CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14081 (11803)

Formula C₄₈H₇₈O₁₉

MW 959.13

InChIKey WYQVAPGDARQUBT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 145

Number_Heavy_Atoms 67

Number_Rings 8

Number_Bonds 152

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 27

ONatoms 19

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 0.3

logP -1.0328

PSA 315.21

MR 234.816

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -865.91884

PM7_Total_Energy_ev -12560.27689

PM7_Electronic_Energy_ev -189054.56962

PM7_Dipole_Debye 2.70578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev 0.328

PM7_COSMO_Area_square_ang 744.5

PM7_COSMO_Volue_cubic_ang 1155.74

PM7_Electron_Affinity_ev -0.328

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 9.391

PM7_Global_Hardness_ev 4.6955

PM7_Global_Softness_ev 0.21296986476413587

PM7_Chemical_Potential_ev -4.3675

PM7_Electronigativity_ev 4.3675

PM7_Back_Donation_Energy_ev -1.173875

PM7_Electrophilicity_ev 2.031206074965392

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{R},11~{R},12~{a}~{R},14~{b}~{S})-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6~{a},6~{b},9,12~{a}-hexamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylate

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CC(C(C5(C)CO)O)O)C)C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O)C)C

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O

InChI 1/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3

InChI_3D 1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1

AuxInfo 1/0/N:39,40,41,44,45,42,43,1,4,6,5,10,8,7,9,11,47,46,48,15,16,28,2,17,30,29,14,13,12,21,22,18,19,20,25,24,26,23,27,33,32,31,3,37,38,34,36,35,63,64,53,57,58,54,55,56,60,59,61,62,49,67,50,52,51,66,65/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s6;s7;s5;;s2;s4;s5;s6;s12s15;s11;;;;s18;s19;s20;s19;s18;s20;s17;s21;s22;s23;s24;s25;s26;s2s7;s3s8s9s12;s10s13s34;s11s13s14;s14s27;s15;s16;s28;s34;s36;s37;s38;s29;s30;s38;d3;s28s32;s29s31;s30s33;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s47;s48;s3s31;s23s32;s33s46;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:7.5765,12.5636,0;6.5822,12.386,0;3.513,10.9206,0;7.9224,13.5142,0;5.9543,15.8366,0;5.5561,9.4973,0;4.9112,12.9799,0;4.8899,10.273,0;4.57,12.0146,0;5.6138,14.8817,0;8.592,15.4177,0;6.2407,11.4262,0;7.2664,14.2947,0;6.9584,16.0118,0;6.5629,9.6881,0;6.9024,10.6491,0;8.9363,16.358,0;;.5668,9.1971,0;.575,3.5579,0;-.8675,.4975,0;.9097,8.2578,0;1.5589,3.3794,0;1.2043,9.9676,0;.8675,.4975,0;.2321,4.4973,0;8.2888,17.132,0;-.8675,1.5027,0;1.9003,8.0871,0;2.2066,4.1481,0;2.195,9.7969,0;.8675,1.5027,0;.8797,5.266,0;5.9252,13.1603,0;5.234,11.238,0;6.2692,14.1108,0;7.6072,15.2439,0;7.2995,16.9551,0;6.5833,7.9383,0;8.4255,9.7873,0;-2.5903,1.1954,0;6.9093,13.3375,0;6.6045,15.053,0;7.9476,16.1842,0;7.2955,18.7051,0;1.5601,7.1467,0;3.7273,5.0141,0;5.5754,17.2552,0;2.8642,11.6816,0;0,2.0104,0;2.548,8.8558,0;1.8703,5.0953,0;10.4503,15.4803,0;1.1236,-1.3417,0;-.5646,10.5322,0;-.41,3.3852,0;-1.4629,-1.1481,0;-.8131,7.9505,0;1.7949,11.6149,0;2.5912,.7997,0;-.8914,5.839,0;9.8046,18.0067,0;4.5963,5.509,0;4.5902,17.4267,0;3.1784,9.9782,0;1.2132,2.441,0;1.2199,6.2064,0;7.8983,12.1809,0;8.3555,13.2644,0;8.2435,13.8975,0;5.9538,16.3366,0;5.4616,15.9215,0;5.1261,9.2422,0;5.7329,9.0296,0;4.9092,13.4799,0;4.4183,13.0634,0;4.4548,10.5195,0;4.5722,9.8869,0;4.1347,12.2606,0;4.2522,11.6287,0;5.1792,15.1289,0;5.2949,14.4966,0;8.5918,14.9177,0;9.0843,15.3303,0;5.916,11.8064,0;7.7586,14.3828,0;7.4506,16.1,0;7.0562,9.6065,0;7.2208,11.0347,0;9.2583,16.7405,0;-.321,-.3833,0;.1345,8.9459,0;.5735,3.0579,0;-1.36,.5838,0;.9112,7.7578,0;1.9912,3.1281,0;.7699,10.215,0;1.0376,.0273,0;-.201,4.2473,0;8.1173,17.6016,0;-1.0404,1.9719,0;2.3333,7.8371,0;2.5265,3.7638,0;2.192,10.2969,0;1.3597,1.4149,0;.4467,5.516,0;6.0833,7.9324,0;7.0833,7.9441,0;6.5891,7.4383,0;8.1793,9.3522,0;8.6718,10.2225,0;8.8607,9.5411,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;6.9979,12.8454,0;6.8207,13.8296,0;7.4014,13.4261,0;7.0756,14.8853,0;6.1335,15.2206,0;6.7722,15.524,0;8.4177,16.014,0;7.4774,16.3544,0;8.1178,16.6543,0;7.7955,18.7062,0;6.7955,18.704,0;7.2943,19.2051,0;1.09,7.3168,0;2.0303,6.9766,0;3.9747,4.5796,0;3.4799,5.4486,0;5.6611,17.7478,0;5.4897,16.7626,0;10.8838,15.7296,0;.9521,-1.8113,0;-1.0566,10.443,0;-.5815,2.9156,0;-1.9551,-1.2359,0;-.9832,7.4803,0;1.4716,11.9964,0;2.9122,.4164,0;-1.3839,5.7527,0;9.8047,18.5067,0;5.0278,5.2564,0;4.4182,17.8961,0;

Duplicates DB14081

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14081.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14081.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14081.sdf

Formula	C₄₈H₇₈O₁₉
MW	959.13
InChIKey	WYQVAPGDARQUBT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	145
Number_Heavy_Atoms	67
Number_Rings	8
Number_Bonds	152
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	27
ONatoms	19
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	0.3
logP	-1.0328
PSA	315.21
MR	234.816
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-865.91884
PM7_Total_Energy_ev	-12560.27689
PM7_Electronic_Energy_ev	-189054.56962
PM7_Dipole_Debye	2.70578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	0.328
PM7_COSMO_Area_square_ang	744.5
PM7_COSMO_Volue_cubic_ang	1155.74
PM7_Electron_Affinity_ev	-0.328
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	9.391
PM7_Global_Hardness_ev	4.6955
PM7_Global_Softness_ev	0.21296986476413587
PM7_Chemical_Potential_ev	-4.3675
PM7_Electronigativity_ev	4.3675
PM7_Back_Donation_Energy_ev	-1.173875
PM7_Electrophilicity_ev	2.031206074965392
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{R},11~{R},12~{a}~{R},14~{b}~{S})-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6~{a},6~{b},9,12~{a}-hexamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylate
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CC(C(C5(C)CO)O)O)C)C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
InChI	1/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3
InChI_3D	1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1
AuxInfo	1/0/N:39,40,41,44,45,42,43,1,4,6,5,10,8,7,9,11,47,46,48,15,16,28,2,17,30,29,14,13,12,21,22,18,19,20,25,24,26,23,27,33,32,31,3,37,38,34,36,35,63,64,53,57,58,54,55,56,60,59,61,62,49,67,50,52,51,66,65/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s6;s7;s5;;s2;s4;s5;s6;s12s15;s11;;;;s18;s19;s20;s19;s18;s20;s17;s21;s22;s23;s24;s25;s26;s2s7;s3s8s9s12;s10s13s34;s11s13s14;s14s27;s15;s16;s28;s34;s36;s37;s38;s29;s30;s38;d3;s28s32;s29s31;s30s33;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s47;s48;s3s31;s23s32;s33s46;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:7.5765,12.5636,0;6.5822,12.386,0;3.513,10.9206,0;7.9224,13.5142,0;5.9543,15.8366,0;5.5561,9.4973,0;4.9112,12.9799,0;4.8899,10.273,0;4.57,12.0146,0;5.6138,14.8817,0;8.592,15.4177,0;6.2407,11.4262,0;7.2664,14.2947,0;6.9584,16.0118,0;6.5629,9.6881,0;6.9024,10.6491,0;8.9363,16.358,0;;.5668,9.1971,0;.575,3.5579,0;-.8675,.4975,0;.9097,8.2578,0;1.5589,3.3794,0;1.2043,9.9676,0;.8675,.4975,0;.2321,4.4973,0;8.2888,17.132,0;-.8675,1.5027,0;1.9003,8.0871,0;2.2066,4.1481,0;2.195,9.7969,0;.8675,1.5027,0;.8797,5.266,0;5.9252,13.1603,0;5.234,11.238,0;6.2692,14.1108,0;7.6072,15.2439,0;7.2995,16.9551,0;6.5833,7.9383,0;8.4255,9.7873,0;-2.5903,1.1954,0;6.9093,13.3375,0;6.6045,15.053,0;7.9476,16.1842,0;7.2955,18.7051,0;1.5601,7.1467,0;3.7273,5.0141,0;5.5754,17.2552,0;2.8642,11.6816,0;0,2.0104,0;2.548,8.8558,0;1.8703,5.0953,0;10.4503,15.4803,0;1.1236,-1.3417,0;-.5646,10.5322,0;-.41,3.3852,0;-1.4629,-1.1481,0;-.8131,7.9505,0;1.7949,11.6149,0;2.5912,.7997,0;-.8914,5.839,0;9.8046,18.0067,0;4.5963,5.509,0;4.5902,17.4267,0;3.1784,9.9782,0;1.2132,2.441,0;1.2199,6.2064,0;7.8983,12.1809,0;8.3555,13.2644,0;8.2435,13.8975,0;5.9538,16.3366,0;5.4616,15.9215,0;5.1261,9.2422,0;5.7329,9.0296,0;4.9092,13.4799,0;4.4183,13.0634,0;4.4548,10.5195,0;4.5722,9.8869,0;4.1347,12.2606,0;4.2522,11.6287,0;5.1792,15.1289,0;5.2949,14.4966,0;8.5918,14.9177,0;9.0843,15.3303,0;5.916,11.8064,0;7.7586,14.3828,0;7.4506,16.1,0;7.0562,9.6065,0;7.2208,11.0347,0;9.2583,16.7405,0;-.321,-.3833,0;.1345,8.9459,0;.5735,3.0579,0;-1.36,.5838,0;.9112,7.7578,0;1.9912,3.1281,0;.7699,10.215,0;1.0376,.0273,0;-.201,4.2473,0;8.1173,17.6016,0;-1.0404,1.9719,0;2.3333,7.8371,0;2.5265,3.7638,0;2.192,10.2969,0;1.3597,1.4149,0;.4467,5.516,0;6.0833,7.9324,0;7.0833,7.9441,0;6.5891,7.4383,0;8.1793,9.3522,0;8.6718,10.2225,0;8.8607,9.5411,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;6.9979,12.8454,0;6.8207,13.8296,0;7.4014,13.4261,0;7.0756,14.8853,0;6.1335,15.2206,0;6.7722,15.524,0;8.4177,16.014,0;7.4774,16.3544,0;8.1178,16.6543,0;7.7955,18.7062,0;6.7955,18.704,0;7.2943,19.2051,0;1.09,7.3168,0;2.0303,6.9766,0;3.9747,4.5796,0;3.4799,5.4486,0;5.6611,17.7478,0;5.4897,16.7626,0;10.8838,15.7296,0;.9521,-1.8113,0;-1.0566,10.443,0;-.5815,2.9156,0;-1.9551,-1.2359,0;-.9832,7.4803,0;1.4716,11.9964,0;2.9122,.4164,0;-1.3839,5.7527,0;9.8047,18.5067,0;5.0278,5.2564,0;4.4182,17.8961,0;
Duplicates	DB14081
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14081.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14081.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14081.sdf