CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185911 (100496)

Formula C₄₁H₆₆O₁₄

MW 782.96

InChIKey XOBTZVANUMVPCS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 55

Number_Rings 7

Number_Bonds 127

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 14

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.63

logP 0.897

PSA 236.06

MR 197.365

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -645.99462

PM7_Total_Energy_ev -10062.15903

PM7_Electronic_Energy_ev -137455.43102

PM7_Dipole_Debye 9.00337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev 0.573

PM7_COSMO_Area_square_ang 634.18

PM7_COSMO_Volue_cubic_ang 944.57

PM7_Electron_Affinity_ev -0.573

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 9.782

PM7_Global_Hardness_ev 4.891

PM7_Global_Softness_ev 0.20445716622367613

PM7_Chemical_Potential_ev -4.318

PM7_Electronigativity_ev 4.318

PM7_Back_Donation_Energy_ev -1.22275

PM7_Electrophilicity_ev 1.9060646084645267

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

SMILES C1=C2C3CC(CCC3(CCC2(C4(CC(C5C(C4C1)(CC(C(C5(C)CO)O)O)C)O)C)C)C(=O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)(C)C

Canonical_SMILES OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)C

InChI 1/C41H66O14/c1-19-26(46)28(48)29(49)33(53-19)54-30-27(47)24(45)17-52-34(30)55-35(51)41-12-10-36(2,3)14-21(41)20-8-9-25-37(4)15-23(44)32(50)38(5,18-42)31(37)22(43)16-40(25,7)39(20,6)11-13-41/h8,19,21-34,42-50H,9-18H2,1-7H3

InChI_3D 1S/C41H66O14/c1-19-26(46)28(48)29(49)33(53-19)54-30-27(47)24(45)17-52-34(30)55-35(51)41-12-10-36(2,3)14-21(41)20-8-9-25-37(4)15-23(44)32(50)38(5,18-42)31(37)22(43)16-40(25,7)39(20,6)11-13-41/h8,19,21-34,42-50H,9-18H2,1-7H3/t19-,21-,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,34-,37+,38-,39+,40+,41-/m0/s1

AuxInfo 1/0/N:34,38,39,36,40,35,37,1,4,8,5,7,6,9,11,10,12,41,25,2,13,16,17,18,14,21,19,20,22,23,15,24,26,27,3,32,30,33,28,31,29,53,45,46,47,50,48,49,51,52,42,43,44,55,54/E:(2,3)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;s7;;;;;s2s9;s4;;s10s15;s11;s12;s18;;s20;s20;s19;s17;s21;s22;s23;s2s5;s3s6s7s13;s11s14s15;s10s14s28;s8s9;s15s24;s25;s28;s30;s31;s32;s32;s33;s33;d3;s12s27;s25s26;s16;s17;s18;s19;s20;s21;s22;s24;s41;s3s27;s23s26;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:2.8826,6.9351,0;2.5387,5.9854,0;.5734,3.2096,0;3.8782,7.1145,0;2.8403,4.2378,0;1.8311,4.0655,0;.1691,4.6764,0;-.4822,5.4647,0;.8815,6.5959,0;4.8338,4.6073,0;5.8677,7.4513,0;-.8675,1.5027,0;1.5349,5.8119,0;4.5359,6.3356,0;6.1758,5.7405,0;5.8326,4.7807,0;6.8528,7.6309,0;-.8675,.4975,0;;4.5726,.8481,0;4.5784,-.1519,0;3.7065,1.3481,0;.8675,.4975,0;7.5056,6.8614,0;3.7094,-.6571,0;2.8375,.8429,0;.8675,1.5027,0;3.1902,5.2064,0;1.1784,4.8517,0;5.5292,6.5102,0;4.1854,5.3841,0;-.1232,6.4245,0;7.1633,5.9164,0;2.5938,-2.0054,0;3.532,6.1462,0;6.5136,6.686,0;5.1708,5.5545,0;-1.8442,6.7417,0;-.1116,8.1744,0;8.8872,5.6153,0;7.1663,4.1664,0;-.412,3.0398,0;0,2.0104,0;2.8345,-.1622,0;5.8328,3.0307,0;6.2449,9.2719,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.9127,1.7885,0;6.3003,.1604,0;2.5789,2.6864,0;8.625,8.2066,0;7.168,3.1664,0;1.2132,2.441,0;1.8525,.6702,0;2.5601,7.3172,0;3.7055,7.5837,0;4.3103,7.3659,0;3.3327,4.1509,0;2.8389,3.7378,0;1.9996,3.5947,0;1.3968,3.8178,0;.3381,4.2059,0;-.2654,4.429,0;-.8067,5.0843,0;-.9131,5.7183,0;.7127,7.0666,0;1.3155,6.8441,0;5.0035,4.137,0;4.4001,4.3584,0;5.3749,7.5359,0;5.8651,7.9513,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.8544,5.4273,0;4.7063,6.8057,0;6.3463,6.2105,0;6.3252,4.6953,0;7.2844,7.8833,0;-1.36,.5838,0;-.321,-.3833,0;5.0653,.7632,0;4.7513,-.6211,0;4.0275,1.7314,0;1.0376,.0273,0;7.9393,6.6126,0;4.0327,-1.0385,0;2.666,1.3126,0;1.3597,1.4149,0;2.979,-2.3241,0;2.2086,-1.6866,0;2.2751,-2.3906,0;3.0621,6.3171,0;4.0019,5.9753,0;3.7029,6.6161,0;6.4257,7.1782,0;6.6015,6.1938,0;7.0058,6.7739,0;5.0855,6.0472,0;5.256,5.0619,0;5.6634,5.6398,0;-1.9349,6.25,0;-1.7536,7.2334,0;-2.3359,6.8323,0;-.6116,8.1777,0;.3884,8.1711,0;-.1083,8.6744,0;8.8012,5.1228,0;8.9732,6.1079,0;9.3797,5.5293,0;7.6663,4.1673,0;6.6663,4.1656,0;6.2659,2.7808,0;6.5642,9.6567,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.4049,1.8763,0;6.6236,-.221,0;2.0867,2.5986,0;9.1177,8.1218,0;7.6014,2.9172,0;

Duplicates ChEBI185911

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185911.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185911.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185911.sdf

Formula	C₄₁H₆₆O₁₄
MW	782.96
InChIKey	XOBTZVANUMVPCS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	55
Number_Rings	7
Number_Bonds	127
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	14
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.63
logP	0.897
PSA	236.06
MR	197.365
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-645.99462
PM7_Total_Energy_ev	-10062.15903
PM7_Electronic_Energy_ev	-137455.43102
PM7_Dipole_Debye	9.00337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	0.573
PM7_COSMO_Area_square_ang	634.18
PM7_COSMO_Volue_cubic_ang	944.57
PM7_Electron_Affinity_ev	-0.573
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	9.782
PM7_Global_Hardness_ev	4.891
PM7_Global_Softness_ev	0.20445716622367613
PM7_Chemical_Potential_ev	-4.318
PM7_Electronigativity_ev	4.318
PM7_Back_Donation_Energy_ev	-1.22275
PM7_Electrophilicity_ev	1.9060646084645267
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl] (4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{R},8~{a}~{R},9~{R},10~{R},11~{S},12~{a}~{R},14~{b}~{S})-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylate
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CC(C5C(C4C1)(CC(C(C5(C)CO)O)O)C)O)C)C)C(=O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)(C)C
Canonical_SMILES	OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)C
InChI	1/C41H66O14/c1-19-26(46)28(48)29(49)33(53-19)54-30-27(47)24(45)17-52-34(30)55-35(51)41-12-10-36(2,3)14-21(41)20-8-9-25-37(4)15-23(44)32(50)38(5,18-42)31(37)22(43)16-40(25,7)39(20,6)11-13-41/h8,19,21-34,42-50H,9-18H2,1-7H3
InChI_3D	1S/C41H66O14/c1-19-26(46)28(48)29(49)33(53-19)54-30-27(47)24(45)17-52-34(30)55-35(51)41-12-10-36(2,3)14-21(41)20-8-9-25-37(4)15-23(44)32(50)38(5,18-42)31(37)22(43)16-40(25,7)39(20,6)11-13-41/h8,19,21-34,42-50H,9-18H2,1-7H3/t19-,21-,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,34-,37+,38-,39+,40+,41-/m0/s1
AuxInfo	1/0/N:34,38,39,36,40,35,37,1,4,8,5,7,6,9,11,10,12,41,25,2,13,16,17,18,14,21,19,20,22,23,15,24,26,27,3,32,30,33,28,31,29,53,45,46,47,50,48,49,51,52,42,43,44,55,54/E:(2,3)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;s7;;;;;s2s9;s4;;s10s15;s11;s12;s18;;s20;s20;s19;s17;s21;s22;s23;s2s5;s3s6s7s13;s11s14s15;s10s14s28;s8s9;s15s24;s25;s28;s30;s31;s32;s32;s33;s33;d3;s12s27;s25s26;s16;s17;s18;s19;s20;s21;s22;s24;s41;s3s27;s23s26;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:2.8826,6.9351,0;2.5387,5.9854,0;.5734,3.2096,0;3.8782,7.1145,0;2.8403,4.2378,0;1.8311,4.0655,0;.1691,4.6764,0;-.4822,5.4647,0;.8815,6.5959,0;4.8338,4.6073,0;5.8677,7.4513,0;-.8675,1.5027,0;1.5349,5.8119,0;4.5359,6.3356,0;6.1758,5.7405,0;5.8326,4.7807,0;6.8528,7.6309,0;-.8675,.4975,0;;4.5726,.8481,0;4.5784,-.1519,0;3.7065,1.3481,0;.8675,.4975,0;7.5056,6.8614,0;3.7094,-.6571,0;2.8375,.8429,0;.8675,1.5027,0;3.1902,5.2064,0;1.1784,4.8517,0;5.5292,6.5102,0;4.1854,5.3841,0;-.1232,6.4245,0;7.1633,5.9164,0;2.5938,-2.0054,0;3.532,6.1462,0;6.5136,6.686,0;5.1708,5.5545,0;-1.8442,6.7417,0;-.1116,8.1744,0;8.8872,5.6153,0;7.1663,4.1664,0;-.412,3.0398,0;0,2.0104,0;2.8345,-.1622,0;5.8328,3.0307,0;6.2449,9.2719,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.9127,1.7885,0;6.3003,.1604,0;2.5789,2.6864,0;8.625,8.2066,0;7.168,3.1664,0;1.2132,2.441,0;1.8525,.6702,0;2.5601,7.3172,0;3.7055,7.5837,0;4.3103,7.3659,0;3.3327,4.1509,0;2.8389,3.7378,0;1.9996,3.5947,0;1.3968,3.8178,0;.3381,4.2059,0;-.2654,4.429,0;-.8067,5.0843,0;-.9131,5.7183,0;.7127,7.0666,0;1.3155,6.8441,0;5.0035,4.137,0;4.4001,4.3584,0;5.3749,7.5359,0;5.8651,7.9513,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.8544,5.4273,0;4.7063,6.8057,0;6.3463,6.2105,0;6.3252,4.6953,0;7.2844,7.8833,0;-1.36,.5838,0;-.321,-.3833,0;5.0653,.7632,0;4.7513,-.6211,0;4.0275,1.7314,0;1.0376,.0273,0;7.9393,6.6126,0;4.0327,-1.0385,0;2.666,1.3126,0;1.3597,1.4149,0;2.979,-2.3241,0;2.2086,-1.6866,0;2.2751,-2.3906,0;3.0621,6.3171,0;4.0019,5.9753,0;3.7029,6.6161,0;6.4257,7.1782,0;6.6015,6.1938,0;7.0058,6.7739,0;5.0855,6.0472,0;5.256,5.0619,0;5.6634,5.6398,0;-1.9349,6.25,0;-1.7536,7.2334,0;-2.3359,6.8323,0;-.6116,8.1777,0;.3884,8.1711,0;-.1083,8.6744,0;8.8012,5.1228,0;8.9732,6.1079,0;9.3797,5.5293,0;7.6663,4.1673,0;6.6663,4.1656,0;6.2659,2.7808,0;6.5642,9.6567,0;-1.9551,-1.2359,0;.9521,-1.8113,0;5.4049,1.8763,0;6.6236,-.221,0;2.0867,2.5986,0;9.1177,8.1218,0;7.6014,2.9172,0;
Duplicates	ChEBI185911
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185911.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185911.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185911.sdf