CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188259_s0 (102609)

Formula C₄₁H₇₀O₁₅

MW 802.99

InChIKey OIKCVRSUBPKDNH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 132

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 22

ONatoms 15

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.29

logP -0.0575

PSA 248.45

MR 200.482

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -703.94237

PM7_Total_Energy_ev -10411.15123

PM7_Electronic_Energy_ev -145791.24789

PM7_Dipole_Debye 6.73005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev 0.474

PM7_COSMO_Area_square_ang 639.5

PM7_COSMO_Volue_cubic_ang 963.38

PM7_Electron_Affinity_ev -0.474

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 10.056

PM7_Global_Hardness_ev 5.028

PM7_Global_Softness_ev 0.19888623707239458

PM7_Chemical_Potential_ev -4.554

PM7_Electronigativity_ev 4.554

PM7_Back_Donation_Energy_ev -1.257

PM7_Electrophilicity_ev 2.0623424821002385

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S})-2-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(3~{R},5~{R},6~{R},8~{R},9~{R},10~{S},12~{R},13~{S},14~{R},17~{R})-17-[(2~{S},5~{R})-5-[(1~{S})-1,2-dihydroxy-1-methyl-ethyl]-2-methyl-tetrahydrofuran-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol

SMILES C1CC2(C(C1C3(CCC(O3)C(C)(CO)O)C)C(CC4C2(CC(C5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)O)C

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]([C@]4([C@@H]2C(C)(C)[C@H](O)CC4)C)C[C@H]([C@@H]2[C@@]3(C)CC[C@H]2[C@]2(C)CC[C@@H](O2)[C@](CO)(O)C)O)[C@H]([C@H]([C@H]1O)O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C41H70O15/c1-36(2)25(46)9-11-37(3)24-14-20(44)27-19(41(7)13-10-26(56-41)40(6,51)18-43)8-12-38(27,4)39(24,5)15-22(33(36)37)53-35-32(30(49)29(48)23(16-42)54-35)55-34-31(50)28(47)21(45)17-52-34/h19-35,42-51H,8-18H2,1-7H3

InChI_3D 1S/C41H70O15/c1-36(2)25(46)9-11-37(3)24-14-20(44)27-19(41(7)13-10-26(56-41)40(6,51)18-43)8-12-38(27,4)39(24,5)15-22(33(36)37)53-35-32(30(49)29(48)23(16-42)54-35)55-34-31(50)28(47)21(45)17-52-34/h19-35,42-51H,8-18H2,1-7H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,37+,38-,39-,40+,41+/m1/s1

AuxInfo 1/0/N:35,36,32,33,34,38,37,1,2,3,5,4,6,7,8,39,9,40,10,15,17,16,24,11,14,23,12,18,20,19,21,22,13,25,26,30,27,28,29,41,31,52,53,46,47,45,48,50,49,51,54,42,55,43,56,44/E:(1,2)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s7;s10;;s2;s7s12;s8s13;s9;s17;;s19;s18;s19;s3;s20;s21;s22;s5s11s13;s4s12;s8s11s28;s13s14;s6s10;s27;s28;s29;s30;s30;s31;;s24;;s23s38s40;s9s25;s24s26;s23s31;s14;s15;s17;s18;s19;s20;s21;s39;s40;s41;s16s26;s22s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:7.7779,3.6411,0;5.1894,-2.0776,0;10.6038,4.8623,0;6.7843,3.8227,0;5.846,-1.316,0;10.5972,3.8608,0;7.1484,.2022,0;4.8316,1.5214,0;-.8675,1.5027,0;8.1229,2.6888,0;6.1586,.3889,0;7.4644,1.9257,0;4.5148,-.1872,0;4.2004,-1.8956,0;7.803,.974,0;4.1811,.7554,0;-.8675,.4975,0;;1.5648,4.3794,0;2.4309,4.8794,0;.8675,.4975,0;1.5589,3.3794,0;9.6541,5.1751,0;3.2999,4.3742,0;.8675,1.5027,0;2.428,2.8742,0;5.5036,-.3705,0;6.4709,2.1073,0;5.8201,1.3406,0;3.868,-.9519,0;9.6433,3.5554,0;5.1721,.573,0;5.5671,2.5353,0;6.8037,1.1606,0;3.2299,-.182,0;2.3453,-1.8144,0;10.3473,1.9532,0;9.4645,7.1818,0;3.9001,6.018,0;10.7878,7.6806,0;10.3755,6.7695,0;0,2.0104,0;3.3029,3.369,0;9.058,4.3718,0;4.1856,-3.6455,0;8.92,-.3732,0;-1.4629,-1.1481,0;.642,-.7667,0;-.1598,4.0823,0;1.3074,6.2211,0;1.8525,.6702,0;4.2431,6.9574,0;11.2001,8.5917,0;11.2866,6.3573,0;3.0654,2.1037,0;1.2132,2.441,0;8.2706,3.7265,0;7.7802,4.1411,0;5.014,-2.5458,0;5.6195,-2.3325,0;11.1008,4.8072,0;10.7102,5.3509,0;6.8741,4.3146,0;6.2924,3.9126,0;6.1638,-1.702,0;6.2804,-1.0684,0;10.6987,3.3713,0;11.0947,3.9102,0;6.9729,-.266,0;7.5795,-.0511,0;5.0056,1.9902,0;4.4002,1.7741,0;-1.3597,1.4149,0;-1.0404,1.9719,0;8.4406,2.3027,0;6.3236,-.0831,0;7.2981,2.3973,0;4.6829,-.6581,0;3.7072,-1.9777,0;8.2377,1.2212,0;3.7461,.5088,0;-1.36,.5838,0;-.321,-.3833,0;1.3947,4.8496,0;2.753,5.2617,0;1.0376,.0273,0;1.067,3.4686,0;9.2231,5.4286,0;3.7924,4.2878,0;1.3597,1.4149,0;2.1047,2.4928,0;5.6438,.7387,0;4.7004,.4072,0;5.0064,1.0447,0;5.3531,2.0834,0;5.7811,2.9872,0;5.1152,2.7493,0;6.7137,.6687,0;6.8937,1.6524,0;7.2955,1.0705,0;3.6149,.1371,0;2.8449,-.501,0;2.9109,.203,0;2.0989,-1.3793,0;2.5918,-2.2494,0;1.9103,-2.0608,0;9.8895,1.7521,0;10.805,2.1543,0;10.5484,1.4954,0;9.2584,6.7262,0;9.6706,7.6373,0;9.0089,7.3879,0;3.4304,6.1895,0;4.3698,5.8466,0;10.3323,7.8867,0;11.2433,7.4745,0;3.7505,-3.8918,0;9.4129,-.2893,0;-1.9551,-1.2359,0;.4706,-1.2363,0;-.4797,4.4666,0;1.4789,6.6908,0;2.0239,1.1399,0;3.922,7.3407,0;10.9086,8.9979,0;11.6929,6.6487,0;

Duplicates ChEBI188259_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188259_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188259_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188259_s0.sdf

Formula	C₄₁H₇₀O₁₅
MW	802.99
InChIKey	OIKCVRSUBPKDNH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	132
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	22
ONatoms	15
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.29
logP	-0.0575
PSA	248.45
MR	200.482
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-703.94237
PM7_Total_Energy_ev	-10411.15123
PM7_Electronic_Energy_ev	-145791.24789
PM7_Dipole_Debye	6.73005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	0.474
PM7_COSMO_Area_square_ang	639.5
PM7_COSMO_Volue_cubic_ang	963.38
PM7_Electron_Affinity_ev	-0.474
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	10.056
PM7_Global_Hardness_ev	5.028
PM7_Global_Softness_ev	0.19888623707239458
PM7_Chemical_Potential_ev	-4.554
PM7_Electronigativity_ev	4.554
PM7_Back_Donation_Energy_ev	-1.257
PM7_Electrophilicity_ev	2.0623424821002385
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S})-2-[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(3~{R},5~{R},6~{R},8~{R},9~{R},10~{S},12~{R},13~{S},14~{R},17~{R})-17-[(2~{S},5~{R})-5-[(1~{S})-1,2-dihydroxy-1-methyl-ethyl]-2-methyl-tetrahydrofuran-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol
SMILES	C1CC2(C(C1C3(CCC(O3)C(C)(CO)O)C)C(CC4C2(CC(C5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]([C@]4([C@@H]2C(C)(C)[C@H](O)CC4)C)C[C@H]([C@@H]2[C@@]3(C)CC[C@H]2[C@]2(C)CC[C@@H](O2)[C@](CO)(O)C)O)[C@H]([C@H]([C@H]1O)O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C41H70O15/c1-36(2)25(46)9-11-37(3)24-14-20(44)27-19(41(7)13-10-26(56-41)40(6,51)18-43)8-12-38(27,4)39(24,5)15-22(33(36)37)53-35-32(30(49)29(48)23(16-42)54-35)55-34-31(50)28(47)21(45)17-52-34/h19-35,42-51H,8-18H2,1-7H3
InChI_3D	1S/C41H70O15/c1-36(2)25(46)9-11-37(3)24-14-20(44)27-19(41(7)13-10-26(56-41)40(6,51)18-43)8-12-38(27,4)39(24,5)15-22(33(36)37)53-35-32(30(49)29(48)23(16-42)54-35)55-34-31(50)28(47)21(45)17-52-34/h19-35,42-51H,8-18H2,1-7H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,37+,38-,39-,40+,41+/m1/s1
AuxInfo	1/0/N:35,36,32,33,34,38,37,1,2,3,5,4,6,7,8,39,9,40,10,15,17,16,24,11,14,23,12,18,20,19,21,22,13,25,26,30,27,28,29,41,31,52,53,46,47,45,48,50,49,51,54,42,55,43,56,44/E:(1,2)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s7;s10;;s2;s7s12;s8s13;s9;s17;;s19;s18;s19;s3;s20;s21;s22;s5s11s13;s4s12;s8s11s28;s13s14;s6s10;s27;s28;s29;s30;s30;s31;;s24;;s23s38s40;s9s25;s24s26;s23s31;s14;s15;s17;s18;s19;s20;s21;s39;s40;s41;s16s26;s22s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:7.7779,3.6411,0;5.1894,-2.0776,0;10.6038,4.8623,0;6.7843,3.8227,0;5.846,-1.316,0;10.5972,3.8608,0;7.1484,.2022,0;4.8316,1.5214,0;-.8675,1.5027,0;8.1229,2.6888,0;6.1586,.3889,0;7.4644,1.9257,0;4.5148,-.1872,0;4.2004,-1.8956,0;7.803,.974,0;4.1811,.7554,0;-.8675,.4975,0;;1.5648,4.3794,0;2.4309,4.8794,0;.8675,.4975,0;1.5589,3.3794,0;9.6541,5.1751,0;3.2999,4.3742,0;.8675,1.5027,0;2.428,2.8742,0;5.5036,-.3705,0;6.4709,2.1073,0;5.8201,1.3406,0;3.868,-.9519,0;9.6433,3.5554,0;5.1721,.573,0;5.5671,2.5353,0;6.8037,1.1606,0;3.2299,-.182,0;2.3453,-1.8144,0;10.3473,1.9532,0;9.4645,7.1818,0;3.9001,6.018,0;10.7878,7.6806,0;10.3755,6.7695,0;0,2.0104,0;3.3029,3.369,0;9.058,4.3718,0;4.1856,-3.6455,0;8.92,-.3732,0;-1.4629,-1.1481,0;.642,-.7667,0;-.1598,4.0823,0;1.3074,6.2211,0;1.8525,.6702,0;4.2431,6.9574,0;11.2001,8.5917,0;11.2866,6.3573,0;3.0654,2.1037,0;1.2132,2.441,0;8.2706,3.7265,0;7.7802,4.1411,0;5.014,-2.5458,0;5.6195,-2.3325,0;11.1008,4.8072,0;10.7102,5.3509,0;6.8741,4.3146,0;6.2924,3.9126,0;6.1638,-1.702,0;6.2804,-1.0684,0;10.6987,3.3713,0;11.0947,3.9102,0;6.9729,-.266,0;7.5795,-.0511,0;5.0056,1.9902,0;4.4002,1.7741,0;-1.3597,1.4149,0;-1.0404,1.9719,0;8.4406,2.3027,0;6.3236,-.0831,0;7.2981,2.3973,0;4.6829,-.6581,0;3.7072,-1.9777,0;8.2377,1.2212,0;3.7461,.5088,0;-1.36,.5838,0;-.321,-.3833,0;1.3947,4.8496,0;2.753,5.2617,0;1.0376,.0273,0;1.067,3.4686,0;9.2231,5.4286,0;3.7924,4.2878,0;1.3597,1.4149,0;2.1047,2.4928,0;5.6438,.7387,0;4.7004,.4072,0;5.0064,1.0447,0;5.3531,2.0834,0;5.7811,2.9872,0;5.1152,2.7493,0;6.7137,.6687,0;6.8937,1.6524,0;7.2955,1.0705,0;3.6149,.1371,0;2.8449,-.501,0;2.9109,.203,0;2.0989,-1.3793,0;2.5918,-2.2494,0;1.9103,-2.0608,0;9.8895,1.7521,0;10.805,2.1543,0;10.5484,1.4954,0;9.2584,6.7262,0;9.6706,7.6373,0;9.0089,7.3879,0;3.4304,6.1895,0;4.3698,5.8466,0;10.3323,7.8867,0;11.2433,7.4745,0;3.7505,-3.8918,0;9.4129,-.2893,0;-1.9551,-1.2359,0;.4706,-1.2363,0;-.4797,4.4666,0;1.4789,6.6908,0;2.0239,1.1399,0;3.922,7.3407,0;10.9086,8.9979,0;11.6929,6.6487,0;
Duplicates	ChEBI188259_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188259_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188259_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188259_s0.sdf