CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191615_s0 (105394)

Formula C₃₉H₆₂O₁₃

MW 738.91

InChIKey MLAYKJNHCRIBKC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 120

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 21

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 2.79

logP 1.5509

PSA 204.83

MR 187.553

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -601.28959

PM7_Total_Energy_ev -9467.5202

PM7_Electronic_Energy_ev -118906.4487

PM7_Dipole_Debye 5.55029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev 0.206

PM7_COSMO_Area_square_ang 642.71

PM7_COSMO_Volue_cubic_ang 898.6

PM7_Electron_Affinity_ev -0.206

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 9.658

PM7_Global_Hardness_ev 4.829

PM7_Global_Softness_ev 0.2070822116380203

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -1.20725

PM7_Electrophilicity_ev 2.2128938703665355

OPENEYE_Name (3~{S},5~{R},9~{R},10~{R},13~{S},14~{R},17~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-17-[(1~{S})-1-[(2~{R},5~{R},6~{R})-6-hydroxy-5-methyl-tetrahydropyran-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

SMILES C1=C2C3CCC(C3(CCC2C4(CCC(CC4C1=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O)C)C)C(C7CCC(C(O7)O)C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)C(=O)C=C2[C@@H]3CC[C@@]3([C@H]2CC[C@@H]3[C@@H]([C@H]2CC[C@H]([C@@H](O2)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C39H62O13/c1-17-6-9-27(50-35(17)47)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(32(45)30(43)28(16-40)51-37)52-36-33(46)31(44)29(42)19(3)48-36/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3

InChI_3D 1S/C39H62O13/c1-17-6-9-27(50-35(17)47)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(32(45)30(43)28(16-40)51-37)52-36-33(46)31(44)29(42)19(3)48-36/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3/t17-,18+,19+,20+,22-,23+,24+,25+,27-,28-,29+,30-,31-,32+,33-,34-,35-,36+,37-,38+,39-/m1/s1

AuxInfo 1/0/N:33,37,34,36,35,7,6,4,9,8,5,11,10,12,1,38,16,39,26,18,2,17,13,14,15,3,25,27,21,22,19,20,23,24,28,29,30,32,31,50,40,46,47,44,45,48,49,42,51,41,43,52/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;;;s7;s5;s8;;s2s4;s2s5;s3s12;s7;s6;s8s12;;;s19;s20;s19;s20;s9;s21;s22;s16;s23;s24;s11s14s15;s10s13s17;s16;s26;s31;s32;;s27;s17s25s37;d3;s25s28;s26s29;s27s30;s19;s20;s21;s22;s23;s28;s38;s18s30;s24s29;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;s28;s29;s30;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s44;s45;s46;s47;s48;s49;s50;/rC:-6.3388,3.5127,0;-5.5657,2.8709,0;-7.2812,3.1637,0;-3.5092,4.5625,0;-4.9653,1.2277,0;-2.7319,3.9175,0;;-7.7899,.1999,0;-.8675,.4975,0;-4.0165,1.58,0;-6.8444,.5422,0;-8.3905,1.8285,0;-4.6227,3.2205,0;-5.7368,1.8754,0;-7.452,2.1784,0;.8675,.4975,0;-2.8976,2.9182,0;-8.563,.843,0;-11.5128,-3.4071,0;-12.6572,2.636,0;-12.5127,-3.4191,0;-12.1651,3.5066,0;-11.0182,-2.5379,0;-12.1544,1.7716,0;-.8675,1.5027,0;-13.0233,-2.5532,0;-11.1599,3.5128,0;.8675,1.5027,0;-11.5287,-1.672,0;-11.1492,1.7778,0;-6.6798,1.5342,0;-3.8455,2.5755,0;2.5912,.7997,0;-14.3784,-1.4459,0;-6.5066,2.5191,0;-3.6735,3.5606,0;-2.4147,.211,0;-11.4778,5.2337,0;-2.5903,1.1954,0;-8.05,3.8031,0;0,2.0104,0;-12.5338,-1.6753,0;-10.6469,2.6484,0;-9.8635,-3.9921,0;-13.9919,1.5042,0;-12.1898,-5.139,0;-13.8144,4.0918,0;-10.2574,-1.8889,0;1.2132,2.441,0;-11.6595,6.217,0;-10.2088,1.4379,0;-11.8416,.0498,0;-6.2547,4.0056,0;-3.1899,4.9473,0;-3.894,4.8818,0;-5.3477,.9056,0;-4.7135,.7958,0;-2.2606,3.7505,0;-2.485,4.3522,0;.321,-.3833,0;-.321,-.3833,0;-8.1722,-.1224,0;-7.5398,-.2331,0;-1.0376,.0273,0;-1.36,.5838,0;-3.9268,1.0881,0;-3.5165,1.5825,0;-6.7565,.05,0;-6.3444,.5453,0;-8.4801,2.3204,0;-8.8905,1.8268,0;-4.7068,2.7276,0;-5.2673,2.0474,0;-7.5362,1.6855,0;1.0376,.0273,0;-2.3976,2.9213,0;-8.8116,.4092,0;-11.5946,-3.9003,0;-13.0425,2.9547,0;-12.9808,-3.5948,0;-12.0818,3.9996,0;-10.6328,-2.8565,0;-12.6235,1.5986,0;-1.0404,1.9719,0;-13.4027,-2.8788,0;-10.6918,3.6885,0;1.3597,1.4149,0;-11.0601,-1.4976,0;-11.234,1.285,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;-14.6948,-1.8331,0;-14.0621,-1.0587,0;-14.7656,-1.1296,0;-6.999,2.6057,0;-6.0142,2.4326,0;-6.42,3.0116,0;-4.166,3.6466,0;-3.1809,3.4746,0;-3.5875,4.0532,0;-1.9225,.2988,0;-2.3269,-.2813,0;-2.907,.1232,0;-11.9695,5.1428,0;-10.9861,5.3245,0;-3.0825,1.1076,0;-9.7726,-4.4838,0;-14.4627,1.6728,0;-12.5692,-5.4647,0;-13.9052,4.5834,0;-9.7862,-2.0561,0;.8933,2.8253,0;-12.1307,6.3842,0;

Duplicates ChEBI191615_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191615_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191615_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191615_s0.sdf

Formula	C₃₉H₆₂O₁₃
MW	738.91
InChIKey	MLAYKJNHCRIBKC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	120
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	21
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	2.79
logP	1.5509
PSA	204.83
MR	187.553
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-601.28959
PM7_Total_Energy_ev	-9467.5202
PM7_Electronic_Energy_ev	-118906.4487
PM7_Dipole_Debye	5.55029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	0.206
PM7_COSMO_Area_square_ang	642.71
PM7_COSMO_Volue_cubic_ang	898.6
PM7_Electron_Affinity_ev	-0.206
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	9.658
PM7_Global_Hardness_ev	4.829
PM7_Global_Softness_ev	0.2070822116380203
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-1.20725
PM7_Electrophilicity_ev	2.2128938703665355
OPENEYE_Name	(3~{S},5~{R},9~{R},10~{R},13~{S},14~{R},17~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-17-[(1~{S})-1-[(2~{R},5~{R},6~{R})-6-hydroxy-5-methyl-tetrahydropyran-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILES	C1=C2C3CCC(C3(CCC2C4(CCC(CC4C1=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O)C)C)C(C7CCC(C(O7)O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)C(=O)C=C2[C@@H]3CC[C@@]3([C@H]2CC[C@@H]3[C@@H]([C@H]2CC[C@H]([C@@H](O2)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C39H62O13/c1-17-6-9-27(50-35(17)47)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(32(45)30(43)28(16-40)51-37)52-36-33(46)31(44)29(42)19(3)48-36/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3
InChI_3D	1S/C39H62O13/c1-17-6-9-27(50-35(17)47)18(2)22-7-8-23-21-15-26(41)25-14-20(10-12-39(25,5)24(21)11-13-38(22,23)4)49-37-34(32(45)30(43)28(16-40)51-37)52-36-33(46)31(44)29(42)19(3)48-36/h15,17-20,22-25,27-37,40,42-47H,6-14,16H2,1-5H3/t17-,18+,19+,20+,22-,23+,24+,25+,27-,28-,29+,30-,31-,32+,33-,34-,35-,36+,37-,38+,39-/m1/s1
AuxInfo	1/0/N:33,37,34,36,35,7,6,4,9,8,5,11,10,12,1,38,16,39,26,18,2,17,13,14,15,3,25,27,21,22,19,20,23,24,28,29,30,32,31,50,40,46,47,44,45,48,49,42,51,41,43,52/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;;;s7;s5;s8;;s2s4;s2s5;s3s12;s7;s6;s8s12;;;s19;s20;s19;s20;s9;s21;s22;s16;s23;s24;s11s14s15;s10s13s17;s16;s26;s31;s32;;s27;s17s25s37;d3;s25s28;s26s29;s27s30;s19;s20;s21;s22;s23;s28;s38;s18s30;s24s29;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;s28;s29;s30;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s44;s45;s46;s47;s48;s49;s50;/rC:-6.3388,3.5127,0;-5.5657,2.8709,0;-7.2812,3.1637,0;-3.5092,4.5625,0;-4.9653,1.2277,0;-2.7319,3.9175,0;;-7.7899,.1999,0;-.8675,.4975,0;-4.0165,1.58,0;-6.8444,.5422,0;-8.3905,1.8285,0;-4.6227,3.2205,0;-5.7368,1.8754,0;-7.452,2.1784,0;.8675,.4975,0;-2.8976,2.9182,0;-8.563,.843,0;-11.5128,-3.4071,0;-12.6572,2.636,0;-12.5127,-3.4191,0;-12.1651,3.5066,0;-11.0182,-2.5379,0;-12.1544,1.7716,0;-.8675,1.5027,0;-13.0233,-2.5532,0;-11.1599,3.5128,0;.8675,1.5027,0;-11.5287,-1.672,0;-11.1492,1.7778,0;-6.6798,1.5342,0;-3.8455,2.5755,0;2.5912,.7997,0;-14.3784,-1.4459,0;-6.5066,2.5191,0;-3.6735,3.5606,0;-2.4147,.211,0;-11.4778,5.2337,0;-2.5903,1.1954,0;-8.05,3.8031,0;0,2.0104,0;-12.5338,-1.6753,0;-10.6469,2.6484,0;-9.8635,-3.9921,0;-13.9919,1.5042,0;-12.1898,-5.139,0;-13.8144,4.0918,0;-10.2574,-1.8889,0;1.2132,2.441,0;-11.6595,6.217,0;-10.2088,1.4379,0;-11.8416,.0498,0;-6.2547,4.0056,0;-3.1899,4.9473,0;-3.894,4.8818,0;-5.3477,.9056,0;-4.7135,.7958,0;-2.2606,3.7505,0;-2.485,4.3522,0;.321,-.3833,0;-.321,-.3833,0;-8.1722,-.1224,0;-7.5398,-.2331,0;-1.0376,.0273,0;-1.36,.5838,0;-3.9268,1.0881,0;-3.5165,1.5825,0;-6.7565,.05,0;-6.3444,.5453,0;-8.4801,2.3204,0;-8.8905,1.8268,0;-4.7068,2.7276,0;-5.2673,2.0474,0;-7.5362,1.6855,0;1.0376,.0273,0;-2.3976,2.9213,0;-8.8116,.4092,0;-11.5946,-3.9003,0;-13.0425,2.9547,0;-12.9808,-3.5948,0;-12.0818,3.9996,0;-10.6328,-2.8565,0;-12.6235,1.5986,0;-1.0404,1.9719,0;-13.4027,-2.8788,0;-10.6918,3.6885,0;1.3597,1.4149,0;-11.0601,-1.4976,0;-11.234,1.285,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;-14.6948,-1.8331,0;-14.0621,-1.0587,0;-14.7656,-1.1296,0;-6.999,2.6057,0;-6.0142,2.4326,0;-6.42,3.0116,0;-4.166,3.6466,0;-3.1809,3.4746,0;-3.5875,4.0532,0;-1.9225,.2988,0;-2.3269,-.2813,0;-2.907,.1232,0;-11.9695,5.1428,0;-10.9861,5.3245,0;-3.0825,1.1076,0;-9.7726,-4.4838,0;-14.4627,1.6728,0;-12.5692,-5.4647,0;-13.9052,4.5834,0;-9.7862,-2.0561,0;.8933,2.8253,0;-12.1307,6.3842,0;
Duplicates	ChEBI191615_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191615_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191615_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191615_s0.sdf