CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102985_s0 (3090)

Formula C₃₂H₅₀O₆

MW 530.74

InChIKey PGURRWRAZQDMEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.41

logP 5.3817

PSA 96.36

MR 148.786

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.23937

PM7_Total_Energy_ev -6377.33547

PM7_Electronic_Energy_ev -74540.00281

PM7_Dipole_Debye 3.97946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev 0.842

PM7_COSMO_Area_square_ang 481.71

PM7_COSMO_Volue_cubic_ang 684.87

PM7_Electron_Affinity_ev -0.842

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 9.967

PM7_Global_Hardness_ev 4.9835

PM7_Global_Softness_ev 0.20066218521119694

PM7_Chemical_Potential_ev -4.1415

PM7_Electronigativity_ev 4.1415

PM7_Back_Donation_Energy_ev -1.245875

PM7_Electrophilicity_ev 1.7208811327380356

OPENEYE_Name [(1~{S},3~{R})-3-[(5~{S},8~{R},9~{S},10~{R},11~{R},12~{S},14~{R})-11,12-dihydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2~{R})-3,3-dimethyloxiran-2-yl]butyl] acetate

SMILES C12=C(CCC1(C3(CCC4C(C(=O)CCC4(C3C(C2O)O)C)(C)C)C)C)C(C)CC(C5C(O5)(C)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2[C@H](O)[C@H](O)[C@@H]3[C@@]([C@]2(CC1)C)(C)CC[C@H]1[C@@]3(C)CCC(=O)C1(C)C)C

InChI 1/C32H50O6/c1-17(16-20(37-18(2)33)27-29(5,6)38-27)19-10-14-31(8)23(19)24(35)25(36)26-30(7)13-12-22(34)28(3,4)21(30)11-15-32(26,31)9/h17,20-21,24-27,35-36H,10-16H2,1-9H3

InChI_3D 1S/C32H50O6/c1-17(16-20(37-18(2)33)27-29(5,6)38-27)19-10-14-31(8)23(19)24(35)25(36)26-30(7)13-12-22(34)28(3,4)21(30)11-15-32(26,31)9/h17,20-21,24-27,35-36H,10-16H2,1-9H3/t17-,20+,21-,24+,25+,26+,27-,30-,31+,32-/m1/s1

AuxInfo 1/0/N:29,21,23,24,27,28,25,22,26,5,9,6,8,7,10,30,31,4,2,32,12,3,1,11,14,13,15,17,20,18,16,19,34,33,36,37,38,35/E:(3,4)(5,6)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s5;s6;;s9;s1;s9;;s11s13;;s1s7;s3s12;s8s12s13;s10s13s16;s15;s4;s16;s17;s17;s18;s19;s20;s20;;;s2s29s30;s15s30;d3;d4;s15s20;s11;s14;s4s32;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;s36;s37;/rC:-2.8958,-3.4197,0;-2.2434,-2.6514,0;-6.1291,-7.267,0;-1.5005,.128,0;-2.596,-1.7019,0;-5.1387,-7.4411,0;-3.5911,-1.5283,0;-4.4882,-6.6743,0;-6.1697,-4.6163,0;-5.5252,-3.8451,0;-2.5495,-4.3687,0;-5.8284,-5.5561,0;-4.1893,-4.9669,0;-3.198,-5.1458,0;;-3.8908,-3.2461,0;-6.469,-6.326,0;-4.8382,-5.7315,0;-4.5354,-4.018,0;1,0,0;-2.4854,.3013,0;-4.7979,-2.8254,0;-7.5965,-4.9876,0;-7.9848,-7.2007,0;-5.4788,-6.4994,0;-3.5504,-4.1902,0;2.6449,.5973,0;1.3033,-1.7235,0;-.6932,-3.9395,0;-.3466,-1.9697,0;-.5199,-2.9546,0;-.1733,-.9849,0;-6.7726,-8.0324,0;-.858,.8943,0;.5,.8682,0;-1.4219,-5.7069,0;-3.5416,-6.0849,0;-1.1582,-.8116,0;-2.1041,-1.6126,0;-2.5977,-1.2019,0;-5.3104,-7.9107,0;-4.7065,-7.6926,0;-3.5052,-1.0357,0;-4.0837,-1.4423,0;-4.1674,-7.0577,0;-4.0558,-6.4232,0;-6.4915,-4.2336,0;-6.6026,-4.8663,0;-5.355,-3.3749,0;-5.9587,-3.5959,0;-2.1169,-4.1181,0;-5.5067,-5.1734,0;-4.6815,-4.8789,0;-2.7648,-5.3955,0;-.47,.1707,0;-2.572,-.1912,0;-2.3987,.7937,0;-2.9778,.3879,0;-4.5875,-2.3718,0;-5.0083,-3.279,0;-5.2515,-2.615,0;-7.2141,-4.6655,0;-7.9789,-5.3098,0;-7.9186,-4.6052,0;-7.7349,-7.6338,0;-8.2347,-6.7676,0;-8.4179,-7.4506,0;-5.0949,-6.8197,0;-5.8627,-6.1791,0;-5.7991,-6.8833,0;-3.6365,-4.6827,0;-3.4643,-3.6976,0;-3.0578,-4.2762,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-.2007,-4.0261,0;-1.1856,-3.8528,0;-.7798,-4.4319,0;.1459,-2.0564,0;-.839,-1.8831,0;-.0274,-3.0413,0;.3191,-1.0715,0;-1.5919,-6.1771,0;-3.2209,-6.4684,0;

Duplicates CHEMBL102985_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102985_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102985_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102985_s0.sdf

Formula	C₃₂H₅₀O₆
MW	530.74
InChIKey	PGURRWRAZQDMEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.41
logP	5.3817
PSA	96.36
MR	148.786
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.23937
PM7_Total_Energy_ev	-6377.33547
PM7_Electronic_Energy_ev	-74540.00281
PM7_Dipole_Debye	3.97946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	0.842
PM7_COSMO_Area_square_ang	481.71
PM7_COSMO_Volue_cubic_ang	684.87
PM7_Electron_Affinity_ev	-0.842
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	9.967
PM7_Global_Hardness_ev	4.9835
PM7_Global_Softness_ev	0.20066218521119694
PM7_Chemical_Potential_ev	-4.1415
PM7_Electronigativity_ev	4.1415
PM7_Back_Donation_Energy_ev	-1.245875
PM7_Electrophilicity_ev	1.7208811327380356
OPENEYE_Name	[(1~{S},3~{R})-3-[(5~{S},8~{R},9~{S},10~{R},11~{R},12~{S},14~{R})-11,12-dihydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2~{R})-3,3-dimethyloxiran-2-yl]butyl] acetate
SMILES	C12=C(CCC1(C3(CCC4C(C(=O)CCC4(C3C(C2O)O)C)(C)C)C)C)C(C)CC(C5C(O5)(C)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2[C@H](O)[C@H](O)[C@@H]3[C@@]([C@]2(CC1)C)(C)CC[C@H]1[C@@]3(C)CCC(=O)C1(C)C)C
InChI	1/C32H50O6/c1-17(16-20(37-18(2)33)27-29(5,6)38-27)19-10-14-31(8)23(19)24(35)25(36)26-30(7)13-12-22(34)28(3,4)21(30)11-15-32(26,31)9/h17,20-21,24-27,35-36H,10-16H2,1-9H3
InChI_3D	1S/C32H50O6/c1-17(16-20(37-18(2)33)27-29(5,6)38-27)19-10-14-31(8)23(19)24(35)25(36)26-30(7)13-12-22(34)28(3,4)21(30)11-15-32(26,31)9/h17,20-21,24-27,35-36H,10-16H2,1-9H3/t17-,20+,21-,24+,25+,26+,27-,30-,31+,32-/m1/s1
AuxInfo	1/0/N:29,21,23,24,27,28,25,22,26,5,9,6,8,7,10,30,31,4,2,32,12,3,1,11,14,13,15,17,20,18,16,19,34,33,36,37,38,35/E:(3,4)(5,6)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s5;s6;;s9;s1;s9;;s11s13;;s1s7;s3s12;s8s12s13;s10s13s16;s15;s4;s16;s17;s17;s18;s19;s20;s20;;;s2s29s30;s15s30;d3;d4;s15s20;s11;s14;s4s32;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;s36;s37;/rC:-2.8958,-3.4197,0;-2.2434,-2.6514,0;-6.1291,-7.267,0;-1.5005,.128,0;-2.596,-1.7019,0;-5.1387,-7.4411,0;-3.5911,-1.5283,0;-4.4882,-6.6743,0;-6.1697,-4.6163,0;-5.5252,-3.8451,0;-2.5495,-4.3687,0;-5.8284,-5.5561,0;-4.1893,-4.9669,0;-3.198,-5.1458,0;;-3.8908,-3.2461,0;-6.469,-6.326,0;-4.8382,-5.7315,0;-4.5354,-4.018,0;1,0,0;-2.4854,.3013,0;-4.7979,-2.8254,0;-7.5965,-4.9876,0;-7.9848,-7.2007,0;-5.4788,-6.4994,0;-3.5504,-4.1902,0;2.6449,.5973,0;1.3033,-1.7235,0;-.6932,-3.9395,0;-.3466,-1.9697,0;-.5199,-2.9546,0;-.1733,-.9849,0;-6.7726,-8.0324,0;-.858,.8943,0;.5,.8682,0;-1.4219,-5.7069,0;-3.5416,-6.0849,0;-1.1582,-.8116,0;-2.1041,-1.6126,0;-2.5977,-1.2019,0;-5.3104,-7.9107,0;-4.7065,-7.6926,0;-3.5052,-1.0357,0;-4.0837,-1.4423,0;-4.1674,-7.0577,0;-4.0558,-6.4232,0;-6.4915,-4.2336,0;-6.6026,-4.8663,0;-5.355,-3.3749,0;-5.9587,-3.5959,0;-2.1169,-4.1181,0;-5.5067,-5.1734,0;-4.6815,-4.8789,0;-2.7648,-5.3955,0;-.47,.1707,0;-2.572,-.1912,0;-2.3987,.7937,0;-2.9778,.3879,0;-4.5875,-2.3718,0;-5.0083,-3.279,0;-5.2515,-2.615,0;-7.2141,-4.6655,0;-7.9789,-5.3098,0;-7.9186,-4.6052,0;-7.7349,-7.6338,0;-8.2347,-6.7676,0;-8.4179,-7.4506,0;-5.0949,-6.8197,0;-5.8627,-6.1791,0;-5.7991,-6.8833,0;-3.6365,-4.6827,0;-3.4643,-3.6976,0;-3.0578,-4.2762,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-.2007,-4.0261,0;-1.1856,-3.8528,0;-.7798,-4.4319,0;.1459,-2.0564,0;-.839,-1.8831,0;-.0274,-3.0413,0;.3191,-1.0715,0;-1.5919,-6.1771,0;-3.2209,-6.4684,0;
Duplicates	CHEMBL102985_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102985_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102985_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102985_s0.sdf