CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106462_s0 (6813)

Formula C₃₃H₅₀O₄

MW 510.76

InChIKey WJVIURDOXNGURO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.35

logP 7.2607

PSA 63.6

MR 150.574

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.15763

PM7_Total_Energy_ev -5908.99005

PM7_Electronic_Energy_ev -68905.07738

PM7_Dipole_Debye 4.53721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 484.22

PM7_COSMO_Volue_cubic_ang 668.37

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 9.024

PM7_Global_Hardness_ev 4.512

PM7_Global_Softness_ev 0.22163120567375885

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -1.128

PM7_Electrophilicity_ev 2.6238869680851065

OPENEYE_Name prop-2-enoyl (1~{R},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-9-hydroxy-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylate

SMILES C=CC(=O)OC(=O)C12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=C)C

Canonical_SMILES C=CC(=O)OC(=O)[C@]12CC[C@H]([C@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C

InChI 1/C33H50O4/c1-9-26(35)37-28(36)33-17-12-21(20(2)3)27(33)22-10-11-24-30(6)15-14-25(34)29(4,5)23(30)13-16-32(24,8)31(22,7)18-19-33/h9,21-25,27,34H,1-2,10-19H2,3-8H3

InChI_3D 1S/C33H50O4/c1-9-26(35)37-28(36)33-17-12-21(20(2)3)27(33)22-10-11-24-30(6)15-14-25(34)29(4,5)23(30)13-16-32(24,8)31(22,7)18-19-33/h9,21-25,27,34H,1-2,10-19H2,3-8H3/t21-,22+,23+,24+,25-,27-,30-,31+,32+,33+/m0/s1

AuxInfo 1/0/N:1,2,28,32,33,30,29,31,3,8,9,7,10,11,15,14,12,16,13,4,17,18,20,19,22,5,21,6,27,25,24,26,23,36,34,35,37/E:(4,5)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;;;s8;;;s7;;s10;s11;s13;s4s7;s8;s9;s10;s17s18;s11;s6s12s13s21;s16s18;s15s19s20;s14s19s24;s20s22;s4;s24;s25;s26;s27;s27;d5;d6;s22;s5s6;s1;s1;s2;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s36;/rC:;6.0764,5.2224,0;1,0,0;6.6642,4.4134,0;1.5,.866,0;3,1.7321,0;5.0864,3.3147,0;7.3268,1.1321,0;7.9146,.3231,0;6.6944,-2.4176,0;9.678,-2.104,0;4.3433,2.6456,0;4.3433,.8185,0;6.1066,-1.6085,0;9.0902,-1.295,0;4.931,.0095,0;5.9524,2.8147,0;6.3323,1.0276,0;7.5079,-.5905,0;7.6889,-2.313,0;5.7445,1.8366,0;9.2712,-3.0175,0;4.75,1.7321,0;5.9256,.114,0;8.0957,-1.3995,0;6.5134,-.695,0;8.2767,-3.1221,0;7.6587,4.518,0;6.9201,.2185,0;7.1011,-1.504,0;4.7729,-.8779,0;8.7591,-4.8043,0;6.7038,-3.8892,0;1,1.7321,0;2.5,2.5981,0;10.9692,-3.4409,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;6.2798,5.6792,0;5.5792,5.1702,0;1.25,-.433,0;4.7148,3.6493,0;5.3803,3.7192,0;7.189,1.6127,0;7.7762,1.3513,0;8.2619,.6827,0;8.3291,.0435,0;6.8322,-2.8982,0;6.245,-2.6367,0;10.0253,-1.7443,0;10.0925,-2.3836,0;3.9103,2.3956,0;4.0494,3.0501,0;3.9959,.4588,0;3.9287,1.0981,0;5.7593,-1.9682,0;5.6921,-1.3289,0;8.9524,-.8143,0;9.5396,-1.0758,0;5.0689,-.4711,0;4.4817,-.2097,0;6.428,2.6602,0;5.835,.9753,0;8.0051,-.5382,0;8.1862,-2.2608,0;6.2336,1.9405,0;9.2364,-3.5163,0;7.711,4.0207,0;7.6065,5.0152,0;8.156,4.5702,0;6.8678,.7158,0;7.4174,.2708,0;6.9724,-.2787,0;7.1534,-2.0013,0;7.0489,-1.0068,0;6.6039,-1.5563,0;4.7207,-.3807,0;4.8252,-1.3752,0;4.2757,-.9302,0;9.2397,-4.6664,0;8.2784,-4.9421,0;8.8969,-5.2849,0;6.923,-4.3386,0;6.4846,-3.4398,0;6.2544,-4.1084,0;11.1071,-3.9215,0;

Duplicates CHEMBL106462_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106462_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106462_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106462_s0.sdf

Formula	C₃₃H₅₀O₄
MW	510.76
InChIKey	WJVIURDOXNGURO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.35
logP	7.2607
PSA	63.6
MR	150.574
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.15763
PM7_Total_Energy_ev	-5908.99005
PM7_Electronic_Energy_ev	-68905.07738
PM7_Dipole_Debye	4.53721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	484.22
PM7_COSMO_Volue_cubic_ang	668.37
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	9.024
PM7_Global_Hardness_ev	4.512
PM7_Global_Softness_ev	0.22163120567375885
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-1.128
PM7_Electrophilicity_ev	2.6238869680851065
OPENEYE_Name	prop-2-enoyl (1~{R},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-9-hydroxy-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylate
SMILES	C=CC(=O)OC(=O)C12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=C)C
Canonical_SMILES	C=CC(=O)OC(=O)[C@]12CC[C@H]([C@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C
InChI	1/C33H50O4/c1-9-26(35)37-28(36)33-17-12-21(20(2)3)27(33)22-10-11-24-30(6)15-14-25(34)29(4,5)23(30)13-16-32(24,8)31(22,7)18-19-33/h9,21-25,27,34H,1-2,10-19H2,3-8H3
InChI_3D	1S/C33H50O4/c1-9-26(35)37-28(36)33-17-12-21(20(2)3)27(33)22-10-11-24-30(6)15-14-25(34)29(4,5)23(30)13-16-32(24,8)31(22,7)18-19-33/h9,21-25,27,34H,1-2,10-19H2,3-8H3/t21-,22+,23+,24+,25-,27-,30-,31+,32+,33+/m0/s1
AuxInfo	1/0/N:1,2,28,32,33,30,29,31,3,8,9,7,10,11,15,14,12,16,13,4,17,18,20,19,22,5,21,6,27,25,24,26,23,36,34,35,37/E:(4,5)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;;;s8;;;s7;;s10;s11;s13;s4s7;s8;s9;s10;s17s18;s11;s6s12s13s21;s16s18;s15s19s20;s14s19s24;s20s22;s4;s24;s25;s26;s27;s27;d5;d6;s22;s5s6;s1;s1;s2;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s36;/rC:;6.0764,5.2224,0;1,0,0;6.6642,4.4134,0;1.5,.866,0;3,1.7321,0;5.0864,3.3147,0;7.3268,1.1321,0;7.9146,.3231,0;6.6944,-2.4176,0;9.678,-2.104,0;4.3433,2.6456,0;4.3433,.8185,0;6.1066,-1.6085,0;9.0902,-1.295,0;4.931,.0095,0;5.9524,2.8147,0;6.3323,1.0276,0;7.5079,-.5905,0;7.6889,-2.313,0;5.7445,1.8366,0;9.2712,-3.0175,0;4.75,1.7321,0;5.9256,.114,0;8.0957,-1.3995,0;6.5134,-.695,0;8.2767,-3.1221,0;7.6587,4.518,0;6.9201,.2185,0;7.1011,-1.504,0;4.7729,-.8779,0;8.7591,-4.8043,0;6.7038,-3.8892,0;1,1.7321,0;2.5,2.5981,0;10.9692,-3.4409,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;6.2798,5.6792,0;5.5792,5.1702,0;1.25,-.433,0;4.7148,3.6493,0;5.3803,3.7192,0;7.189,1.6127,0;7.7762,1.3513,0;8.2619,.6827,0;8.3291,.0435,0;6.8322,-2.8982,0;6.245,-2.6367,0;10.0253,-1.7443,0;10.0925,-2.3836,0;3.9103,2.3956,0;4.0494,3.0501,0;3.9959,.4588,0;3.9287,1.0981,0;5.7593,-1.9682,0;5.6921,-1.3289,0;8.9524,-.8143,0;9.5396,-1.0758,0;5.0689,-.4711,0;4.4817,-.2097,0;6.428,2.6602,0;5.835,.9753,0;8.0051,-.5382,0;8.1862,-2.2608,0;6.2336,1.9405,0;9.2364,-3.5163,0;7.711,4.0207,0;7.6065,5.0152,0;8.156,4.5702,0;6.8678,.7158,0;7.4174,.2708,0;6.9724,-.2787,0;7.1534,-2.0013,0;7.0489,-1.0068,0;6.6039,-1.5563,0;4.7207,-.3807,0;4.8252,-1.3752,0;4.2757,-.9302,0;9.2397,-4.6664,0;8.2784,-4.9421,0;8.8969,-5.2849,0;6.923,-4.3386,0;6.4846,-3.4398,0;6.2544,-4.1084,0;11.1071,-3.9215,0;
Duplicates	CHEMBL106462_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106462_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106462_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106462_s0.sdf