CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196948 (2539795)

Formula C₃₁H₅₀O₂

MW 454.73

InChIKey AMKKAIFDHOVXGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.52

logP 7.3058

PSA 40.46

MR 140.637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.59282

PM7_Total_Energy_ev -5073.97506

PM7_Electronic_Energy_ev -57066.04577

PM7_Dipole_Debye 2.91778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev 0.499

PM7_COSMO_Area_square_ang 446.94

PM7_COSMO_Volue_cubic_ang 612.41

PM7_Electron_Affinity_ev -0.499

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 9.166

PM7_Global_Hardness_ev 4.583

PM7_Global_Softness_ev 0.2181976871045167

PM7_Chemical_Potential_ev -4.084

PM7_Electronigativity_ev 4.084

PM7_Back_Donation_Energy_ev -1.14575

PM7_Electrophilicity_ev 1.8196657211433558

OPENEYE_Name (3~{S},6~{R},8~{R},11~{R},12~{S},15~{S},16~{R},19~{R},21~{R})-3,7,7,11,16,20,20-heptamethyl-22-methylene-pentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-ene-8,19-diol

SMILES C1=C2CC3(CCC4C(C3CCC2C5(CCC(C(C5C1=C)(C)C)O)C)(CCC(C4(C)C)O)C)C

Canonical_SMILES C=C1C=C2C[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@@H]2[C@@]2([C@@H]1C(C)(C)[C@@H](CC2)O)C)(C)CC[C@H](C4(C)C)O

InChI 1/C31H50O2/c1-19-17-20-18-29(6)14-11-22-27(2,3)24(32)13-16-31(22,8)23(29)10-9-21(20)30(7)15-12-25(33)28(4,5)26(19)30/h17,21-26,32-33H,1,9-16,18H2,2-8H3

InChI_3D 1S/C31H50O2/c1-19-17-20-18-29(6)14-11-22-27(2,3)24(32)13-16-31(22,8)23(29)10-9-21(20)30(7)15-12-25(33)28(4,5)26(19)30/h17,21-26,32-33H,1,9-16,18H2,2-8H3/t21-,22-,23-,24+,25+,26-,29-,30+,31-/m0/s1

AuxInfo 1/0/N:4,30,31,28,29,25,26,27,6,7,8,9,10,11,12,13,1,5,3,2,14,17,16,19,18,15,24,23,20,21,22,33,32/E:(2,3)(4,5)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;;;;s8;s9;s10;s2s6;s3;s7;s8;s9;s10;s5s11s16;s12s14s15;s13s16s17;s15s18;s17s19;s20;s21;s22;s23;s23;s24;s24;s18;s19;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s33;/rC:;-.5,-.866,0;1,0,0;1.875,1.5155,0;-1.4888,-.717,0;-.3653,-2.6629,0;-1.3209,-2.9577,0;-3.9491,-1.5266,0;2.5,-2.5981,0;-3.7249,-4.5182,0;-3.1229,-.9633,0;1.5,-2.5981,0;-2.8987,-3.9549,0;0,-1.732,0;1.5,-.866,0;-2.1472,-2.3944,0;-3.8744,-2.5238,0;3,-1.732,0;-4.6259,-4.0843,0;-2.2219,-1.3972,0;1,-1.732,0;-2.9734,-2.9577,0;2.5,-.866,0;-4.7006,-3.0871,0;-1.291,-1.7625,0;2,-1.732,0;-3.0481,-1.9605,0;2.3264,.1188,0;4.1445,-.2675,0;-6.3965,-3.5189,0;-5.4204,-1.492,0;4.3406,-2.8569,0;-5.0998,-5.7689,0;-.25,.433,0;1.625,1.9486,0;2.375,1.5155,0;-1.902,-.4353,0;-1.3062,-.2515,0;.1291,-2.7374,0;-.328,-3.1615,0;-1.0709,-3.3907,0;-1.6874,-3.2978,0;-4.4336,-1.65,0;-4.1547,-1.0708,0;2.9698,-2.7691,0;2.4132,-3.0905,0;-3.3758,-4.8761,0;-4.0168,-4.9242,0;-3.472,-.6053,0;-2.831,-.5573,0;1.5868,-3.0905,0;1.0302,-2.7691,0;-2.4141,-3.8315,0;-2.693,-4.4106,0;.25,-1.299,0;1,-.866,0;-2.1472,-2.8944,0;-3.837,-3.0224,0;3.383,-1.4107,0;-5.1234,-4.0345,0;-1.1083,-1.2971,0;-.8256,-1.9452,0;-1.4737,-2.2279,0;2,-1.232,0;2,-2.232,0;2.5,-1.732,0;-3.5467,-1.9978,0;-2.5495,-1.9231,0;-3.0855,-1.4619,0;1.8339,.032,0;2.8188,.2056,0;2.2395,.6112,0;3.9735,.2024,0;4.3155,-.7373,0;4.6143,-.0965,0;-6.2731,-4.0035,0;-6.5199,-3.0344,0;-6.881,-3.6423,0;-5.8761,-1.6976,0;-4.9646,-1.2863,0;-5.626,-1.0362,0;4.8104,-2.6859,0;-5.5844,-5.8923,0;

Duplicates CHEMBL5196948

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196948.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196948.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196948.sdf

Formula	C₃₁H₅₀O₂
MW	454.73
InChIKey	AMKKAIFDHOVXGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.52
logP	7.3058
PSA	40.46
MR	140.637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.59282
PM7_Total_Energy_ev	-5073.97506
PM7_Electronic_Energy_ev	-57066.04577
PM7_Dipole_Debye	2.91778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	0.499
PM7_COSMO_Area_square_ang	446.94
PM7_COSMO_Volue_cubic_ang	612.41
PM7_Electron_Affinity_ev	-0.499
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	9.166
PM7_Global_Hardness_ev	4.583
PM7_Global_Softness_ev	0.2181976871045167
PM7_Chemical_Potential_ev	-4.084
PM7_Electronigativity_ev	4.084
PM7_Back_Donation_Energy_ev	-1.14575
PM7_Electrophilicity_ev	1.8196657211433558
OPENEYE_Name	(3~{S},6~{R},8~{R},11~{R},12~{S},15~{S},16~{R},19~{R},21~{R})-3,7,7,11,16,20,20-heptamethyl-22-methylene-pentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-ene-8,19-diol
SMILES	C1=C2CC3(CCC4C(C3CCC2C5(CCC(C(C5C1=C)(C)C)O)C)(CCC(C4(C)C)O)C)C
Canonical_SMILES	C=C1C=C2C[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@@H]2[C@@]2([C@@H]1C(C)(C)[C@@H](CC2)O)C)(C)CC[C@H](C4(C)C)O
InChI	1/C31H50O2/c1-19-17-20-18-29(6)14-11-22-27(2,3)24(32)13-16-31(22,8)23(29)10-9-21(20)30(7)15-12-25(33)28(4,5)26(19)30/h17,21-26,32-33H,1,9-16,18H2,2-8H3
InChI_3D	1S/C31H50O2/c1-19-17-20-18-29(6)14-11-22-27(2,3)24(32)13-16-31(22,8)23(29)10-9-21(20)30(7)15-12-25(33)28(4,5)26(19)30/h17,21-26,32-33H,1,9-16,18H2,2-8H3/t21-,22-,23-,24+,25+,26-,29-,30+,31-/m0/s1
AuxInfo	1/0/N:4,30,31,28,29,25,26,27,6,7,8,9,10,11,12,13,1,5,3,2,14,17,16,19,18,15,24,23,20,21,22,33,32/E:(2,3)(4,5)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;;;;s8;s9;s10;s2s6;s3;s7;s8;s9;s10;s5s11s16;s12s14s15;s13s16s17;s15s18;s17s19;s20;s21;s22;s23;s23;s24;s24;s18;s19;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s33;/rC:;-.5,-.866,0;1,0,0;1.875,1.5155,0;-1.4888,-.717,0;-.3653,-2.6629,0;-1.3209,-2.9577,0;-3.9491,-1.5266,0;2.5,-2.5981,0;-3.7249,-4.5182,0;-3.1229,-.9633,0;1.5,-2.5981,0;-2.8987,-3.9549,0;0,-1.732,0;1.5,-.866,0;-2.1472,-2.3944,0;-3.8744,-2.5238,0;3,-1.732,0;-4.6259,-4.0843,0;-2.2219,-1.3972,0;1,-1.732,0;-2.9734,-2.9577,0;2.5,-.866,0;-4.7006,-3.0871,0;-1.291,-1.7625,0;2,-1.732,0;-3.0481,-1.9605,0;2.3264,.1188,0;4.1445,-.2675,0;-6.3965,-3.5189,0;-5.4204,-1.492,0;4.3406,-2.8569,0;-5.0998,-5.7689,0;-.25,.433,0;1.625,1.9486,0;2.375,1.5155,0;-1.902,-.4353,0;-1.3062,-.2515,0;.1291,-2.7374,0;-.328,-3.1615,0;-1.0709,-3.3907,0;-1.6874,-3.2978,0;-4.4336,-1.65,0;-4.1547,-1.0708,0;2.9698,-2.7691,0;2.4132,-3.0905,0;-3.3758,-4.8761,0;-4.0168,-4.9242,0;-3.472,-.6053,0;-2.831,-.5573,0;1.5868,-3.0905,0;1.0302,-2.7691,0;-2.4141,-3.8315,0;-2.693,-4.4106,0;.25,-1.299,0;1,-.866,0;-2.1472,-2.8944,0;-3.837,-3.0224,0;3.383,-1.4107,0;-5.1234,-4.0345,0;-1.1083,-1.2971,0;-.8256,-1.9452,0;-1.4737,-2.2279,0;2,-1.232,0;2,-2.232,0;2.5,-1.732,0;-3.5467,-1.9978,0;-2.5495,-1.9231,0;-3.0855,-1.4619,0;1.8339,.032,0;2.8188,.2056,0;2.2395,.6112,0;3.9735,.2024,0;4.3155,-.7373,0;4.6143,-.0965,0;-6.2731,-4.0035,0;-6.5199,-3.0344,0;-6.881,-3.6423,0;-5.8761,-1.6976,0;-4.9646,-1.2863,0;-5.626,-1.0362,0;4.8104,-2.6859,0;-5.5844,-5.8923,0;
Duplicates	CHEMBL5196948
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196948.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196948.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196948.sdf