CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186495 (2528348)

Formula C₃₁H₄₈O₄

MW 484.72

InChIKey SMEHIRCYNWIBHO-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.33

logP 6.3705

PSA 77.76

MR 142.408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.24855

PM7_Total_Energy_ev -5637.9267

PM7_Electronic_Energy_ev -62888.93379

PM7_Dipole_Debye 2.73359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev 0.612

PM7_COSMO_Area_square_ang 454.15

PM7_COSMO_Volue_cubic_ang 628.09

PM7_Electron_Affinity_ev -0.612

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 9.191

PM7_Global_Hardness_ev 4.5955

PM7_Global_Softness_ev 0.2176041780002176

PM7_Chemical_Potential_ev -3.9835

PM7_Electronigativity_ev 3.9835

PM7_Back_Donation_Energy_ev -1.148875

PM7_Electrophilicity_ev 1.7265011696224568

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

SMILES C1=C2CC3(CCC4C(C(CCC4(C3CCC2C5(CCC(C(C5C1=C)(C)C)O)C)C)O)(C(=O)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]([C@]4(C)C(=O)O)O

InChI 1/C31H48O4/c1-18-16-19-17-28(4)13-10-22-30(6,15-12-24(33)31(22,7)26(34)35)21(28)9-8-20(19)29(5)14-11-23(32)27(2,3)25(18)29/h16,20-25,32-33H,1,8-15,17H2,2-7H3,(H,34,35)/f/h34H

InChI_3D 1S/C31H48O4/c1-18-16-19-17-28(4)13-10-22-30(6,15-12-24(33)31(22,7)26(34)35)21(28)9-8-20(19)29(5)14-11-23(32)27(2,3)25(18)29/h16,20-25,32-33H,1,8-15,17H2,2-7H3,(H,34,35)/t20-,21-,22+,23+,24+,25-,28-,29+,30+,31+/m0/s1

AuxInfo 1/1/N:4,30,31,27,28,29,26,7,8,9,11,10,12,14,13,1,6,3,2,15,18,17,20,19,16,5,25,22,23,24,21,35,34,32,33/E:(2,3)(34,35)/F:4,30,31,27,28,29,26,7,8,9,11,10,12,14,13,1,6,3,2,15,18,17,20,19,16,5,25,22,23,24,21,35,34,33,32/E:(2,3)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s2;;s7;;;;s9;s10;s11;s2s7;s3;s9;s8;s10;s11;s5s17s19;s6s12s18;s14s15s16;s13s17s18;s16s20;s21;s22;s23;s24;s25;s25;d5;s5;s19;s20;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s33;s34;s35;/rC:;-.5,.866,0;1,0,0;1.875,-1.5156,0;-6.3965,3.5189,0;-1.4888,.717,0;-.3653,2.6629,0;-1.3209,2.9577,0;-3.9491,1.5266,0;-3.7249,4.5182,0;2.5,2.5981,0;-3.1229,.9633,0;-2.8987,3.9549,0;1.5,2.5981,0;0,1.732,0;1.5,.866,0;-3.8744,2.5238,0;-2.1472,2.3944,0;-4.6259,4.0843,0;3,1.732,0;-4.7006,3.0871,0;-2.2219,1.3972,0;1,1.732,0;-2.9734,2.9577,0;2.5,.866,0;-5.4204,1.492,0;-1.291,1.7625,0;.5,.866,0;-3.7996,3.521,0;4.1445,.2675,0;2.3263,-.1188,0;-7.0947,2.8031,0;-6.6673,4.4816,0;-5.0998,5.7689,0;4.3406,2.8569,0;-.25,-.433,0;2.375,-1.5156,0;1.625,-1.9486,0;-1.3062,.2515,0;-1.902,.4353,0;-.328,3.1615,0;.1291,2.7374,0;-1.6874,3.2978,0;-1.0709,3.3907,0;-4.1547,1.0708,0;-4.4336,1.65,0;-4.0168,4.9242,0;-3.3758,4.8761,0;2.4132,3.0905,0;2.9698,2.7691,0;-2.831,.5573,0;-3.472,.6053,0;-2.693,4.4106,0;-2.4141,3.8315,0;1.0302,2.7691,0;1.5868,3.0905,0;.2817,2.1452,0;1.75,1.299,0;-3.4612,2.2421,0;-2.5976,2.1774,0;-5.1234,4.0345,0;3.383,1.4106,0;-5.8761,1.6976,0;-5.626,1.0362,0;-4.9646,1.2863,0;-1.4737,2.2279,0;-1.1083,1.2971,0;-.8256,1.9452,0;.933,.616,0;.067,1.116,0;.25,.433,0;-4.0813,3.1079,0;-3.518,3.9341,0;-4.2127,3.8027,0;4.3155,.7373,0;3.9734,-.2024,0;4.6143,.0965,0;2.8188,-.2056,0;1.8339,-.032,0;2.2395,-.6112,0;-7.1519,4.6049,0;-5.5844,5.8923,0;4.8104,2.6859,0;

Duplicates CHEMBL5186495

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186495.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186495.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186495.sdf

Formula	C₃₁H₄₈O₄
MW	484.72
InChIKey	SMEHIRCYNWIBHO-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.33
logP	6.3705
PSA	77.76
MR	142.408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.24855
PM7_Total_Energy_ev	-5637.9267
PM7_Electronic_Energy_ev	-62888.93379
PM7_Dipole_Debye	2.73359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	0.612
PM7_COSMO_Area_square_ang	454.15
PM7_COSMO_Volue_cubic_ang	628.09
PM7_Electron_Affinity_ev	-0.612
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	9.191
PM7_Global_Hardness_ev	4.5955
PM7_Global_Softness_ev	0.2176041780002176
PM7_Chemical_Potential_ev	-3.9835
PM7_Electronigativity_ev	3.9835
PM7_Back_Donation_Energy_ev	-1.148875
PM7_Electrophilicity_ev	1.7265011696224568
OPENEYE_Name	(3~{S},6~{R},7~{R},8~{R},11~{R},12~{S},15~{S},16~{R},19~{R},21~{R})-8,19-dihydroxy-3,7,11,16,20,20-hexamethyl-22-methylene-pentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-ene-7-carboxylic acid
SMILES	C1=C2CC3(CCC4C(C(CCC4(C3CCC2C5(CCC(C(C5C1=C)(C)C)O)C)C)O)(C(=O)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]([C@]4(C)C(=O)O)O
InChI	1/C31H48O4/c1-18-16-19-17-28(4)13-10-22-30(6,15-12-24(33)31(22,7)26(34)35)21(28)9-8-20(19)29(5)14-11-23(32)27(2,3)25(18)29/h16,20-25,32-33H,1,8-15,17H2,2-7H3,(H,34,35)/f/h34H
InChI_3D	1S/C31H48O4/c1-18-16-19-17-28(4)13-10-22-30(6,15-12-24(33)31(22,7)26(34)35)21(28)9-8-20(19)29(5)14-11-23(32)27(2,3)25(18)29/h16,20-25,32-33H,1,8-15,17H2,2-7H3,(H,34,35)/t20-,21-,22+,23+,24+,25-,28-,29+,30+,31+/m0/s1
AuxInfo	1/1/N:4,30,31,27,28,29,26,7,8,9,11,10,12,14,13,1,6,3,2,15,18,17,20,19,16,5,25,22,23,24,21,35,34,32,33/E:(2,3)(34,35)/F:4,30,31,27,28,29,26,7,8,9,11,10,12,14,13,1,6,3,2,15,18,17,20,19,16,5,25,22,23,24,21,35,34,33,32/E:(2,3)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s2;;s7;;;;s9;s10;s11;s2s7;s3;s9;s8;s10;s11;s5s17s19;s6s12s18;s14s15s16;s13s17s18;s16s20;s21;s22;s23;s24;s25;s25;d5;s5;s19;s20;s1;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s33;s34;s35;/rC:;-.5,.866,0;1,0,0;1.875,-1.5156,0;-6.3965,3.5189,0;-1.4888,.717,0;-.3653,2.6629,0;-1.3209,2.9577,0;-3.9491,1.5266,0;-3.7249,4.5182,0;2.5,2.5981,0;-3.1229,.9633,0;-2.8987,3.9549,0;1.5,2.5981,0;0,1.732,0;1.5,.866,0;-3.8744,2.5238,0;-2.1472,2.3944,0;-4.6259,4.0843,0;3,1.732,0;-4.7006,3.0871,0;-2.2219,1.3972,0;1,1.732,0;-2.9734,2.9577,0;2.5,.866,0;-5.4204,1.492,0;-1.291,1.7625,0;.5,.866,0;-3.7996,3.521,0;4.1445,.2675,0;2.3263,-.1188,0;-7.0947,2.8031,0;-6.6673,4.4816,0;-5.0998,5.7689,0;4.3406,2.8569,0;-.25,-.433,0;2.375,-1.5156,0;1.625,-1.9486,0;-1.3062,.2515,0;-1.902,.4353,0;-.328,3.1615,0;.1291,2.7374,0;-1.6874,3.2978,0;-1.0709,3.3907,0;-4.1547,1.0708,0;-4.4336,1.65,0;-4.0168,4.9242,0;-3.3758,4.8761,0;2.4132,3.0905,0;2.9698,2.7691,0;-2.831,.5573,0;-3.472,.6053,0;-2.693,4.4106,0;-2.4141,3.8315,0;1.0302,2.7691,0;1.5868,3.0905,0;.2817,2.1452,0;1.75,1.299,0;-3.4612,2.2421,0;-2.5976,2.1774,0;-5.1234,4.0345,0;3.383,1.4106,0;-5.8761,1.6976,0;-5.626,1.0362,0;-4.9646,1.2863,0;-1.4737,2.2279,0;-1.1083,1.2971,0;-.8256,1.9452,0;.933,.616,0;.067,1.116,0;.25,.433,0;-4.0813,3.1079,0;-3.518,3.9341,0;-4.2127,3.8027,0;4.3155,.7373,0;3.9734,-.2024,0;4.6143,.0965,0;2.8188,-.2056,0;1.8339,-.032,0;2.2395,-.6112,0;-7.1519,4.6049,0;-5.5844,5.8923,0;4.8104,2.6859,0;
Duplicates	CHEMBL5186495
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186495.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186495.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186495.sdf