CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195255 (2537951)

Formula C₂₈H₄₀O₅

MW 456.62

InChIKey GLPVBABELRHWTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.98

logP 5.5756

PSA 69.67

MR 129.334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.91764

PM7_Total_Energy_ev -5456.14352

PM7_Electronic_Energy_ev -55325.14888

PM7_Dipole_Debye 2.37572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 462.22

PM7_COSMO_Volue_cubic_ang 587.86

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 9.484

PM7_Global_Hardness_ev 4.742

PM7_Global_Softness_ev 0.21088148460565162

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -1.1855

PM7_Electrophilicity_ev 2.464911956980177

OPENEYE_Name allyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-5,9-dimethyl-13-(3-methylbutanoyloxy)-14-methylene-15-oxo-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

SMILES C1(=C)C(=O)C23CCC4C(CCCC4(C2CCC1(C3)OC(=O)CC(C)C)C)(C(=O)OCC=C)C

Canonical_SMILES C=CCOC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@](C1)(C(=C)C3=O)OC(=O)CC(C)C)C

InChI 1/C28H40O5/c1-7-15-32-24(31)26(6)12-8-11-25(5)20(26)9-13-27-17-28(14-10-21(25)27,19(4)23(27)30)33-22(29)16-18(2)3/h7,18,20-21H,1,4,8-17H2,2-3,5-6H3

InChI_3D 1S/C28H40O5/c1-7-15-32-24(31)26(6)12-8-11-25(5)20(26)9-13-27-17-28(14-10-21(25)27,19(4)23(27)30)33-22(29)16-18(2)3/h7,18,20-21H,1,4,8-17H2,2-3,5-6H3/t20-,21-,25+,26+,27+,28-/m0/s1

AuxInfo 1/0/N:4,24,25,3,23,22,5,8,10,9,14,13,12,11,26,27,15,28,1,17,16,7,2,6,21,20,19,18,31,29,30,32,33/E:(2,3)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;;;;;;s9;s10;s8;s8;;s9;s10;s1s11s15;s2s12s15s16;s6s13s17;s14s16s17;s20;s21;;;s5;s7;s24s25s27;d2;d6;d7;s6s26;s7s18;s3;s3;s4;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.2113,-4.6761,0;.5573,-4.0363,0;-.7207,-1.7197,0;-3.7861,6.4279,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-1.5199,4.3728,0;-3.0338,1.7642,0;;.0042,1.767,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.5255,4.3728,0;-2.531,2.6351,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-5.1329,8.2128,0;-4.3314,9.3779,0;.3874,-3.0508,0;-3.9678,7.4112,0;-4.1496,8.3946,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;-4.5468,5.7788,0;.2176,-2.0654,0;-2.8436,6.0936,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-.1264,-5.1688,0;-.6805,-4.5033,0;1.0264,-4.2091,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-3.4174,1.4435,0;-3.4165,2.0859,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;-5.0421,7.7212,0;-5.2238,8.7045,0;-5.6246,8.1219,0;-4.823,9.287,0;-3.8397,9.4688,0;-4.4222,9.8696,0;-.1053,-3.1357,0;.8802,-2.9659,0;-4.4595,7.3204,0;-3.4762,7.5021,0;-3.6579,8.4855,0;

Duplicates CHEMBL5195255

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195255.sdf

Formula	C₂₈H₄₀O₅
MW	456.62
InChIKey	GLPVBABELRHWTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.98
logP	5.5756
PSA	69.67
MR	129.334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.91764
PM7_Total_Energy_ev	-5456.14352
PM7_Electronic_Energy_ev	-55325.14888
PM7_Dipole_Debye	2.37572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	462.22
PM7_COSMO_Volue_cubic_ang	587.86
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	9.484
PM7_Global_Hardness_ev	4.742
PM7_Global_Softness_ev	0.21088148460565162
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-1.1855
PM7_Electrophilicity_ev	2.464911956980177
OPENEYE_Name	allyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-5,9-dimethyl-13-(3-methylbutanoyloxy)-14-methylene-15-oxo-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
SMILES	C1(=C)C(=O)C23CCC4C(CCCC4(C2CCC1(C3)OC(=O)CC(C)C)C)(C(=O)OCC=C)C
Canonical_SMILES	C=CCOC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@](C1)(C(=C)C3=O)OC(=O)CC(C)C)C
InChI	1/C28H40O5/c1-7-15-32-24(31)26(6)12-8-11-25(5)20(26)9-13-27-17-28(14-10-21(25)27,19(4)23(27)30)33-22(29)16-18(2)3/h7,18,20-21H,1,4,8-17H2,2-3,5-6H3
InChI_3D	1S/C28H40O5/c1-7-15-32-24(31)26(6)12-8-11-25(5)20(26)9-13-27-17-28(14-10-21(25)27,19(4)23(27)30)33-22(29)16-18(2)3/h7,18,20-21H,1,4,8-17H2,2-3,5-6H3/t20-,21-,25+,26+,27+,28-/m0/s1
AuxInfo	1/0/N:4,24,25,3,23,22,5,8,10,9,14,13,12,11,26,27,15,28,1,17,16,7,2,6,21,20,19,18,31,29,30,32,33/E:(2,3)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;;;;;;s9;s10;s8;s8;;s9;s10;s1s11s15;s2s12s15s16;s6s13s17;s14s16s17;s20;s21;;;s5;s7;s24s25s27;d2;d6;d7;s6s26;s7s18;s3;s3;s4;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.2113,-4.6761,0;.5573,-4.0363,0;-.7207,-1.7197,0;-3.7861,6.4279,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-1.5199,4.3728,0;-3.0338,1.7642,0;;.0042,1.767,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.5255,4.3728,0;-2.531,2.6351,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-5.1329,8.2128,0;-4.3314,9.3779,0;.3874,-3.0508,0;-3.9678,7.4112,0;-4.1496,8.3946,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;-4.5468,5.7788,0;.2176,-2.0654,0;-2.8436,6.0936,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-.1264,-5.1688,0;-.6805,-4.5033,0;1.0264,-4.2091,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-3.4174,1.4435,0;-3.4165,2.0859,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;-5.0421,7.7212,0;-5.2238,8.7045,0;-5.6246,8.1219,0;-4.823,9.287,0;-3.8397,9.4688,0;-4.4222,9.8696,0;-.1053,-3.1357,0;.8802,-2.9659,0;-4.4595,7.3204,0;-3.4762,7.5021,0;-3.6579,8.4855,0;
Duplicates	CHEMBL5195255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195255.sdf