CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198270 (2541186)

Formula C₂₇H₄₀O₅

MW 444.61

InChIKey PCVWWNNXVORUNX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 2

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 5.66

logP 5.4095

PSA 69.67

MR 125.001

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.4918

PM7_Total_Energy_ev -5334.12403

PM7_Electronic_Energy_ev -53842.70111

PM7_Dipole_Debye 2.08464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 445.32

PM7_COSMO_Volue_cubic_ang 568.77

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 9.481

PM7_Global_Hardness_ev 4.7405

PM7_Global_Softness_ev 0.21094821221390148

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -1.185125

PM7_Electrophilicity_ev 2.461104340259466

OPENEYE_Name isobutyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-5,9-dimethyl-14-methylene-15-oxo-13-propanoyloxy-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(=O)OCC(C)C)C

Canonical_SMILES CCC(=O)O[C@@]12CC[C@@H]3[C@@](C1)(C(=O)C2=C)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCC(C)C

InChI 1/C27H40O5/c1-7-21(28)32-27-14-10-20-24(5)11-8-12-25(6,23(30)31-15-17(2)3)19(24)9-13-26(20,16-27)22(29)18(27)4/h17,19-20H,4,7-16H2,1-3,5-6H3

InChI_3D 1S/C27H40O5/c1-7-21(28)32-27-14-10-20-24(5)11-8-12-25(6,23(30)31-15-17(2)3)19(24)9-13-26(20,16-27)22(29)18(27)4/h17,19-20H,4,7-16H2,1-3,5-6H3/t19-,20-,24+,25+,26+,27-/m0/s1

AuxInfo 1/0/N:22,23,24,3,21,20,25,6,8,7,12,11,10,9,26,13,27,1,15,14,5,2,4,19,18,17,16,30,28,29,31,32/E:(2,3)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;s7;s8;s6;s6;;s7;s8;s1s9s13;s2s10s13s14;s4s11s15;s12s14s15;s18;s19;;;;s5s22;;s23s24s26;d2;d4;d5;s4s26;s5s16;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.7207,-1.7197,0;-1.9465,6.0052,0;.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;-2.3101,7.9719,0;-2.1351,-4.5003,0;-.9798,-5.3159,0;-2.1283,6.9886,0;-1.3194,-3.345,0;-1.1496,-4.3304,0;-4.3028,2.4443,0;.2176,-2.0654,0;-1.0041,5.671,0;-1.4893,-2.3595,0;-2.7073,5.3561,0;-4.7446,4.3661,0;-4.2519,5.0784,0;.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;-1.8184,8.0628,0;-2.401,8.4636,0;-2.8017,7.881,0;-2.22,-4.0075,0;-2.0502,-4.993,0;-2.6278,-4.5852,0;-1.4725,-5.4008,0;-.4871,-5.231,0;-.8949,-5.8087,0;-1.6366,7.0794,0;-2.62,6.8977,0;-1.8122,-3.4299,0;-.8267,-3.2601,0;-.6569,-4.2455,0;

Duplicates CHEMBL5198270

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198270.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198270.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198270.sdf

Formula	C₂₇H₄₀O₅
MW	444.61
InChIKey	PCVWWNNXVORUNX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	2
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	5.66
logP	5.4095
PSA	69.67
MR	125.001
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.4918
PM7_Total_Energy_ev	-5334.12403
PM7_Electronic_Energy_ev	-53842.70111
PM7_Dipole_Debye	2.08464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	445.32
PM7_COSMO_Volue_cubic_ang	568.77
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	9.481
PM7_Global_Hardness_ev	4.7405
PM7_Global_Softness_ev	0.21094821221390148
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-1.185125
PM7_Electrophilicity_ev	2.461104340259466
OPENEYE_Name	isobutyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-5,9-dimethyl-14-methylene-15-oxo-13-propanoyloxy-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(=O)OCC(C)C)C
Canonical_SMILES	CCC(=O)O[C@@]12CC[C@@H]3[C@@](C1)(C(=O)C2=C)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCC(C)C
InChI	1/C27H40O5/c1-7-21(28)32-27-14-10-20-24(5)11-8-12-25(6,23(30)31-15-17(2)3)19(24)9-13-26(20,16-27)22(29)18(27)4/h17,19-20H,4,7-16H2,1-3,5-6H3
InChI_3D	1S/C27H40O5/c1-7-21(28)32-27-14-10-20-24(5)11-8-12-25(6,23(30)31-15-17(2)3)19(24)9-13-26(20,16-27)22(29)18(27)4/h17,19-20H,4,7-16H2,1-3,5-6H3/t19-,20-,24+,25+,26+,27-/m0/s1
AuxInfo	1/0/N:22,23,24,3,21,20,25,6,8,7,12,11,10,9,26,13,27,1,15,14,5,2,4,19,18,17,16,30,28,29,31,32/E:(2,3)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;s7;s8;s6;s6;;s7;s8;s1s9s13;s2s10s13s14;s4s11s15;s12s14s15;s18;s19;;;;s5s22;;s23s24s26;d2;d4;d5;s4s26;s5s16;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.7207,-1.7197,0;-1.9465,6.0052,0;.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;-2.3101,7.9719,0;-2.1351,-4.5003,0;-.9798,-5.3159,0;-2.1283,6.9886,0;-1.3194,-3.345,0;-1.1496,-4.3304,0;-4.3028,2.4443,0;.2176,-2.0654,0;-1.0041,5.671,0;-1.4893,-2.3595,0;-2.7073,5.3561,0;-4.7446,4.3661,0;-4.2519,5.0784,0;.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;-1.8184,8.0628,0;-2.401,8.4636,0;-2.8017,7.881,0;-2.22,-4.0075,0;-2.0502,-4.993,0;-2.6278,-4.5852,0;-1.4725,-5.4008,0;-.4871,-5.231,0;-.8949,-5.8087,0;-1.6366,7.0794,0;-2.62,6.8977,0;-1.8122,-3.4299,0;-.8267,-3.2601,0;-.6569,-4.2455,0;
Duplicates	CHEMBL5198270
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198270.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198270.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198270.sdf