CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189440 (2531512)

Formula C₃₀H₃₈O₅

MW 478.63

InChIKey NYANQEDGDQCWAT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 77

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 6.21

logP 5.9537

PSA 69.67

MR 135.067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.32626

PM7_Total_Energy_ev -5674.80379

PM7_Electronic_Energy_ev -57880.57876

PM7_Dipole_Debye 2.33654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev -0.103

PM7_COSMO_Area_square_ang 466.97

PM7_COSMO_Volue_cubic_ang 596.95

PM7_Electron_Affinity_ev 0.103

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 9.481

PM7_Global_Hardness_ev 4.7405

PM7_Global_Softness_ev 0.21094821221390148

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.185125

PM7_Electrophilicity_ev 2.474368974791689

OPENEYE_Name benzyl (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 c1ccc(cc1)COC(=O)C2(CCCC3(C2CCC45C3CCC(C4)(C(=C)C5=O)OC(=O)CC)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)OCc1ccccc1

InChI 1/C30H38O5/c1-5-24(31)35-30-17-13-23-27(3)14-9-15-28(4,26(33)34-18-21-10-7-6-8-11-21)22(27)12-16-29(23,19-30)25(32)20(30)2/h6-8,10-11,22-23H,2,5,9,12-19H2,1,3-4H3

InChI_3D 1S/C30H38O5/c1-5-24(31)35-30-17-13-23-27(3)14-9-15-28(4,26(33)34-18-21-10-7-6-8-11-21)22(27)12-16-29(23,19-30)25(32)20(30)2/h6-8,10-11,22-23H,2,5,9,12-19H2,1,3-4H3/t22-,23-,27+,28+,29+,30-/m0/s1

AuxInfo 1/0/N:28,9,27,26,30,1,2,3,12,4,5,14,13,18,17,16,15,29,19,7,6,21,20,11,8,10,25,24,23,22,33,31,32,34,35/E:(7,8)(10,11)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;;;;;;s13;s14;s12;s12;;s13;s14;s7s15s19;s8s16s19s20;s10s17s21;s18s20s21;s24;s25;;s6;s11s28;d8;d10;d11;s10s29;s11s22;s1;s2;s3;s4;s5;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;/rC:.8987,-6.0175,0;-.0407,-5.6745,0;1.6691,-5.3799,0;-.2114,-4.6839,0;1.4984,-4.3893,0;.5573,-4.0363,0;-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;.3874,-3.0508,0;-2.1283,6.9886,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;-1.0041,5.671,0;.2176,-2.0654,0;-2.7073,5.3561,0;.9836,-6.5102,0;-.4245,-5.995,0;2.138,-5.5534,0;-.6811,-4.5125,0;1.8836,-4.0706,0;-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;-.1053,-3.1357,0;.8802,-2.9659,0;-1.6366,7.0794,0;-2.62,6.8977,0;

Duplicates CHEMBL5189440

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189440.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189440.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189440.sdf

Formula	C₃₀H₃₈O₅
MW	478.63
InChIKey	NYANQEDGDQCWAT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	77
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	6.21
logP	5.9537
PSA	69.67
MR	135.067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.32626
PM7_Total_Energy_ev	-5674.80379
PM7_Electronic_Energy_ev	-57880.57876
PM7_Dipole_Debye	2.33654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	-0.103
PM7_COSMO_Area_square_ang	466.97
PM7_COSMO_Volue_cubic_ang	596.95
PM7_Electron_Affinity_ev	0.103
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	9.481
PM7_Global_Hardness_ev	4.7405
PM7_Global_Softness_ev	0.21094821221390148
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.185125
PM7_Electrophilicity_ev	2.474368974791689
OPENEYE_Name	benzyl (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	c1ccc(cc1)COC(=O)C2(CCCC3(C2CCC45C3CCC(C4)(C(=C)C5=O)OC(=O)CC)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)OCc1ccccc1
InChI	1/C30H38O5/c1-5-24(31)35-30-17-13-23-27(3)14-9-15-28(4,26(33)34-18-21-10-7-6-8-11-21)22(27)12-16-29(23,19-30)25(32)20(30)2/h6-8,10-11,22-23H,2,5,9,12-19H2,1,3-4H3
InChI_3D	1S/C30H38O5/c1-5-24(31)35-30-17-13-23-27(3)14-9-15-28(4,26(33)34-18-21-10-7-6-8-11-21)22(27)12-16-29(23,19-30)25(32)20(30)2/h6-8,10-11,22-23H,2,5,9,12-19H2,1,3-4H3/t22-,23-,27+,28+,29+,30-/m0/s1
AuxInfo	1/0/N:28,9,27,26,30,1,2,3,12,4,5,14,13,18,17,16,15,29,19,7,6,21,20,11,8,10,25,24,23,22,33,31,32,34,35/E:(7,8)(10,11)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;;;;;;s13;s14;s12;s12;;s13;s14;s7s15s19;s8s16s19s20;s10s17s21;s18s20s21;s24;s25;;s6;s11s28;d8;d10;d11;s10s29;s11s22;s1;s2;s3;s4;s5;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;/rC:.8987,-6.0175,0;-.0407,-5.6745,0;1.6691,-5.3799,0;-.2114,-4.6839,0;1.4984,-4.3893,0;.5573,-4.0363,0;-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;.3874,-3.0508,0;-2.1283,6.9886,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;-1.0041,5.671,0;.2176,-2.0654,0;-2.7073,5.3561,0;.9836,-6.5102,0;-.4245,-5.995,0;2.138,-5.5534,0;-.6811,-4.5125,0;1.8836,-4.0706,0;-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;-.1053,-3.1357,0;.8802,-2.9659,0;-1.6366,7.0794,0;-2.62,6.8977,0;
Duplicates	CHEMBL5189440
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189440.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189440.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189440.sdf