CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186740 (2528613)

Formula C₂₅H₃₈O₄

MW 402.57

InChIKey ZIJBAJNMWBAYCN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 4.8387

PSA 63.6

MR 115.264

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.72793

PM7_Total_Energy_ev -4765.90958

PM7_Electronic_Energy_ev -46428.27259

PM7_Dipole_Debye 3.99206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 408.33

PM7_COSMO_Volue_cubic_ang 519.34

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 9.582

PM7_Global_Hardness_ev 4.791

PM7_Global_Softness_ev 0.2087246921310791

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.19775

PM7_Electrophilicity_ev 2.4055104362346067

OPENEYE_Name isopentyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-13-hydroxy-5,9-dimethyl-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)O)C)(C(=O)OCCC(C)C)C

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

InChI 1/C25H38O4/c1-16(2)9-14-29-21(27)23(5)11-6-10-22(4)18(23)7-12-24-15-25(28,13-8-19(22)24)17(3)20(24)26/h16,18-19,28H,3,6-15H2,1-2,4-5H3

InChI_3D 1S/C25H38O4/c1-16(2)9-14-29-21(27)23(5)11-6-10-22(4)18(23)7-12-24-15-25(28,13-8-19(22)24)17(3)20(24)26/h16,18-19,28H,3,6-15H2,1-2,4-5H3/t18-,19-,22+,23+,24+,25-/m0/s1

AuxInfo 1/0/N:21,22,3,20,19,5,7,6,23,11,10,9,8,24,12,25,1,14,13,2,4,18,17,16,15,26,27,28,29/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;s6;s7;s5;s5;;s6;s7;s1s8s12;s2s9s12s13;s4s10s14;s11s13s14;s17;s18;;;;s23;s21s22s23;d2;d4;s15;s4s24;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.8481,-.9806,0;.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;-2.0926,-4.7466,0;-.9374,-5.5623,0;-1.277,-3.5913,0;-1.4468,-2.6059,0;-1.1072,-4.5768,0;-4.3028,2.4443,0;.0903,-1.3262,0;-2.7073,5.3561,0;-1.6166,-1.6204,0;-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;-2.1776,-4.2539,0;-2.0077,-5.2394,0;-2.5854,-4.8315,0;-1.4301,-5.6472,0;-.4446,-5.4774,0;-.8524,-6.055,0;-.7843,-3.5064,0;-1.7697,-3.6762,0;-1.9395,-2.6908,0;-.9541,-2.5209,0;-.6144,-4.4919,0;-3.1785,5.5233,0;

Duplicates CHEMBL5186740

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186740.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186740.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186740.sdf

Formula	C₂₅H₃₈O₄
MW	402.57
InChIKey	ZIJBAJNMWBAYCN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	4.8387
PSA	63.6
MR	115.264
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.72793
PM7_Total_Energy_ev	-4765.90958
PM7_Electronic_Energy_ev	-46428.27259
PM7_Dipole_Debye	3.99206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	408.33
PM7_COSMO_Volue_cubic_ang	519.34
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	9.582
PM7_Global_Hardness_ev	4.791
PM7_Global_Softness_ev	0.2087246921310791
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.19775
PM7_Electrophilicity_ev	2.4055104362346067
OPENEYE_Name	isopentyl (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-13-hydroxy-5,9-dimethyl-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)O)C)(C(=O)OCCC(C)C)C
Canonical_SMILES	CC(CCOC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@](C1)(C(=C)C3=O)O)C)C
InChI	1/C25H38O4/c1-16(2)9-14-29-21(27)23(5)11-6-10-22(4)18(23)7-12-24-15-25(28,13-8-19(22)24)17(3)20(24)26/h16,18-19,28H,3,6-15H2,1-2,4-5H3
InChI_3D	1S/C25H38O4/c1-16(2)9-14-29-21(27)23(5)11-6-10-22(4)18(23)7-12-24-15-25(28,13-8-19(22)24)17(3)20(24)26/h16,18-19,28H,3,6-15H2,1-2,4-5H3/t18-,19-,22+,23+,24+,25-/m0/s1
AuxInfo	1/0/N:21,22,3,20,19,5,7,6,23,11,10,9,8,24,12,25,1,14,13,2,4,18,17,16,15,26,27,28,29/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;s6;s7;s5;s5;;s6;s7;s1s8s12;s2s9s12s13;s4s10s14;s11s13s14;s17;s18;;;;s23;s21s22s23;d2;d4;s15;s4s24;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.8481,-.9806,0;.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;-2.0926,-4.7466,0;-.9374,-5.5623,0;-1.277,-3.5913,0;-1.4468,-2.6059,0;-1.1072,-4.5768,0;-4.3028,2.4443,0;.0903,-1.3262,0;-2.7073,5.3561,0;-1.6166,-1.6204,0;-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;-2.1776,-4.2539,0;-2.0077,-5.2394,0;-2.5854,-4.8315,0;-1.4301,-5.6472,0;-.4446,-5.4774,0;-.8524,-6.055,0;-.7843,-3.5064,0;-1.7697,-3.6762,0;-1.9395,-2.6908,0;-.9541,-2.5209,0;-.6144,-4.4919,0;-3.1785,5.5233,0;
Duplicates	CHEMBL5186740
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186740.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186740.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186740.sdf