CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110337 (11173)

Formula C₂₀H₂₃ClO₂

MW 330.85

InChIKey AGLPOTLGOOLBGL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 5.5084

PSA 37.3

MR 96.4848

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.67422

PM7_Total_Energy_ev -3625.64427

PM7_Electronic_Energy_ev -25625.68943

PM7_Dipole_Debye 2.58199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 380.2

PM7_COSMO_Volue_cubic_ang 418.34

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 9.101

PM7_Global_Hardness_ev 4.5505

PM7_Global_Softness_ev 0.21975607076145479

PM7_Chemical_Potential_ev -4.7515

PM7_Electronigativity_ev 4.7515

PM7_Back_Donation_Energy_ev -1.137625

PM7_Electrophilicity_ev 2.4806891825074167

OPENEYE_Name 7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid

SMILES c1ccc(c(c1)Cc2ccc(cc2)CCCCCCC(=O)O)Cl

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1ccccc1Cl

InChI 1/C20H23ClO2/c21-19-9-6-5-8-18(19)15-17-13-11-16(12-14-17)7-3-1-2-4-10-20(22)23/h5-6,8-9,11-14H,1-4,7,10,15H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H23ClO2/c21-19-9-6-5-8-18(19)15-17-13-11-16(12-14-17)7-3-1-2-4-10-20(22)23/h5-6,8-9,11-14H,1-4,7,10,15H2,(H,22,23)

AuxInfo 1/1/N:19,20,17,18,1,2,15,3,8,16,6,7,4,5,14,10,9,11,12,13,23,21,22/E:(11,12)(13,14)(22,23)/F:19,20,17,18,1,2,15,3,8,16,6,7,4,5,14,10,9,11,12,13,23,22,21/E:(11,12)(13,14)/rA:46nCCCCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;s6d7;d3;d8s11;;s9s11;s10;s13;s15;s16;s17;s18s19;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6025,3.4976,0;3.4656,1.9925,0;3.4745,3.9976,0;4.3376,2.4925,0;-.8675,1.5027,0;2.6025,2.4976,0;4.3465,3.4976,0;.8675,1.5027,0;0,2.0104,0;10.419,6.9797,0;1.735,2.0001,0;5.214,3.9951,0;9.5515,6.4823,0;6.0815,4.4925,0;8.684,5.9849,0;6.949,4.99,0;7.8165,5.4874,0;11.2835,6.4772,0;10.4219,7.9797,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1699,3.7483,0;3.4634,1.4925,0;3.4745,4.4976,0;4.7691,2.24,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;4.9653,4.4288,0;5.4627,3.5613,0;9.8002,6.0486,0;9.3028,6.916,0;5.8328,4.9263,0;6.3302,4.0588,0;8.9327,5.5511,0;8.4353,6.4186,0;6.7003,5.4237,0;7.1977,4.5562,0;8.0652,5.0537,0;7.5678,5.9212,0;10.8557,8.2285,0;

Duplicates CHEMBL110337

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110337.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110337.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110337.sdf

Formula	C₂₀H₂₃ClO₂
MW	330.85
InChIKey	AGLPOTLGOOLBGL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	5.5084
PSA	37.3
MR	96.4848
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.67422
PM7_Total_Energy_ev	-3625.64427
PM7_Electronic_Energy_ev	-25625.68943
PM7_Dipole_Debye	2.58199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	380.2
PM7_COSMO_Volue_cubic_ang	418.34
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	9.101
PM7_Global_Hardness_ev	4.5505
PM7_Global_Softness_ev	0.21975607076145479
PM7_Chemical_Potential_ev	-4.7515
PM7_Electronigativity_ev	4.7515
PM7_Back_Donation_Energy_ev	-1.137625
PM7_Electrophilicity_ev	2.4806891825074167
OPENEYE_Name	7-[4-[(2-chlorophenyl)methyl]phenyl]heptanoic acid
SMILES	c1ccc(c(c1)Cc2ccc(cc2)CCCCCCC(=O)O)Cl
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1ccccc1Cl
InChI	1/C20H23ClO2/c21-19-9-6-5-8-18(19)15-17-13-11-16(12-14-17)7-3-1-2-4-10-20(22)23/h5-6,8-9,11-14H,1-4,7,10,15H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H23ClO2/c21-19-9-6-5-8-18(19)15-17-13-11-16(12-14-17)7-3-1-2-4-10-20(22)23/h5-6,8-9,11-14H,1-4,7,10,15H2,(H,22,23)
AuxInfo	1/1/N:19,20,17,18,1,2,15,3,8,16,6,7,4,5,14,10,9,11,12,13,23,21,22/E:(11,12)(13,14)(22,23)/F:19,20,17,18,1,2,15,3,8,16,6,7,4,5,14,10,9,11,12,13,23,22,21/E:(11,12)(13,14)/rA:46nCCCCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;s6d7;d3;d8s11;;s9s11;s10;s13;s15;s16;s17;s18s19;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6025,3.4976,0;3.4656,1.9925,0;3.4745,3.9976,0;4.3376,2.4925,0;-.8675,1.5027,0;2.6025,2.4976,0;4.3465,3.4976,0;.8675,1.5027,0;0,2.0104,0;10.419,6.9797,0;1.735,2.0001,0;5.214,3.9951,0;9.5515,6.4823,0;6.0815,4.4925,0;8.684,5.9849,0;6.949,4.99,0;7.8165,5.4874,0;11.2835,6.4772,0;10.4219,7.9797,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1699,3.7483,0;3.4634,1.4925,0;3.4745,4.4976,0;4.7691,2.24,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;4.9653,4.4288,0;5.4627,3.5613,0;9.8002,6.0486,0;9.3028,6.916,0;5.8328,4.9263,0;6.3302,4.0588,0;8.9327,5.5511,0;8.4353,6.4186,0;6.7003,5.4237,0;7.1977,4.5562,0;8.0652,5.0537,0;7.5678,5.9212,0;10.8557,8.2285,0;
Duplicates	CHEMBL110337
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110337.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110337.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110337.sdf