CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196414 (2539204)

Formula C₂₃H₃₁NO₂

MW 353.5

InChIKey ZMXVMOOSDRHTOI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.64

logP 6.2813

PSA 49.33

MR 110.775

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.94449

PM7_Total_Energy_ev -4021.80816

PM7_Electronic_Energy_ev -31601.17518

PM7_Dipole_Debye 2.01948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.309

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 435.45

PM7_COSMO_Volue_cubic_ang 475.82

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 8.309

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -4.2655

PM7_Electronigativity_ev 4.2655

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 2.249844225299864

OPENEYE_Name 4-methyl-2-[(4-octylphenyl)methylamino]benzoic acid

SMILES c1cc(cc(c1C(=O)O)NCc2ccc(cc2)CCCCCCCC)C

Canonical_SMILES CCCCCCCCc1ccc(cc1)CNc1cc(C)ccc1C(=O)O

InChI 1/C23H31NO2/c1-3-4-5-6-7-8-9-19-11-13-20(14-12-19)17-24-22-16-18(2)10-15-21(22)23(25)26/h10-16,24H,3-9,17H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H31NO2/c1-3-4-5-6-7-8-9-19-11-13-20(14-12-19)17-24-22-16-18(2)10-15-21(22)23(25)26/h10-16,24H,3-9,17H2,1-2H3,(H,25,26)

AuxInfo 1/1/N:15,14,18,20,22,23,21,19,16,2,3,4,5,6,1,7,17,11,9,10,8,12,13,24,25,26/E:(11,12)(13,14)(25,26)/F:15,14,18,20,22,23,21,19,16,2,3,4,5,6,1,7,17,11,9,10,8,12,13,24,26,25/E:(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s3d4;s5d6;s2d7;s7d8;s8;s11;;s9;s10;s15;s16;s18;s19;s20;s21s22;s12s17;d13;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:-.8675,.4975,0;;2.6085,5.5181,0;3.476,4.0156,0;1.738,5.0155,0;2.6055,3.513,0;.8675,1.5027,0;-.8675,1.5027,0;3.4731,5.0156,0;1.7321,4.0104,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;10.4013,9.0156,0;4.3391,5.5156,0;.866,3.5104,0;9.5353,8.5156,0;5.2052,6.0156,0;8.6693,8.0156,0;6.0712,6.5156,0;7.8032,7.5156,0;6.9372,7.0156,0;0,3.0104,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;2.6092,6.0181,0;3.9094,3.7662,0;1.3057,5.2668,0;2.607,3.013,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;10.6513,8.5826,0;10.1513,9.4486,0;10.8343,9.2656,0;4.5891,5.0826,0;4.0891,5.9486,0;.616,3.9434,0;1.116,3.0774,0;9.2853,8.9486,0;9.7853,8.0826,0;5.4552,5.5826,0;4.9552,6.4486,0;8.4193,8.4486,0;8.9193,7.5826,0;6.3212,6.0826,0;5.8212,6.9486,0;7.5532,7.9486,0;8.0532,7.0826,0;7.1872,6.5826,0;6.6872,7.4486,0;-.433,3.2604,0;-3.0333,1.7463,0;

Duplicates CHEMBL5196414

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196414.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196414.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196414.sdf

Formula	C₂₃H₃₁NO₂
MW	353.5
InChIKey	ZMXVMOOSDRHTOI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.64
logP	6.2813
PSA	49.33
MR	110.775
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.94449
PM7_Total_Energy_ev	-4021.80816
PM7_Electronic_Energy_ev	-31601.17518
PM7_Dipole_Debye	2.01948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.309
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	435.45
PM7_COSMO_Volue_cubic_ang	475.82
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	8.309
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-4.2655
PM7_Electronigativity_ev	4.2655
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	2.249844225299864
OPENEYE_Name	4-methyl-2-[(4-octylphenyl)methylamino]benzoic acid
SMILES	c1cc(cc(c1C(=O)O)NCc2ccc(cc2)CCCCCCCC)C
Canonical_SMILES	CCCCCCCCc1ccc(cc1)CNc1cc(C)ccc1C(=O)O
InChI	1/C23H31NO2/c1-3-4-5-6-7-8-9-19-11-13-20(14-12-19)17-24-22-16-18(2)10-15-21(22)23(25)26/h10-16,24H,3-9,17H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H31NO2/c1-3-4-5-6-7-8-9-19-11-13-20(14-12-19)17-24-22-16-18(2)10-15-21(22)23(25)26/h10-16,24H,3-9,17H2,1-2H3,(H,25,26)
AuxInfo	1/1/N:15,14,18,20,22,23,21,19,16,2,3,4,5,6,1,7,17,11,9,10,8,12,13,24,25,26/E:(11,12)(13,14)(25,26)/F:15,14,18,20,22,23,21,19,16,2,3,4,5,6,1,7,17,11,9,10,8,12,13,24,26,25/E:(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s3d4;s5d6;s2d7;s7d8;s8;s11;;s9;s10;s15;s16;s18;s19;s20;s21s22;s12s17;d13;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;/rC:-.8675,.4975,0;;2.6085,5.5181,0;3.476,4.0156,0;1.738,5.0155,0;2.6055,3.513,0;.8675,1.5027,0;-.8675,1.5027,0;3.4731,5.0156,0;1.7321,4.0104,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;10.4013,9.0156,0;4.3391,5.5156,0;.866,3.5104,0;9.5353,8.5156,0;5.2052,6.0156,0;8.6693,8.0156,0;6.0712,6.5156,0;7.8032,7.5156,0;6.9372,7.0156,0;0,3.0104,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;2.6092,6.0181,0;3.9094,3.7662,0;1.3057,5.2668,0;2.607,3.013,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;10.6513,8.5826,0;10.1513,9.4486,0;10.8343,9.2656,0;4.5891,5.0826,0;4.0891,5.9486,0;.616,3.9434,0;1.116,3.0774,0;9.2853,8.9486,0;9.7853,8.0826,0;5.4552,5.5826,0;4.9552,6.4486,0;8.4193,8.4486,0;8.9193,7.5826,0;6.3212,6.0826,0;5.8212,6.9486,0;7.5532,7.9486,0;8.0532,7.0826,0;7.1872,6.5826,0;6.6872,7.4486,0;-.433,3.2604,0;-3.0333,1.7463,0;
Duplicates	CHEMBL5196414
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196414.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196414.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196414.sdf