CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185527 (2527314)

Formula C₁₈H₁₉NO₃

MW 297.35

InChIKey JCTORKRZDANGCM-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.0527

PSA 66.4

MR 87.0025

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.95117

PM7_Total_Energy_ev -3540.32577

PM7_Electronic_Energy_ev -24743.81178

PM7_Dipole_Debye 2.6508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 337.53

PM7_COSMO_Volue_cubic_ang 366.01

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 3.0495322784810126

OPENEYE_Name 2-[(4-butylbenzoyl)amino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(cc2)CCCC

Canonical_SMILES CCCCc1ccc(cc1)C(=O)Nc1ccccc1C(=O)O

InChI 1/C18H19NO3/c1-2-3-6-13-9-11-14(12-10-13)17(20)19-16-8-5-4-7-15(16)18(21)22/h4-5,7-12H,2-3,6H2,1H3,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C18H19NO3/c1-2-3-6-13-9-11-14(12-10-13)17(20)19-16-8-5-4-7-15(16)18(21)22/h4-5,7-12H,2-3,6H2,1H3,(H,19,20)(H,21,22)

AuxInfo 1/1/N:15,17,18,1,2,16,3,8,6,7,4,5,11,9,10,12,13,14,19,20,21,22/E:(9,10)(11,12)(21,22)/F:15,17,18,1,2,16,3,8,6,7,4,5,11,9,10,12,13,14,19,20,22,21/E:(9,10)(11,12)/rA:41nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s9;s10;;s11;s15;s16s17;s12s13;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;-.8675,1.5027,0;-.866,4.5104,0;.8675,1.5027,0;-.866,6.5208,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;-.866,10.5208,0;-.866,7.5208,0;-.866,9.5208,0;-.866,8.5208,0;0,3.0104,0;-1.7321,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;-1.3012,1.7514,0;-1.366,10.5208,0;-.366,10.5208,0;-.866,11.0208,0;-1.366,7.5208,0;-.366,7.5208,0;-.366,9.5208,0;-1.366,9.5208,0;-1.366,8.5208,0;-.366,8.5208,0;.433,3.2604,0;2.1717,3.2489,0;

Duplicates CHEMBL5185527

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185527.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185527.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185527.sdf

Formula	C₁₈H₁₉NO₃
MW	297.35
InChIKey	JCTORKRZDANGCM-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.0527
PSA	66.4
MR	87.0025
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.95117
PM7_Total_Energy_ev	-3540.32577
PM7_Electronic_Energy_ev	-24743.81178
PM7_Dipole_Debye	2.6508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	337.53
PM7_COSMO_Volue_cubic_ang	366.01
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	3.0495322784810126
OPENEYE_Name	2-[(4-butylbenzoyl)amino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(cc2)CCCC
Canonical_SMILES	CCCCc1ccc(cc1)C(=O)Nc1ccccc1C(=O)O
InChI	1/C18H19NO3/c1-2-3-6-13-9-11-14(12-10-13)17(20)19-16-8-5-4-7-15(16)18(21)22/h4-5,7-12H,2-3,6H2,1H3,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C18H19NO3/c1-2-3-6-13-9-11-14(12-10-13)17(20)19-16-8-5-4-7-15(16)18(21)22/h4-5,7-12H,2-3,6H2,1H3,(H,19,20)(H,21,22)
AuxInfo	1/1/N:15,17,18,1,2,16,3,8,6,7,4,5,11,9,10,12,13,14,19,20,21,22/E:(9,10)(11,12)(21,22)/F:15,17,18,1,2,16,3,8,6,7,4,5,11,9,10,12,13,14,19,20,22,21/E:(9,10)(11,12)/rA:41nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;s9;s10;;s11;s15;s16s17;s12s13;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;-.8675,1.5027,0;-.866,4.5104,0;.8675,1.5027,0;-.866,6.5208,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;-.866,10.5208,0;-.866,7.5208,0;-.866,9.5208,0;-.866,8.5208,0;0,3.0104,0;-1.7321,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;-1.3012,1.7514,0;-1.366,10.5208,0;-.366,10.5208,0;-.866,11.0208,0;-1.366,7.5208,0;-.366,7.5208,0;-.366,9.5208,0;-1.366,9.5208,0;-1.366,8.5208,0;-.366,8.5208,0;.433,3.2604,0;2.1717,3.2489,0;
Duplicates	CHEMBL5185527
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185527.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185527.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185527.sdf