CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197222 (2540082)

Formula C₁₆H₁₅NO₄

MW 285.3

InChIKey ZZMLWIWISOLKDC-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.6476

PSA 75.63

MR 78.693

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.84698

PM7_Total_Energy_ev -3535.25324

PM7_Electronic_Energy_ev -23128.54914

PM7_Dipole_Debye 3.28294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 314.68

PM7_COSMO_Volue_cubic_ang 335.97

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 2.9224368458610845

OPENEYE_Name 3-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid

SMILES c1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC)C(=O)O

Canonical_SMILES COc1ccc(cc1)CC(=O)Nc1cccc(c1)C(=O)O

InChI 1/C16H15NO4/c1-21-14-7-5-11(6-8-14)9-15(18)17-13-4-2-3-12(10-13)16(19)20/h2-8,10H,9H2,1H3,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C16H15NO4/c1-21-14-7-5-11(6-8-14)9-15(18)17-13-4-2-3-12(10-13)16(19)20/h2-8,10H,9H2,1H3,(H,17,18)(H,19,20)

AuxInfo 1/1/N:15,1,2,5,3,4,6,7,16,8,10,9,11,12,14,13,17,19,18,20,21/E:(5,6)(7,8)(19,20)/F:15,1,2,5,3,4,6,7,16,8,10,9,11,12,14,13,17,19,20,18,21/E:(5,6)(7,8)/rA:36nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;s9;;;s10s14;s11s14;d13;d14;s13;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s20;/rC:-.8675,.4975,0;;.0015,6.0079,0;-1.7335,6.0079,0;-.8675,1.5027,0;.0015,7.0131,0;-1.7335,7.0131,0;.8675,1.5027,0;.8675,.4975,0;-.866,5.5104,0;0,2.0104,0;-.866,7.5208,0;1.7328,-.0038,0;-.866,3.5104,0;0,9.0208,0;-.866,4.5104,0;0,3.0104,0;1.7313,-1.0038,0;-1.7321,3.0104,0;2.5995,.495,0;-.866,8.5208,0;-1.3001,.2469,0;0,-.5,0;.4341,5.7573,0;-2.1662,5.7573,0;-1.3012,1.7514,0;.4352,7.2618,0;-2.1673,7.2618,0;1.3012,1.7514,0;.25,8.5878,0;-.25,9.4538,0;.433,9.2708,0;-.366,4.5104,0;-1.366,4.5104,0;.433,3.2604,0;3.0322,.2444,0;

Duplicates CHEMBL5197222

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197222.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197222.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197222.sdf

Formula	C₁₆H₁₅NO₄
MW	285.3
InChIKey	ZZMLWIWISOLKDC-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.6476
PSA	75.63
MR	78.693
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.84698
PM7_Total_Energy_ev	-3535.25324
PM7_Electronic_Energy_ev	-23128.54914
PM7_Dipole_Debye	3.28294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	314.68
PM7_COSMO_Volue_cubic_ang	335.97
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	2.9224368458610845
OPENEYE_Name	3-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid
SMILES	c1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC)C(=O)O
Canonical_SMILES	COc1ccc(cc1)CC(=O)Nc1cccc(c1)C(=O)O
InChI	1/C16H15NO4/c1-21-14-7-5-11(6-8-14)9-15(18)17-13-4-2-3-12(10-13)16(19)20/h2-8,10H,9H2,1H3,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C16H15NO4/c1-21-14-7-5-11(6-8-14)9-15(18)17-13-4-2-3-12(10-13)16(19)20/h2-8,10H,9H2,1H3,(H,17,18)(H,19,20)
AuxInfo	1/1/N:15,1,2,5,3,4,6,7,16,8,10,9,11,12,14,13,17,19,18,20,21/E:(5,6)(7,8)(19,20)/F:15,1,2,5,3,4,6,7,16,8,10,9,11,12,14,13,17,19,20,18,21/E:(5,6)(7,8)/rA:36nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;s9;;;s10s14;s11s14;d13;d14;s13;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s20;/rC:-.8675,.4975,0;;.0015,6.0079,0;-1.7335,6.0079,0;-.8675,1.5027,0;.0015,7.0131,0;-1.7335,7.0131,0;.8675,1.5027,0;.8675,.4975,0;-.866,5.5104,0;0,2.0104,0;-.866,7.5208,0;1.7328,-.0038,0;-.866,3.5104,0;0,9.0208,0;-.866,4.5104,0;0,3.0104,0;1.7313,-1.0038,0;-1.7321,3.0104,0;2.5995,.495,0;-.866,8.5208,0;-1.3001,.2469,0;0,-.5,0;.4341,5.7573,0;-2.1662,5.7573,0;-1.3012,1.7514,0;.4352,7.2618,0;-2.1673,7.2618,0;1.3012,1.7514,0;.25,8.5878,0;-.25,9.4538,0;.433,9.2708,0;-.366,4.5104,0;-1.366,4.5104,0;.433,3.2604,0;3.0322,.2444,0;
Duplicates	CHEMBL5197222
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197222.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197222.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197222.sdf