CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36555 (11885)

Formula C₉H₉NO₃

MW 179.18

InChIKey QSACCXVHEVWNMX-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

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 0.66

logP 1.4162

PSA 66.4

MR 47.714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.35972

PM7_Total_Energy_ev -2299.80581

PM7_Electronic_Energy_ev -12032.20571

PM7_Dipole_Debye 2.60303

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 202.06

PM7_COSMO_Volue_cubic_ang 204.73

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 3.0914903156384503

OPENEYE_Name 2-acetamidobenzoic acid

SMILES c1ccc(c(c1)C(=O)O)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccccc1C(=O)O

InChI 1/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

AuxInfo 1/1/N:9,1,2,3,4,8,5,6,7,10,12,11,13/E:(12,13)/F:9,1,2,3,4,8,5,6,7,10,12,13,11/rA:22nCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s6s8;d7;d8;s7;s1;s2;s3;s4;s9;s9;s9;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;-1.7321,3.0104,0;0,3.0104,0;2.5995,1.4976,0;-.866,4.5104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;.433,3.2604,0;2.1717,3.2489,0;

Duplicates ChEBI36555

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36555.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36555.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36555.sdf

Formula	C₉H₉NO₃
MW	179.18
InChIKey	QSACCXVHEVWNMX-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
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	0.66
logP	1.4162
PSA	66.4
MR	47.714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.35972
PM7_Total_Energy_ev	-2299.80581
PM7_Electronic_Energy_ev	-12032.20571
PM7_Dipole_Debye	2.60303
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	202.06
PM7_COSMO_Volue_cubic_ang	204.73
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	3.0914903156384503
OPENEYE_Name	2-acetamidobenzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccccc1C(=O)O
InChI	1/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
AuxInfo	1/1/N:9,1,2,3,4,8,5,6,7,10,12,11,13/E:(12,13)/F:9,1,2,3,4,8,5,6,7,10,12,13,11/rA:22nCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s6s8;d7;d8;s7;s1;s2;s3;s4;s9;s9;s9;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;-1.7321,3.0104,0;0,3.0104,0;2.5995,1.4976,0;-.866,4.5104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;.433,3.2604,0;2.1717,3.2489,0;
Duplicates	ChEBI36555
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36555.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36555.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36555.sdf