CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04500 (4807)

Formula C₉H₉NO₃

MW 179.18

InChIKey QCXJEYYXVJIFCE-QIQUEDJNNA-N

Entry_Date 2023-09-01

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 0.32

logP 1.4162

PSA 66.4

MR 47.714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.93302

PM7_Total_Energy_ev -2299.75796

PM7_Electronic_Energy_ev -11615.69257

PM7_Dipole_Debye 4.10768

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 207.43

PM7_COSMO_Volue_cubic_ang 207.84

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -5.106

PM7_Electronigativity_ev 5.106

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 3.0077568066451317

OPENEYE_Name 4-acetamidobenzoic acid

SMILES c1cc(ccc1C(=O)O)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)C(=O)O

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

InChI_3D 1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)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:(2,3)(4,5)(12,13)/F:9,1,2,3,4,8,5,6,7,10,12,13,11/E:(2,3)(4,5)/rA:22nCCCCCCCCCNOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;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;0,-1,0;-.866,4.2604,0;-1.7321,3.7604,0;0,3.7604,0;-.866,-1.5,0;-.866,5.2604,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;.433,4.0104,0;.866,-2,0;

Duplicates DB04500;DB13156_m2;DB13156_m4;DB13156_m5

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04500.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04500.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04500.sdf

Formula	C₉H₉NO₃
MW	179.18
InChIKey	QCXJEYYXVJIFCE-QIQUEDJNNA-N
Entry_Date	2023-09-01
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	0.32
logP	1.4162
PSA	66.4
MR	47.714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.93302
PM7_Total_Energy_ev	-2299.75796
PM7_Electronic_Energy_ev	-11615.69257
PM7_Dipole_Debye	4.10768
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	207.43
PM7_COSMO_Volue_cubic_ang	207.84
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-5.106
PM7_Electronigativity_ev	5.106
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	3.0077568066451317
OPENEYE_Name	4-acetamidobenzoic acid
SMILES	c1cc(ccc1C(=O)O)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)C(=O)O
InChI	1/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)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:(2,3)(4,5)(12,13)/F:9,1,2,3,4,8,5,6,7,10,12,13,11/E:(2,3)(4,5)/rA:22nCCCCCCCCCNOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;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;0,-1,0;-.866,4.2604,0;-1.7321,3.7604,0;0,3.7604,0;-.866,-1.5,0;-.866,5.2604,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;.433,4.0104,0;.866,-2,0;
Duplicates	DB04500;DB13156_m2;DB13156_m4;DB13156_m5
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04500.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04500.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04500.sdf