CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36575 (11890)

Formula C₈H₇NO₃

MW 165.15

InChIKey LLLPDUXGHXIXIW-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 3

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 0.44

logP 1.662

PSA 66.4

MR 43.296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.4036

PM7_Total_Energy_ev -2149.5149

PM7_Electronic_Energy_ev -10499.38306

PM7_Dipole_Debye 2.84708

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 183.56

PM7_COSMO_Volue_cubic_ang 183.66

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -5.1755

PM7_Electronigativity_ev 5.1755

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 3.1914452817824377

OPENEYE_Name 2-formamidobenzoic acid

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

Canonical_SMILES O=CNc1ccccc1C(=O)O

InChI 1/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,10,11,12/E:(11,12)/F:1,2,3,4,7,5,6,8,9,10,12,11/rA:19nCCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6s7;d7;d8;s8;s1;s2;s3;s4;s7;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;0,3.0104,0;-1.7321,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.866,4.0104,0;.433,3.2604,0;3.0333,1.7463,0;

Duplicates ChEBI36575

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36575.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36575.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36575.sdf

Formula	C₈H₇NO₃
MW	165.15
InChIKey	LLLPDUXGHXIXIW-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	3
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	0.44
logP	1.662
PSA	66.4
MR	43.296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.4036
PM7_Total_Energy_ev	-2149.5149
PM7_Electronic_Energy_ev	-10499.38306
PM7_Dipole_Debye	2.84708
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	183.56
PM7_COSMO_Volue_cubic_ang	183.66
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-5.1755
PM7_Electronigativity_ev	5.1755
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	3.1914452817824377
OPENEYE_Name	2-formamidobenzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NC=O
Canonical_SMILES	O=CNc1ccccc1C(=O)O
InChI	1/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,10,11,12/E:(11,12)/F:1,2,3,4,7,5,6,8,9,10,12,11/rA:19nCCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6s7;d7;d8;s8;s1;s2;s3;s4;s7;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;0,3.0104,0;-1.7321,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.866,4.0104,0;.433,3.2604,0;3.0333,1.7463,0;
Duplicates	ChEBI36575
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36575.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36575.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36575.sdf