CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50738 (14523)

Formula C₈H₇NO₃

MW 165.15

InChIKey JMHSCWJIDIKGNZ-NTGMBSGFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 1.184

PSA 80.39

MR 41.4962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.96921

PM7_Total_Energy_ev -2149.67479

PM7_Electronic_Energy_ev -10218.6642

PM7_Dipole_Debye 2.43308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.49

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 186.73

PM7_COSMO_Volue_cubic_ang 185.89

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 10.49

PM7_Energy_Gap_ev 9.186

PM7_Global_Hardness_ev 4.593

PM7_Global_Softness_ev 0.21772262138036141

PM7_Chemical_Potential_ev -5.897

PM7_Electronigativity_ev 5.897

PM7_Back_Donation_Energy_ev -1.14825

PM7_Electrophilicity_ev 3.7856095144785544

OPENEYE_Name 4-carbamoylbenzoic acid

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

Canonical_SMILES NC(=O)c1ccc(cc1)C(=O)O

InChI 1/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/f/h11H,9H2

InChI_3D 1S/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(11,12)/F:1,2,3,4,5,6,7,8,9,10,12,11/E:(1,2)(3,4)/rA:19nCCCCCCCCNOOOHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;d8;s8;s1;s2;s3;s4;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;.866,-2,0;-.866,4.0104,0;

Duplicates ChEBI50738

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50738.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50738.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50738.sdf

Formula	C₈H₇NO₃
MW	165.15
InChIKey	JMHSCWJIDIKGNZ-NTGMBSGFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	1.184
PSA	80.39
MR	41.4962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.96921
PM7_Total_Energy_ev	-2149.67479
PM7_Electronic_Energy_ev	-10218.6642
PM7_Dipole_Debye	2.43308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.49
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	186.73
PM7_COSMO_Volue_cubic_ang	185.89
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	10.49
PM7_Energy_Gap_ev	9.186
PM7_Global_Hardness_ev	4.593
PM7_Global_Softness_ev	0.21772262138036141
PM7_Chemical_Potential_ev	-5.897
PM7_Electronigativity_ev	5.897
PM7_Back_Donation_Energy_ev	-1.14825
PM7_Electrophilicity_ev	3.7856095144785544
OPENEYE_Name	4-carbamoylbenzoic acid
SMILES	c1cc(ccc1C(=O)N)C(=O)O
Canonical_SMILES	NC(=O)c1ccc(cc1)C(=O)O
InChI	1/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/f/h11H,9H2
InChI_3D	1S/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(11,12)/F:1,2,3,4,5,6,7,8,9,10,12,11/E:(1,2)(3,4)/rA:19nCCCCCCCCNOOOHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;d8;s8;s1;s2;s3;s4;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;.866,-2,0;-.866,4.0104,0;
Duplicates	ChEBI50738
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50738.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50738.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50738.sdf