CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50737 (14522)

Formula C₈H₇NO₃

MW 165.15

InChIKey FVUKYCZRWSQGAS-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 -104.67607

PM7_Total_Energy_ev -2149.65906

PM7_Electronic_Energy_ev -10299.99113

PM7_Dipole_Debye 5.71753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.475

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 186.56

PM7_COSMO_Volue_cubic_ang 186.2

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 10.475

PM7_Energy_Gap_ev 9.352

PM7_Global_Hardness_ev 4.676

PM7_Global_Softness_ev 0.21385799828913601

PM7_Chemical_Potential_ev -5.799

PM7_Electronigativity_ev 5.799

PM7_Back_Donation_Energy_ev -1.169

PM7_Electrophilicity_ev 3.59585126176219

OPENEYE_Name 3-carbamoylbenzoic acid

SMILES c1cc(cc(c1)C(=O)O)C(=O)N

Canonical_SMILES NC(=O)c1cccc(c1)C(=O)O

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

InChI_3D 1S/C8H7NO3/c9-7(10)5-2-1-3-6(4-5)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:(11,12)/F:1,2,3,4,5,6,7,8,9,10,12,11/rA:19nCCCCCCCCNOOOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;d7;d8;s8;s1;s2;s3;s4;s9;s9;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;1.7313,-1.0038,0;2.5995,.495,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.164,-1.2544,0;-.866,4.0104,0;

Duplicates ChEBI50737

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50737.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50737.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50737.sdf

Formula	C₈H₇NO₃
MW	165.15
InChIKey	FVUKYCZRWSQGAS-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	-104.67607
PM7_Total_Energy_ev	-2149.65906
PM7_Electronic_Energy_ev	-10299.99113
PM7_Dipole_Debye	5.71753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.475
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	186.56
PM7_COSMO_Volue_cubic_ang	186.2
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	10.475
PM7_Energy_Gap_ev	9.352
PM7_Global_Hardness_ev	4.676
PM7_Global_Softness_ev	0.21385799828913601
PM7_Chemical_Potential_ev	-5.799
PM7_Electronigativity_ev	5.799
PM7_Back_Donation_Energy_ev	-1.169
PM7_Electrophilicity_ev	3.59585126176219
OPENEYE_Name	3-carbamoylbenzoic acid
SMILES	c1cc(cc(c1)C(=O)O)C(=O)N
Canonical_SMILES	NC(=O)c1cccc(c1)C(=O)O
InChI	1/C8H7NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/f/h11H,9H2
InChI_3D	1S/C8H7NO3/c9-7(10)5-2-1-3-6(4-5)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:(11,12)/F:1,2,3,4,5,6,7,8,9,10,12,11/rA:19nCCCCCCCCNOOOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;d7;d8;s8;s1;s2;s3;s4;s9;s9;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;1.7313,-1.0038,0;2.5995,.495,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.164,-1.2544,0;-.866,4.0104,0;
Duplicates	ChEBI50737
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50737.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50737.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50737.sdf