CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50736 (14521)

Formula C₈H₇NO₃

MW 165.15

InChIKey CYMRPDYINXWJFU-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 -102.45019

PM7_Total_Energy_ev -2149.54082

PM7_Electronic_Energy_ev -10638.27867

PM7_Dipole_Debye 4.76922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.313

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 182.12

PM7_COSMO_Volue_cubic_ang 184.63

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 10.313

PM7_Energy_Gap_ev 9.224

PM7_Global_Hardness_ev 4.612

PM7_Global_Softness_ev 0.2168256721595837

PM7_Chemical_Potential_ev -5.701

PM7_Electronigativity_ev 5.701

PM7_Back_Donation_Energy_ev -1.153

PM7_Electrophilicity_ev 3.523569058976583

OPENEYE_Name 2-carbamoylbenzoic acid

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

Canonical_SMILES OC(=O)c1ccccc1C(=O)N

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

InChI_3D 1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(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;s2;d3;d4s5;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;1.735,2.0001,0;0,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5981,.9976,0;3.0333,1.7463,0;-.866,4.0104,0;

Duplicates ChEBI50736

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50736.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50736.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50736.sdf

Formula	C₈H₇NO₃
MW	165.15
InChIKey	CYMRPDYINXWJFU-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	-102.45019
PM7_Total_Energy_ev	-2149.54082
PM7_Electronic_Energy_ev	-10638.27867
PM7_Dipole_Debye	4.76922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.313
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	182.12
PM7_COSMO_Volue_cubic_ang	184.63
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	10.313
PM7_Energy_Gap_ev	9.224
PM7_Global_Hardness_ev	4.612
PM7_Global_Softness_ev	0.2168256721595837
PM7_Chemical_Potential_ev	-5.701
PM7_Electronigativity_ev	5.701
PM7_Back_Donation_Energy_ev	-1.153
PM7_Electrophilicity_ev	3.523569058976583
OPENEYE_Name	2-carbamoylbenzoic acid
SMILES	c1ccc(c(c1)C(=O)N)C(=O)O
Canonical_SMILES	OC(=O)c1ccccc1C(=O)N
InChI	1/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/f/h11H,9H2
InChI_3D	1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(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;s2;d3;d4s5;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;1.735,2.0001,0;0,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.5981,.9976,0;3.0333,1.7463,0;-.866,4.0104,0;
Duplicates	ChEBI50736
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50736.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50736.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50736.sdf