CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193638 (106951)

Formula C₇H₈N₂O

MW 136.15

InChIKey PXBFMLJZNCDSMP-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 1.6492

PSA 69.11

MR 38.9413

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.15348

PM7_Total_Energy_ev -1635.80279

PM7_Electronic_Energy_ev -7888.30533

PM7_Dipole_Debye 4.49701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 164.81

PM7_COSMO_Volue_cubic_ang 162.4

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 2.47511866759195

OPENEYE_Name 2-aminobenzamide

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

Canonical_SMILES NC(=O)c1ccccc1N

InChI 1/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)/f/h9H2

InChI_3D 1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/F:m/rA:18nCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;d7;s1;s2;s3;s4;s8;s8;s9;s9;/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;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;2.5981,.9976,0;3.0333,1.7463,0;

Duplicates ChEBI193638

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193638.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193638.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193638.sdf

Formula	C₇H₈N₂O
MW	136.15
InChIKey	PXBFMLJZNCDSMP-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	1.6492
PSA	69.11
MR	38.9413
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.15348
PM7_Total_Energy_ev	-1635.80279
PM7_Electronic_Energy_ev	-7888.30533
PM7_Dipole_Debye	4.49701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	164.81
PM7_COSMO_Volue_cubic_ang	162.4
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	2.47511866759195
OPENEYE_Name	2-aminobenzamide
SMILES	c1ccc(c(c1)C(=O)N)N
Canonical_SMILES	NC(=O)c1ccccc1N
InChI	1/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)/f/h9H2
InChI_3D	1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/F:m/rA:18nCCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;d7;s1;s2;s3;s4;s8;s8;s9;s9;/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;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;2.5981,.9976,0;3.0333,1.7463,0;
Duplicates	ChEBI193638
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193638.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193638.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193638.sdf