CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182421 (97540)

Formula C₇H₈N₂O

MW 136.15

InChIKey QIKYZXDTTPVVAC-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 -0.06

logP 1.6492

PSA 69.11

MR 38.9413

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.72359

PM7_Total_Energy_ev -1635.86429

PM7_Electronic_Energy_ev -7713.50379

PM7_Dipole_Debye 5.42761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 168.77

PM7_COSMO_Volue_cubic_ang 164.71

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.656

PM7_Global_Hardness_ev 4.328

PM7_Global_Softness_ev 0.23105360443622922

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -1.082

PM7_Electrophilicity_ev 2.263109519408503

OPENEYE_Name 4-aminobenzamide

SMILES c1cc(ccc1C(=O)N)N

Canonical_SMILES Nc1ccc(cc1)C(=O)N

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)/F:m/E:m/rA:18nCCCCCCCNNOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;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;0,-1,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;1.299,-1.25,0;.866,-2,0;

Duplicates ChEBI182421

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182421.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182421.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182421.sdf

Formula	C₇H₈N₂O
MW	136.15
InChIKey	QIKYZXDTTPVVAC-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	-0.06
logP	1.6492
PSA	69.11
MR	38.9413
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.72359
PM7_Total_Energy_ev	-1635.86429
PM7_Electronic_Energy_ev	-7713.50379
PM7_Dipole_Debye	5.42761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	168.77
PM7_COSMO_Volue_cubic_ang	164.71
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.656
PM7_Global_Hardness_ev	4.328
PM7_Global_Softness_ev	0.23105360443622922
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-1.082
PM7_Electrophilicity_ev	2.263109519408503
OPENEYE_Name	4-aminobenzamide
SMILES	c1cc(ccc1C(=O)N)N
Canonical_SMILES	Nc1ccc(cc1)C(=O)N
InChI	1/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)/f/h9H2
InChI_3D	1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)/F:m/E:m/rA:18nCCCCCCCNNOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;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;0,-1,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;1.299,-1.25,0;.866,-2,0;
Duplicates	ChEBI182421
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182421.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182421.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182421.sdf