CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28179 (8071)

Formula C₇H₇NO

MW 121.14

InChIKey KXDAEFPNCMNJSK-FSHFIPFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.4858

PSA 43.09

MR 34.5369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.26013

PM7_Total_Energy_ev -1435.87015

PM7_Electronic_Energy_ev -6421.44136

PM7_Dipole_Debye 3.9486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.11

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 155.08

PM7_COSMO_Volue_cubic_ang 149.14

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 10.11

PM7_Energy_Gap_ev 9.609

PM7_Global_Hardness_ev 4.8045

PM7_Global_Softness_ev 0.2081382037673015

PM7_Chemical_Potential_ev -5.3055

PM7_Electronigativity_ev 5.3055

PM7_Back_Donation_Energy_ev -1.201125

PM7_Electrophilicity_ev 2.929371448641898

OPENEYE_Name benzamide

SMILES c1ccc(cc1)C(=O)N

Canonical_SMILES NC(=O)c1ccccc1

InChI 1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)/f/h8H2

InChI_3D 1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)/F:m/E:m/rA:16nCCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s1;s2;s3;s4;s5;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;1.299,3.2604,0;

Duplicates ChEBI28179

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28179.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28179.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28179.sdf

Formula	C₇H₇NO
MW	121.14
InChIKey	KXDAEFPNCMNJSK-FSHFIPFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.4858
PSA	43.09
MR	34.5369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.26013
PM7_Total_Energy_ev	-1435.87015
PM7_Electronic_Energy_ev	-6421.44136
PM7_Dipole_Debye	3.9486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.11
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	155.08
PM7_COSMO_Volue_cubic_ang	149.14
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	10.11
PM7_Energy_Gap_ev	9.609
PM7_Global_Hardness_ev	4.8045
PM7_Global_Softness_ev	0.2081382037673015
PM7_Chemical_Potential_ev	-5.3055
PM7_Electronigativity_ev	5.3055
PM7_Back_Donation_Energy_ev	-1.201125
PM7_Electrophilicity_ev	2.929371448641898
OPENEYE_Name	benzamide
SMILES	c1ccc(cc1)C(=O)N
Canonical_SMILES	NC(=O)c1ccccc1
InChI	1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)/f/h8H2
InChI_3D	1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)/F:m/E:m/rA:16nCCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s1;s2;s3;s4;s5;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,4.0104,0;1.299,3.2604,0;
Duplicates	ChEBI28179
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28179.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28179.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28179.sdf