CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191154 (105019)

Formula C₈H₉NO

MW 135.17

InChIKey UHBGYFCCKRAEHA-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

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 1.01

logP 1.7942

PSA 43.09

MR 39.5029

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.16738

PM7_Total_Energy_ev -1586.03567

PM7_Electronic_Energy_ev -7646.55026

PM7_Dipole_Debye 4.30086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 173.87

PM7_COSMO_Volue_cubic_ang 171.04

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 9.411

PM7_Global_Hardness_ev 4.7055

PM7_Global_Softness_ev 0.21251726702794602

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -1.176375

PM7_Electrophilicity_ev 2.7459326585910104

OPENEYE_Name 4-methylbenzamide

SMILES c1cc(ccc1C(=O)N)C

Canonical_SMILES NC(=O)c1ccc(cc1)C

InChI 1/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)/f/h9H2

InChI_3D 1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)

AuxInfo 1/1/N:8,3,4,1,2,6,5,7,9,10/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCNOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;s1;s2;s3;s4;s8;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.299,-1.25,0;.866,-2,0;

Duplicates ChEBI191154

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191154.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191154.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191154.sdf

Formula	C₈H₉NO
MW	135.17
InChIKey	UHBGYFCCKRAEHA-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
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	1.01
logP	1.7942
PSA	43.09
MR	39.5029
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.16738
PM7_Total_Energy_ev	-1586.03567
PM7_Electronic_Energy_ev	-7646.55026
PM7_Dipole_Debye	4.30086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	173.87
PM7_COSMO_Volue_cubic_ang	171.04
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	9.411
PM7_Global_Hardness_ev	4.7055
PM7_Global_Softness_ev	0.21251726702794602
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-1.176375
PM7_Electrophilicity_ev	2.7459326585910104
OPENEYE_Name	4-methylbenzamide
SMILES	c1cc(ccc1C(=O)N)C
Canonical_SMILES	NC(=O)c1ccc(cc1)C
InChI	1/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)/f/h9H2
InChI_3D	1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)
AuxInfo	1/1/N:8,3,4,1,2,6,5,7,9,10/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCNOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;s1;s2;s3;s4;s8;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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.299,-1.25,0;.866,-2,0;
Duplicates	ChEBI191154
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191154.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191154.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191154.sdf