CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42416 (13124)

Formula C₇H₇NO

MW 121.14

InChIKey DYDNPESBYVVLBO-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.9638

PSA 29.1

MR 36.3367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.46506

PM7_Total_Energy_ev -1435.57439

PM7_Electronic_Energy_ev -6396.99801

PM7_Dipole_Debye 3.55073

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 155.9

PM7_COSMO_Volue_cubic_ang 149.68

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 8.978

PM7_Global_Hardness_ev 4.489

PM7_Global_Softness_ev 0.2227667631989307

PM7_Chemical_Potential_ev -4.575

PM7_Electronigativity_ev 4.575

PM7_Back_Donation_Energy_ev -1.12225

PM7_Electrophilicity_ev 2.3313237914903095

OPENEYE_Name ~{N}-phenylformamide

SMILES c1ccc(cc1)NC=O

Canonical_SMILES O=CNc1ccccc1

InChI 1/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)/f/h8H

InChI_3D 1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9/E:(2,3)(4,5)/F:m/E:m/rA:16nCCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;s1;s2;s3;s4;s5;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;0,3.0104,0;1.7321,3.0104,0;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;-.433,3.2604,0;

Duplicates ChEBI42416

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42416.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42416.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42416.sdf

Formula	C₇H₇NO
MW	121.14
InChIKey	DYDNPESBYVVLBO-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.9638
PSA	29.1
MR	36.3367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.46506
PM7_Total_Energy_ev	-1435.57439
PM7_Electronic_Energy_ev	-6396.99801
PM7_Dipole_Debye	3.55073
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	155.9
PM7_COSMO_Volue_cubic_ang	149.68
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	8.978
PM7_Global_Hardness_ev	4.489
PM7_Global_Softness_ev	0.2227667631989307
PM7_Chemical_Potential_ev	-4.575
PM7_Electronigativity_ev	4.575
PM7_Back_Donation_Energy_ev	-1.12225
PM7_Electrophilicity_ev	2.3313237914903095
OPENEYE_Name	~{N}-phenylformamide
SMILES	c1ccc(cc1)NC=O
Canonical_SMILES	O=CNc1ccccc1
InChI	1/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)/f/h8H
InChI_3D	1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9/E:(2,3)(4,5)/F:m/E:m/rA:16nCCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;s1;s2;s3;s4;s5;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;0,3.0104,0;1.7321,3.0104,0;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;-.433,3.2604,0;
Duplicates	ChEBI42416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42416.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42416.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42416.sdf