CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28902 (8481)

Formula C₆H₇NO

MW 109.13

InChIKey CKRZKMFTZCFYGB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.5607

PSA 32.26

MR 31.6702

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.72761

PM7_Total_Energy_ev -1311.09196

PM7_Electronic_Energy_ev -5589.19994

PM7_Dipole_Debye 1.04723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev 0.226

PM7_COSMO_Area_square_ang 144.44

PM7_COSMO_Volue_cubic_ang 135.93

PM7_Electron_Affinity_ev -0.226

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -4.0655

PM7_Electronigativity_ev 4.0655

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 1.92570083304206

OPENEYE_Name ~{N}-phenylhydroxylamine

SMILES c1ccc(cc1)NO

Canonical_SMILES ONc1ccccc1

InChI 1/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H

InChI_3D 1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(4,5)/rA:15nCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;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;0,3.0104,0;-.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;.433,3.2604,0;-.866,4.0104,0;

Duplicates ChEBI28902

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28902.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28902.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28902.sdf

Formula	C₆H₇NO
MW	109.13
InChIKey	CKRZKMFTZCFYGB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.5607
PSA	32.26
MR	31.6702
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.72761
PM7_Total_Energy_ev	-1311.09196
PM7_Electronic_Energy_ev	-5589.19994
PM7_Dipole_Debye	1.04723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	0.226
PM7_COSMO_Area_square_ang	144.44
PM7_COSMO_Volue_cubic_ang	135.93
PM7_Electron_Affinity_ev	-0.226
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-4.0655
PM7_Electronigativity_ev	4.0655
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	1.92570083304206
OPENEYE_Name	~{N}-phenylhydroxylamine
SMILES	c1ccc(cc1)NO
Canonical_SMILES	ONc1ccccc1
InChI	1/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H
InChI_3D	1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(4,5)/rA:15nCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;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;0,3.0104,0;-.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;.433,3.2604,0;-.866,4.0104,0;
Duplicates	ChEBI28902
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28902.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28902.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28902.sdf