CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28924 (8490)

Formula C₆H₇NO

MW 109.13

InChIKey CWLKGDAVCFYWJK-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 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.5556

PSA 46.25

MR 32.8694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.96699

PM7_Total_Energy_ev -1312.98544

PM7_Electronic_Energy_ev -5617.24929

PM7_Dipole_Debye 3.21909

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev 0.302

PM7_COSMO_Area_square_ang 142.81

PM7_COSMO_Volue_cubic_ang 134.5

PM7_Electron_Affinity_ev -0.302

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -4.097

PM7_Electronigativity_ev 4.097

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 1.9078664469197546

OPENEYE_Name 3-aminophenol

SMILES c1cc(cc(c1)O)N

Canonical_SMILES Nc1cccc(c1)O

InChI 1/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

InChI_3D 1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:15nCCCCCCNOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;

Duplicates ChEBI28924

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28924.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28924.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28924.sdf

Formula	C₆H₇NO
MW	109.13
InChIKey	CWLKGDAVCFYWJK-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	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.5556
PSA	46.25
MR	32.8694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.96699
PM7_Total_Energy_ev	-1312.98544
PM7_Electronic_Energy_ev	-5617.24929
PM7_Dipole_Debye	3.21909
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	0.302
PM7_COSMO_Area_square_ang	142.81
PM7_COSMO_Volue_cubic_ang	134.5
PM7_Electron_Affinity_ev	-0.302
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-4.097
PM7_Electronigativity_ev	4.097
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	1.9078664469197546
OPENEYE_Name	3-aminophenol
SMILES	c1cc(cc(c1)O)N
Canonical_SMILES	Nc1cccc(c1)O
InChI	1/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2
InChI_3D	1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:15nCCCCCCNOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;
Duplicates	ChEBI28924
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28924.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28924.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28924.sdf