CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI13769 (4860)

Formula C₆H₇NO₂

MW 125.13

InChIKey SBXKRBZKPQBLOD-UHFFFAOYNA-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 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.58

logP 1.2612

PSA 66.48

MR 34.8924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.77456

PM7_Total_Energy_ev -1608.20625

PM7_Electronic_Energy_ev -7049.3836

PM7_Dipole_Debye 1.91401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.192

PM7_LUMO_Energy_ev 0.032

PM7_COSMO_Area_square_ang 151.07

PM7_COSMO_Volue_cubic_ang 144.67

PM7_Electron_Affinity_ev -0.032

PM7_Ionization_Energy_ev 8.192

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.08

PM7_Electronigativity_ev 4.08

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.024124513618677

OPENEYE_Name 2-aminobenzene-1,4-diol

SMILES c1cc(c(cc1O)N)O

Canonical_SMILES Oc1ccc(c(c1)N)O

InChI 1/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2

InChI_3D 1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9/rA:16nCCCCCCNOOHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s6;s1;s2;s3;s7;s7;s8;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;2.1673,1.7489,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI13769

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13769.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13769.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13769.sdf

Formula	C₆H₇NO₂
MW	125.13
InChIKey	SBXKRBZKPQBLOD-UHFFFAOYNA-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	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.58
logP	1.2612
PSA	66.48
MR	34.8924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.77456
PM7_Total_Energy_ev	-1608.20625
PM7_Electronic_Energy_ev	-7049.3836
PM7_Dipole_Debye	1.91401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.192
PM7_LUMO_Energy_ev	0.032
PM7_COSMO_Area_square_ang	151.07
PM7_COSMO_Volue_cubic_ang	144.67
PM7_Electron_Affinity_ev	-0.032
PM7_Ionization_Energy_ev	8.192
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.08
PM7_Electronigativity_ev	4.08
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.024124513618677
OPENEYE_Name	2-aminobenzene-1,4-diol
SMILES	c1cc(c(cc1O)N)O
Canonical_SMILES	Oc1ccc(c(c1)N)O
InChI	1/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2
InChI_3D	1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9/rA:16nCCCCCCNOOHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;s6;s1;s2;s3;s7;s7;s8;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;2.1673,1.7489,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI13769
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13769.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13769.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13769.sdf