CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20697 (7261)

Formula C₁₀H₉NO₂

MW 175.19

InChIKey YFHXZMIBCZEDPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

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 0.69

logP 2.4144

PSA 66.48

MR 52.3984

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.8134

PM7_Total_Energy_ev -2126.10587

PM7_Electronic_Energy_ev -11403.88784

PM7_Dipole_Debye 4.11113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.949

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 197.06

PM7_COSMO_Volue_cubic_ang 202.38

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 7.949

PM7_Energy_Gap_ev 7.165

PM7_Global_Hardness_ev 3.5825

PM7_Global_Softness_ev 0.2791346824842987

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -0.895625

PM7_Electrophilicity_ev 2.6610359036985347

OPENEYE_Name 6-aminonaphthalene-1,2-diol

SMILES c1cc(cc2c1c(c(cc2)O)O)N

Canonical_SMILES Nc1ccc2c(c1)ccc(c2O)O

InChI 1/C10H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5,12-13H,11H2

InChI_3D 1S/C10H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5,12-13H,11H2

AuxInfo 1/0/N:2,3,1,4,5,6,8,7,9,10,11,12,13/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:;d1;d2;;s2s5;s1d6;s3d5;s4;s7d9;s8;s9;s10;s1;s2;s3;s4;s5;s11;s11;s12;s13;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;2.6012,1.5124,0;-.8653,-.5012,0;4.3394,1.5081,0;2.5985,2.5124,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;-.8646,-1.0012,0;-1.2987,-.2518,0;4.3393,2.0081,0;2.1648,2.7612,0;

Duplicates ChEBI20697

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20697.sdf

Formula	C₁₀H₉NO₂
MW	175.19
InChIKey	YFHXZMIBCZEDPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
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	0.69
logP	2.4144
PSA	66.48
MR	52.3984
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.8134
PM7_Total_Energy_ev	-2126.10587
PM7_Electronic_Energy_ev	-11403.88784
PM7_Dipole_Debye	4.11113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.949
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	197.06
PM7_COSMO_Volue_cubic_ang	202.38
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	7.949
PM7_Energy_Gap_ev	7.165
PM7_Global_Hardness_ev	3.5825
PM7_Global_Softness_ev	0.2791346824842987
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-0.895625
PM7_Electrophilicity_ev	2.6610359036985347
OPENEYE_Name	6-aminonaphthalene-1,2-diol
SMILES	c1cc(cc2c1c(c(cc2)O)O)N
Canonical_SMILES	Nc1ccc2c(c1)ccc(c2O)O
InChI	1/C10H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5,12-13H,11H2
InChI_3D	1S/C10H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5,12-13H,11H2
AuxInfo	1/0/N:2,3,1,4,5,6,8,7,9,10,11,12,13/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:;d1;d2;;s2s5;s1d6;s3d5;s4;s7d9;s8;s9;s10;s1;s2;s3;s4;s5;s11;s11;s12;s13;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;2.6012,1.5124,0;-.8653,-.5012,0;4.3394,1.5081,0;2.5985,2.5124,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;-.8646,-1.0012,0;-1.2987,-.2518,0;4.3393,2.0081,0;2.1648,2.7612,0;
Duplicates	ChEBI20697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20697.sdf