CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01754 (1986)

Formula C₁₀H₉NO₃

MW 191.19

InChIKey BDLJEQMXDNMETQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.9497

PSA 62.46

MR 53.516

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.96653

PM7_Total_Energy_ev -2421.60926

PM7_Electronic_Energy_ev -13456.84454

PM7_Dipole_Debye 3.65126

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 202.73

PM7_COSMO_Volue_cubic_ang 211.86

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.980793705433981

OPENEYE_Name 3,4-dihydroxy-1-methyl-quinolin-2-one

SMILES c1ccc2c(c1)c(c(c(=O)n2C)O)O

Canonical_SMILES Oc1c(O)c2ccccc2n(c1=O)C

InChI 1/C10H9NO3/c1-11-7-5-3-2-4-6(7)8(12)9(13)10(11)14/h2-5,12-13H,1H3

InChI_3D 1S/C10H9NO3/c1-11-7-5-3-2-4-6(7)8(12)9(13)10(11)14/h2-5,12-13H,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,6,7,8,9,11,13,14,12/rA:23nCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;;s6s9s10;d9;s7;s8;s1;s2;s3;s4;s10;s10;s10;s13;s14;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6154,2.5125,0;2.6125,1.5125,0;4.3535,1.4968,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;3.0299,-1.7577,0;4.7781,-.2646,0;

Duplicates DB01754

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01754.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01754.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01754.sdf

Formula	C₁₀H₉NO₃
MW	191.19
InChIKey	BDLJEQMXDNMETQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.9497
PSA	62.46
MR	53.516
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.96653
PM7_Total_Energy_ev	-2421.60926
PM7_Electronic_Energy_ev	-13456.84454
PM7_Dipole_Debye	3.65126
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	202.73
PM7_COSMO_Volue_cubic_ang	211.86
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.980793705433981
OPENEYE_Name	3,4-dihydroxy-1-methyl-quinolin-2-one
SMILES	c1ccc2c(c1)c(c(c(=O)n2C)O)O
Canonical_SMILES	Oc1c(O)c2ccccc2n(c1=O)C
InChI	1/C10H9NO3/c1-11-7-5-3-2-4-6(7)8(12)9(13)10(11)14/h2-5,12-13H,1H3
InChI_3D	1S/C10H9NO3/c1-11-7-5-3-2-4-6(7)8(12)9(13)10(11)14/h2-5,12-13H,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,6,7,8,9,11,13,14,12/rA:23nCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;;s6s9s10;d9;s7;s8;s1;s2;s3;s4;s10;s10;s10;s13;s14;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6154,2.5125,0;2.6125,1.5125,0;4.3535,1.4968,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;3.0299,-1.7577,0;4.7781,-.2646,0;
Duplicates	DB01754
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01754.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01754.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01754.sdf