CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08168 (7738)

Formula C₁₀H₉NO₂

MW 175.19

InChIKey GLNDAGDHSLMOKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.2648

PSA 56.23

MR 51.8544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.3677

PM7_Total_Energy_ev -2126.39554

PM7_Electronic_Energy_ev -11400.85885

PM7_Dipole_Debye 6.90152

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 200.04

PM7_COSMO_Volue_cubic_ang 204.47

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 2.7775424331616385

OPENEYE_Name 7-amino-4-methyl-chromen-2-one

SMILES c1cc(cc2c1c(cc(=O)o2)C)N

Canonical_SMILES Nc1ccc2c(c1)oc(=O)cc2C

InChI 1/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3

InChI_3D 1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3

AuxInfo 1/0/N:10,2,1,7,3,8,5,4,6,9,11,12,13/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;s7;s8;s5;d9;s6s9;s1;s2;s3;s7;s10;s10;s10;s11;s11;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5999,-1.5032,0;-.8675,1.5031,0;4.3446,1.5014,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.2998,1.2518,0;-.869,2.0031,0;

Duplicates DB08168

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08168.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08168.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08168.sdf

Formula	C₁₀H₉NO₂
MW	175.19
InChIKey	GLNDAGDHSLMOKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.2648
PSA	56.23
MR	51.8544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.3677
PM7_Total_Energy_ev	-2126.39554
PM7_Electronic_Energy_ev	-11400.85885
PM7_Dipole_Debye	6.90152
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	200.04
PM7_COSMO_Volue_cubic_ang	204.47
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	2.7775424331616385
OPENEYE_Name	7-amino-4-methyl-chromen-2-one
SMILES	c1cc(cc2c1c(cc(=O)o2)C)N
Canonical_SMILES	Nc1ccc2c(c1)oc(=O)cc2C
InChI	1/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
InChI_3D	1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
AuxInfo	1/0/N:10,2,1,7,3,8,5,4,6,9,11,12,13/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4d7;s7;s8;s5;d9;s6s9;s1;s2;s3;s7;s10;s10;s10;s11;s11;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5999,-1.5032,0;-.8675,1.5031,0;4.3446,1.5014,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.2998,1.2518,0;-.869,2.0031,0;
Duplicates	DB08168
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08168.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08168.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08168.sdf