CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07118 (6484)

Formula C₁₀H₈O₃

MW 176.17

InChIKey HSHNITRMYYLLCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.807

PSA 50.44

MR 49.473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.65954

PM7_Total_Energy_ev -2221.80008

PM7_Electronic_Energy_ev -11510.05575

PM7_Dipole_Debye 6.89903

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 195.86

PM7_COSMO_Volue_cubic_ang 199.53

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -5.2645

PM7_Electronigativity_ev 5.2645

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 3.251784612225742

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

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

Canonical_SMILES Oc1ccc2c(c1)oc(=O)cc2C

InChI 1/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3

InChI_3D 1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3

AuxInfo 1/0/N:10,2,1,7,3,8,6,4,5,9,13,11,12/rA:21nCCCCCCCCCCOOOHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;s8;d9;s5s9;s6;s1;s2;s3;s7;s10;s10;s10;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.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;

Duplicates DB07118

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07118.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07118.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07118.sdf

Formula	C₁₀H₈O₃
MW	176.17
InChIKey	HSHNITRMYYLLCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.807
PSA	50.44
MR	49.473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.65954
PM7_Total_Energy_ev	-2221.80008
PM7_Electronic_Energy_ev	-11510.05575
PM7_Dipole_Debye	6.89903
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	195.86
PM7_COSMO_Volue_cubic_ang	199.53
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-5.2645
PM7_Electronigativity_ev	5.2645
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	3.251784612225742
OPENEYE_Name	7-hydroxy-4-methyl-chromen-2-one
SMILES	c1cc(cc2c1c(cc(=O)o2)C)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)cc2C
InChI	1/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
InChI_3D	1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
AuxInfo	1/0/N:10,2,1,7,3,8,6,4,5,9,13,11,12/rA:21nCCCCCCCCCCOOOHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;s8;d9;s5s9;s6;s1;s2;s3;s7;s10;s10;s10;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;.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;
Duplicates	DB07118
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07118.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07118.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07118.sdf