CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06952 (6284)

Formula C₁₀H₈O₄

MW 192.17

InChIKey LGYIZQLNYONEFJ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 0.8654

PSA 66.76

MR 48.6896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.19399

PM7_Total_Energy_ev -2516.77696

PM7_Electronic_Energy_ev -13631.56095

PM7_Dipole_Debye 2.85594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 202.96

PM7_COSMO_Volue_cubic_ang 211.94

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 2.9781960668864813

OPENEYE_Name (2~{S})-2-hydroxychromene-2-carboxylic acid

SMILES c1ccc2c(c1)C=CC(O2)(C(=O)O)O

Canonical_SMILES OC(=O)[C@]1(O)C=Cc2c(O1)cccc2

InChI 1/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/f/h11H

InChI_3D 1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,11,13,14,12/E:(11,12)/F:1,2,3,4,7,8,5,6,9,10,13,11,14,12/rA:22cCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;s8s9;d9;s6s10;s9;s10;s1;s2;s3;s4;s7;s8;s13;s14;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;4.0803,2.6462,0;3.4774,1.0034,0;5.0656,2.8173,0;2.6052,1.5109,0;3.4396,3.414,0;4.4619,.8278,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.6119,3.8834,0;4.784,1.2102,0;

Duplicates DB06952

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06952.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06952.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06952.sdf

Formula	C₁₀H₈O₄
MW	192.17
InChIKey	LGYIZQLNYONEFJ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	0.8654
PSA	66.76
MR	48.6896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.19399
PM7_Total_Energy_ev	-2516.77696
PM7_Electronic_Energy_ev	-13631.56095
PM7_Dipole_Debye	2.85594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	202.96
PM7_COSMO_Volue_cubic_ang	211.94
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	2.9781960668864813
OPENEYE_Name	(2~{S})-2-hydroxychromene-2-carboxylic acid
SMILES	c1ccc2c(c1)C=CC(O2)(C(=O)O)O
Canonical_SMILES	OC(=O)[C@]1(O)C=Cc2c(O1)cccc2
InChI	1/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/f/h11H
InChI_3D	1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,11,13,14,12/E:(11,12)/F:1,2,3,4,7,8,5,6,9,10,13,11,14,12/rA:22cCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;s8s9;d9;s6s10;s9;s10;s1;s2;s3;s4;s7;s8;s13;s14;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;4.0803,2.6462,0;3.4774,1.0034,0;5.0656,2.8173,0;2.6052,1.5109,0;3.4396,3.414,0;4.4619,.8278,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.6119,3.8834,0;4.784,1.2102,0;
Duplicates	DB06952
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06952.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06952.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06952.sdf