CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192605 (106161)

Formula C₁₀H₆O₄

MW 190.16

InChIKey ACMLKANOGIVEPB-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.4912

PSA 67.51

MR 49.4433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.50785

PM7_Total_Energy_ev -2489.86421

PM7_Electronic_Energy_ev -12766.35799

PM7_Dipole_Debye 5.15082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.053

PM7_LUMO_Energy_ev -1.69

PM7_COSMO_Area_square_ang 200.56

PM7_COSMO_Volue_cubic_ang 204.26

PM7_Electron_Affinity_ev 1.69

PM7_Ionization_Energy_ev 10.053

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -5.8715

PM7_Electronigativity_ev 5.8715

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 4.122266202319742

OPENEYE_Name 2-oxochromene-3-carboxylic acid

SMILES c1ccc2c(c1)cc(c(=O)o2)C(=O)O

Canonical_SMILES OC(=O)c1cc2ccccc2oc1=O

InChI 1/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)/f/h11H

InChI_3D 1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,7,5,8,6,10,9,12,14,11,13/E:(11,12)/F:1,2,3,4,7,5,8,6,10,9,14,12,11,13/rA:20nCCCCCCCCCCOOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;s8;d9;d10;s6s9;s10;s1;s2;s3;s4;s7;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;3.4774,1.0034,0;4.3408,-.5059,0;4.3446,1.5014,0;4.3381,-1.5059,0;2.6052,1.5109,0;5.2081,-.0082,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;5.6405,-.2594,0;

Duplicates ChEBI192605

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192605.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192605.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192605.sdf

Formula	C₁₀H₆O₄
MW	190.16
InChIKey	ACMLKANOGIVEPB-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.4912
PSA	67.51
MR	49.4433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.50785
PM7_Total_Energy_ev	-2489.86421
PM7_Electronic_Energy_ev	-12766.35799
PM7_Dipole_Debye	5.15082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.053
PM7_LUMO_Energy_ev	-1.69
PM7_COSMO_Area_square_ang	200.56
PM7_COSMO_Volue_cubic_ang	204.26
PM7_Electron_Affinity_ev	1.69
PM7_Ionization_Energy_ev	10.053
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-5.8715
PM7_Electronigativity_ev	5.8715
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	4.122266202319742
OPENEYE_Name	2-oxochromene-3-carboxylic acid
SMILES	c1ccc2c(c1)cc(c(=O)o2)C(=O)O
Canonical_SMILES	OC(=O)c1cc2ccccc2oc1=O
InChI	1/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)/f/h11H
InChI_3D	1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,7,5,8,6,10,9,12,14,11,13/E:(11,12)/F:1,2,3,4,7,5,8,6,10,9,14,12,11,13/rA:20nCCCCCCCCCCOOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;s8;d9;d10;s6s9;s10;s1;s2;s3;s4;s7;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;3.4774,1.0034,0;4.3408,-.5059,0;4.3446,1.5014,0;4.3381,-1.5059,0;2.6052,1.5109,0;5.2081,-.0082,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;5.6405,-.2594,0;
Duplicates	ChEBI192605
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192605.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192605.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192605.sdf