CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17136_t0 (6166)

Formula C₁₀H₆O₄

MW 190.16

InChIKey VYGYXAIGQZWAQC-UHFFFAOYNA-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 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 1.2131

PSA 74.6

MR 47.8378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.68034

PM7_Total_Energy_ev -2489.67966

PM7_Electronic_Energy_ev -12961.70549

PM7_Dipole_Debye 1.85296

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.966

PM7_LUMO_Energy_ev -2.213

PM7_COSMO_Area_square_ang 192.49

PM7_COSMO_Volue_cubic_ang 199.22

PM7_Electron_Affinity_ev 2.213

PM7_Ionization_Energy_ev 9.966

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -6.0895

PM7_Electronigativity_ev 6.0895

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 4.782924061653554

OPENEYE_Name 2,8-dihydroxynaphthalene-1,4-dione

SMILES c1cc2c(c(c1)O)C(=O)C(=CC2=O)O

Canonical_SMILES O=C1C=C(O)C(=O)c2c1cccc2O

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

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

AuxInfo 1/0/N:1,2,3,7,4,6,8,10,5,9,13,11,14,12/rA:20nCCCCCCCCCCOOOOHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4s7;s5;d7s9;d8;d9;s6;s10;s1;s2;s3;s7;s13;s14;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8679,2.5135,0;4.3394,1.5081,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;3.9078,-.2479,0;.4349,2.7635,0;4.3393,2.0081,0;

Duplicates ChEBI17136_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17136_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17136_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17136_t0.sdf

Formula	C₁₀H₆O₄
MW	190.16
InChIKey	VYGYXAIGQZWAQC-UHFFFAOYNA-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	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	1.2131
PSA	74.6
MR	47.8378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.68034
PM7_Total_Energy_ev	-2489.67966
PM7_Electronic_Energy_ev	-12961.70549
PM7_Dipole_Debye	1.85296
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.966
PM7_LUMO_Energy_ev	-2.213
PM7_COSMO_Area_square_ang	192.49
PM7_COSMO_Volue_cubic_ang	199.22
PM7_Electron_Affinity_ev	2.213
PM7_Ionization_Energy_ev	9.966
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-6.0895
PM7_Electronigativity_ev	6.0895
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	4.782924061653554
OPENEYE_Name	2,8-dihydroxynaphthalene-1,4-dione
SMILES	c1cc2c(c(c1)O)C(=O)C(=CC2=O)O
Canonical_SMILES	O=C1C=C(O)C(=O)c2c1cccc2O
InChI	1/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H
InChI_3D	1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H
AuxInfo	1/0/N:1,2,3,7,4,6,8,10,5,9,13,11,14,12/rA:20nCCCCCCCCCCOOOOHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4s7;s5;d7s9;d8;d9;s6;s10;s1;s2;s3;s7;s13;s14;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8679,2.5135,0;4.3394,1.5081,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;3.9078,-.2479,0;.4349,2.7635,0;4.3393,2.0081,0;
Duplicates	ChEBI17136_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17136_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17136_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17136_t0.sdf