CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46691 (13668)

Formula C₇H₆O₄

MW 154.12

InChIKey DUPLFIFGNDSGBB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

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 -0.92

logP 0.4121

PSA 74.6

MR 36.2446

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.33049

PM7_Total_Energy_ev -2120.78026

PM7_Electronic_Energy_ev -9673.47717

PM7_Dipole_Debye 3.39877

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.603

PM7_LUMO_Energy_ev -2.231

PM7_COSMO_Area_square_ang 169.18

PM7_COSMO_Volue_cubic_ang 167.13

PM7_Electron_Affinity_ev 2.231

PM7_Ionization_Energy_ev 9.603

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -5.917

PM7_Electronigativity_ev 5.917

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 4.749171052631579

OPENEYE_Name 2,3-dihydroxy-5-methyl-1,4-benzoquinone

SMILES C1=C(C(=O)C(=C(C1=O)O)O)C

Canonical_SMILES O=C1C=C(C)C(=O)C(=C1O)O

InChI 1/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3

InChI_3D 1S/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3

AuxInfo 1/0/N:7,1,2,5,6,3,4,8,9,10,11/rA:17nCCCCCCCOOOOHHHHHH/rB:d1;;d3;s1s3;s2s4;s2;d5;d6;s3;s4;s1;s7;s7;s7;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;1.735,2.0001,0;-1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;2.1662,.2456,0;1.7365,2.5001,0;

Duplicates ChEBI46691

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46691.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46691.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46691.sdf

Formula	C₇H₆O₄
MW	154.12
InChIKey	DUPLFIFGNDSGBB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
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	-0.92
logP	0.4121
PSA	74.6
MR	36.2446
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.33049
PM7_Total_Energy_ev	-2120.78026
PM7_Electronic_Energy_ev	-9673.47717
PM7_Dipole_Debye	3.39877
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.603
PM7_LUMO_Energy_ev	-2.231
PM7_COSMO_Area_square_ang	169.18
PM7_COSMO_Volue_cubic_ang	167.13
PM7_Electron_Affinity_ev	2.231
PM7_Ionization_Energy_ev	9.603
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-5.917
PM7_Electronigativity_ev	5.917
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	4.749171052631579
OPENEYE_Name	2,3-dihydroxy-5-methyl-1,4-benzoquinone
SMILES	C1=C(C(=O)C(=C(C1=O)O)O)C
Canonical_SMILES	O=C1C=C(C)C(=O)C(=C1O)O
InChI	1/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3
InChI_3D	1S/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3
AuxInfo	1/0/N:7,1,2,5,6,3,4,8,9,10,11/rA:17nCCCCCCCOOOOHHHHHH/rB:d1;;d3;s1s3;s2s4;s2;d5;d6;s3;s4;s1;s7;s7;s7;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;0,-1,0;0,3.0104,0;1.7328,-.0038,0;1.735,2.0001,0;-1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;2.1662,.2456,0;1.7365,2.5001,0;
Duplicates	ChEBI46691
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46691.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46691.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46691.sdf