CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8773 (3925)

Formula C₁₁H₈O₃

MW 188.18

InChIKey OZUSCVSONBBWOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 1.6358

PSA 54.37

MR 51.232

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.99177

PM7_Total_Energy_ev -2344.47824

PM7_Electronic_Energy_ev -12700.83598

PM7_Dipole_Debye 1.38609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.716

PM7_LUMO_Energy_ev -2.014

PM7_COSMO_Area_square_ang 203.04

PM7_COSMO_Volue_cubic_ang 210.32

PM7_Electron_Affinity_ev 2.014

PM7_Ionization_Energy_ev 9.716

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -5.865

PM7_Electronigativity_ev 5.865

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 4.466141911191898

OPENEYE_Name 5-hydroxy-7-methyl-naphthalene-1,4-dione

SMILES c1c2c(c(cc1C)O)C(=O)C=CC2=O

Canonical_SMILES Cc1cc(O)c2c(c1)C(=O)C=CC2=O

InChI 1/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3

InChI_3D 1S/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3

AuxInfo 1/0/N:11,7,8,1,2,5,3,9,10,6,4,12,13,14/rA:22nCCCCCCCCCCCOOOHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;d7;s3s7;s4s8;s5;d9;d10;s6;s1;s2;s7;s8;s11;s11;s11;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;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8679,2.5135,0;.8677,-.9978,0;-.4337,1.2544,0;3.9078,-.2479,0;3.9064,1.258,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;.4349,2.7635,0;

Duplicates ChEBI8773

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8773.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8773.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8773.sdf

Formula	C₁₁H₈O₃
MW	188.18
InChIKey	OZUSCVSONBBWOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	1.6358
PSA	54.37
MR	51.232
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.99177
PM7_Total_Energy_ev	-2344.47824
PM7_Electronic_Energy_ev	-12700.83598
PM7_Dipole_Debye	1.38609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.716
PM7_LUMO_Energy_ev	-2.014
PM7_COSMO_Area_square_ang	203.04
PM7_COSMO_Volue_cubic_ang	210.32
PM7_Electron_Affinity_ev	2.014
PM7_Ionization_Energy_ev	9.716
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-5.865
PM7_Electronigativity_ev	5.865
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	4.466141911191898
OPENEYE_Name	5-hydroxy-7-methyl-naphthalene-1,4-dione
SMILES	c1c2c(c(cc1C)O)C(=O)C=CC2=O
Canonical_SMILES	Cc1cc(O)c2c(c1)C(=O)C=CC2=O
InChI	1/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3
InChI_3D	1S/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3
AuxInfo	1/0/N:11,7,8,1,2,5,3,9,10,6,4,12,13,14/rA:22nCCCCCCCCCCCOOOHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;d7;s3s7;s4s8;s5;d9;d10;s6;s1;s2;s7;s8;s11;s11;s11;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;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8679,2.5135,0;.8677,-.9978,0;-.4337,1.2544,0;3.9078,-.2479,0;3.9064,1.258,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;.4349,2.7635,0;
Duplicates	ChEBI8773
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8773.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8773.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8773.sdf