CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3595 (1393)

Formula C₁₂H₁₀O₂

MW 186.21

InChIKey YZACZIYTZCJVSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.3203

PSA 34.14

MR 54.016

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.50408

PM7_Total_Energy_ev -2199.11531

PM7_Electronic_Energy_ev -12376.45751

PM7_Dipole_Debye 1.89149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.048

PM7_LUMO_Energy_ev -1.676

PM7_COSMO_Area_square_ang 214.16

PM7_COSMO_Volue_cubic_ang 223.13

PM7_Electron_Affinity_ev 1.676

PM7_Ionization_Energy_ev 10.048

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -5.862

PM7_Electronigativity_ev 5.862

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 4.104520305781175

OPENEYE_Name 2,7-dimethylnaphthalene-1,4-dione

SMILES c1cc(cc2c1C(=O)C=C(C2=O)C)C

Canonical_SMILES Cc1ccc2c(c1)C(=O)C(=CC2=O)C

InChI 1/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3

InChI_3D 1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3

AuxInfo 1/0/N:11,12,2,1,3,7,6,10,4,5,8,9,13,14/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4s7;s5;d7s9;s6;s10;d8;d9;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8675,1.5032,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.9078,-.2479,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.3012,1.7519,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;

Duplicates ChEBI3595

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3595.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3595.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3595.sdf

Formula	C₁₂H₁₀O₂
MW	186.21
InChIKey	YZACZIYTZCJVSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.3203
PSA	34.14
MR	54.016
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.50408
PM7_Total_Energy_ev	-2199.11531
PM7_Electronic_Energy_ev	-12376.45751
PM7_Dipole_Debye	1.89149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.048
PM7_LUMO_Energy_ev	-1.676
PM7_COSMO_Area_square_ang	214.16
PM7_COSMO_Volue_cubic_ang	223.13
PM7_Electron_Affinity_ev	1.676
PM7_Ionization_Energy_ev	10.048
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-5.862
PM7_Electronigativity_ev	5.862
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	4.104520305781175
OPENEYE_Name	2,7-dimethylnaphthalene-1,4-dione
SMILES	c1cc(cc2c1C(=O)C=C(C2=O)C)C
Canonical_SMILES	Cc1ccc2c(c1)C(=O)C(=CC2=O)C
InChI	1/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3
InChI_3D	1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3
AuxInfo	1/0/N:11,12,2,1,3,7,6,10,4,5,8,9,13,14/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4s7;s5;d7s9;s6;s10;d8;d9;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8675,1.5032,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.9078,-.2479,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.3012,1.7519,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;
Duplicates	ChEBI3595
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3595.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3595.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3595.sdf