CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16447 (13033)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey KEQHJBNSCLWCAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 1

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 1.38

logP 1.6669

PSA 34.14

MR 47.522

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.31129

PM7_Total_Energy_ev -1980.33121

PM7_Electronic_Energy_ev -10710.25955

PM7_Dipole_Debye 0.21772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.304

PM7_LUMO_Energy_ev -1.792

PM7_COSMO_Area_square_ang 202.89

PM7_COSMO_Volue_cubic_ang 211.08

PM7_Electron_Affinity_ev 1.792

PM7_Ionization_Energy_ev 10.304

PM7_Energy_Gap_ev 8.512

PM7_Global_Hardness_ev 4.256

PM7_Global_Softness_ev 0.2349624060150376

PM7_Chemical_Potential_ev -6.048

PM7_Electronigativity_ev 6.048

PM7_Back_Donation_Energy_ev -1.064

PM7_Electrophilicity_ev 4.2972631578947365

OPENEYE_Name 2-isopropyl-5-methyl-1,4-benzoquinone

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

Canonical_SMILES CC(C1=CC(=O)C(=CC1=O)C)C

InChI 1/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

InChI_3D 1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

AuxInfo 1/0/N:8,9,7,1,2,10,3,4,5,6,11,12/E:(1,2)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;d2;s2s3;s1s4;s3;;;s4s8s9;d5;d6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;2.3818,-.3797,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-1.735,2.0001,0;0,-1,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-1.7987,.8839,0;-2.4812,.6989,0;-2.1687,2.2489,0;

Duplicates DB16447

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16447.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16447.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16447.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	KEQHJBNSCLWCAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	1
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	1.38
logP	1.6669
PSA	34.14
MR	47.522
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.31129
PM7_Total_Energy_ev	-1980.33121
PM7_Electronic_Energy_ev	-10710.25955
PM7_Dipole_Debye	0.21772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.304
PM7_LUMO_Energy_ev	-1.792
PM7_COSMO_Area_square_ang	202.89
PM7_COSMO_Volue_cubic_ang	211.08
PM7_Electron_Affinity_ev	1.792
PM7_Ionization_Energy_ev	10.304
PM7_Energy_Gap_ev	8.512
PM7_Global_Hardness_ev	4.256
PM7_Global_Softness_ev	0.2349624060150376
PM7_Chemical_Potential_ev	-6.048
PM7_Electronigativity_ev	6.048
PM7_Back_Donation_Energy_ev	-1.064
PM7_Electrophilicity_ev	4.2972631578947365
OPENEYE_Name	2-isopropyl-5-methyl-1,4-benzoquinone
SMILES	C1=C(C(=O)C=C(C1=O)C(C)C)C
Canonical_SMILES	CC(C1=CC(=O)C(=CC1=O)C)C
InChI	1/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
InChI_3D	1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
AuxInfo	1/0/N:8,9,7,1,2,10,3,4,5,6,11,12/E:(1,2)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;d2;s2s3;s1s4;s3;;;s4s8s9;d5;d6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;0,2.0104,0;2.3818,-.3797,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-1.735,2.0001,0;0,-1,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-1.7987,.8839,0;-2.4812,.6989,0;-2.1687,2.2489,0;
Duplicates	DB16447
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16447.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16447.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16447.sdf