CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183272 (98096)

Formula C₁₄H₂₀O₂

MW 220.31

InChIKey ZZYASVWWDLJXIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 2

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 3.14

logP 3.0832

PSA 34.14

MR 66.23

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.18455

PM7_Total_Energy_ev -2580.01764

PM7_Electronic_Energy_ev -17560.42592

PM7_Dipole_Debye 0.00062

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.097

PM7_LUMO_Energy_ev -1.671

PM7_COSMO_Area_square_ang 261.27

PM7_COSMO_Volue_cubic_ang 297.3

PM7_Electron_Affinity_ev 1.671

PM7_Ionization_Energy_ev 10.097

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -5.884

PM7_Electronigativity_ev 5.884

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 4.108883930690719

OPENEYE_Name 2,5-di~{tert}-butyl-1,4-benzoquinone

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

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

InChI 1/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3

InChI_3D 1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3

AuxInfo 1/0/N:7,8,9,10,11,12,1,2,3,4,6,5,13,14,16,15/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:36nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;;;;;s3s7s8s9;s4s10s11s12;d5;d6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-1.8882,3.2407,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.4544,2.992,0;-2.3219,3.4894,0;-1.6395,3.6745,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.0044,3.3044,0;-3.5018,2.4369,0;-3.6869,3.1194,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;

Duplicates ChEBI183272

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183272.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183272.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183272.sdf

Formula	C₁₄H₂₀O₂
MW	220.31
InChIKey	ZZYASVWWDLJXIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	2
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	3.14
logP	3.0832
PSA	34.14
MR	66.23
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.18455
PM7_Total_Energy_ev	-2580.01764
PM7_Electronic_Energy_ev	-17560.42592
PM7_Dipole_Debye	0.00062
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.097
PM7_LUMO_Energy_ev	-1.671
PM7_COSMO_Area_square_ang	261.27
PM7_COSMO_Volue_cubic_ang	297.3
PM7_Electron_Affinity_ev	1.671
PM7_Ionization_Energy_ev	10.097
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-5.884
PM7_Electronigativity_ev	5.884
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	4.108883930690719
OPENEYE_Name	2,5-di~{tert}-butyl-1,4-benzoquinone
SMILES	C1=C(C(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C
Canonical_SMILES	CC(C1=CC(=O)C(=CC1=O)C(C)(C)C)(C)C
InChI	1/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3
InChI_3D	1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3
AuxInfo	1/0/N:7,8,9,10,11,12,1,2,3,4,6,5,13,14,16,15/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:36nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;;;;;s3s7s8s9;s4s10s11s12;d5;d6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-1.8882,3.2407,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.4544,2.992,0;-2.3219,3.4894,0;-1.6395,3.6745,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.0044,3.3044,0;-3.5018,2.4369,0;-3.6869,3.1194,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;
Duplicates	ChEBI183272
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183272.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183272.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183272.sdf