CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38978 (12579)

Formula C₁₀H₁₄

MW 134.22

InChIKey SQNZJJAZBFDUTD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 2.9202

PSA 0

MR 46.306

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.98032

PM7_Total_Energy_ev -1418.0537

PM7_Electronic_Energy_ev -7969.77987

PM7_Dipole_Debye 0.00236

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev 0.523

PM7_COSMO_Area_square_ang 191.15

PM7_COSMO_Volue_cubic_ang 195.14

PM7_Electron_Affinity_ev -0.523

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 9.286

PM7_Global_Hardness_ev 4.643

PM7_Global_Softness_ev 0.21537798836958863

PM7_Chemical_Potential_ev -4.12

PM7_Electronigativity_ev 4.12

PM7_Back_Donation_Energy_ev -1.16075

PM7_Electrophilicity_ev 1.8279560628903726

OPENEYE_Name 1,2,4,5-tetramethylbenzene

SMILES c1c(c(cc(c1C)C)C)C

Canonical_SMILES Cc1cc(C)c(cc1C)C

InChI 1/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3

InChI_3D 1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3

AuxInfo 1/0/N:7,9,8,10,1,2,3,5,4,6/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI38978

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38978.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38978.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38978.sdf

Formula	C₁₀H₁₄
MW	134.22
InChIKey	SQNZJJAZBFDUTD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	2.9202
PSA	0
MR	46.306
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.98032
PM7_Total_Energy_ev	-1418.0537
PM7_Electronic_Energy_ev	-7969.77987
PM7_Dipole_Debye	0.00236
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	0.523
PM7_COSMO_Area_square_ang	191.15
PM7_COSMO_Volue_cubic_ang	195.14
PM7_Electron_Affinity_ev	-0.523
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	9.286
PM7_Global_Hardness_ev	4.643
PM7_Global_Softness_ev	0.21537798836958863
PM7_Chemical_Potential_ev	-4.12
PM7_Electronigativity_ev	4.12
PM7_Back_Donation_Energy_ev	-1.16075
PM7_Electrophilicity_ev	1.8279560628903726
OPENEYE_Name	1,2,4,5-tetramethylbenzene
SMILES	c1c(c(cc(c1C)C)C)C
Canonical_SMILES	Cc1cc(C)c(cc1C)C
InChI	1/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3
InChI_3D	1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3
AuxInfo	1/0/N:7,9,8,10,1,2,3,5,4,6/E:(1,2,3,4)(5,6)(7,8,9,10)/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI38978
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38978.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38978.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38978.sdf