CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38997 (12585)

Formula C₁₀H₁₄

MW 134.22

InChIKey UOHMMEJUHBCKEE-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 -10.46287

PM7_Total_Energy_ev -1417.94052

PM7_Electronic_Energy_ev -8029.60387

PM7_Dipole_Debye 0.90202

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev 0.528

PM7_COSMO_Area_square_ang 187.67

PM7_COSMO_Volue_cubic_ang 192.77

PM7_Electron_Affinity_ev -0.528

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 9.393

PM7_Global_Hardness_ev 4.6965

PM7_Global_Softness_ev 0.21292451825827743

PM7_Chemical_Potential_ev -4.1685

PM7_Electronigativity_ev 4.1685

PM7_Back_Donation_Energy_ev -1.174125

PM7_Electrophilicity_ev 1.8499299744490578

OPENEYE_Name 1,2,3,4-tetramethylbenzene

SMILES c1cc(c(c(c1C)C)C)C

Canonical_SMILES Cc1c(C)ccc(c1C)C

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

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

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI38997

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38997.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38997.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38997.sdf

Formula	C₁₀H₁₄
MW	134.22
InChIKey	UOHMMEJUHBCKEE-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	-10.46287
PM7_Total_Energy_ev	-1417.94052
PM7_Electronic_Energy_ev	-8029.60387
PM7_Dipole_Debye	0.90202
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	0.528
PM7_COSMO_Area_square_ang	187.67
PM7_COSMO_Volue_cubic_ang	192.77
PM7_Electron_Affinity_ev	-0.528
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	9.393
PM7_Global_Hardness_ev	4.6965
PM7_Global_Softness_ev	0.21292451825827743
PM7_Chemical_Potential_ev	-4.1685
PM7_Electronigativity_ev	4.1685
PM7_Back_Donation_Energy_ev	-1.174125
PM7_Electrophilicity_ev	1.8499299744490578
OPENEYE_Name	1,2,3,4-tetramethylbenzene
SMILES	c1cc(c(c(c1C)C)C)C
Canonical_SMILES	Cc1c(C)ccc(c1C)C
InChI	1/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3
InChI_3D	1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI38997
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38997.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38997.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38997.sdf