CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28768 (8394)

Formula C₁₀H₁₄

MW 134.22

InChIKey HFPZCAJZSCWRBC-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 1

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 3.89

logP 3.1184

PSA 0

MR 45.988

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.411

PM7_Total_Energy_ev -1417.73045

PM7_Electronic_Energy_ev -7897.6467

PM7_Dipole_Debye 0.12504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev 0.397

PM7_COSMO_Area_square_ang 191.95

PM7_COSMO_Volue_cubic_ang 195.58

PM7_Electron_Affinity_ev -0.397

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 9.51

PM7_Global_Hardness_ev 4.755

PM7_Global_Softness_ev 0.2103049421661409

PM7_Chemical_Potential_ev -4.358

PM7_Electronigativity_ev 4.358

PM7_Back_Donation_Energy_ev -1.18875

PM7_Electrophilicity_ev 1.9970729758149317

OPENEYE_Name 1-isopropyl-4-methyl-benzene

SMILES c1cc(ccc1C)C(C)C

Canonical_SMILES Cc1ccc(cc1)C(C)C

InChI 1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

InChI_3D 1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

AuxInfo 1/0/N:8,9,7,1,2,3,4,10,5,6/E:(1,2)(4,5)(6,7)/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6s8s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;0,3.5104,0;

Duplicates ChEBI28768

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28768.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28768.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28768.sdf

Formula	C₁₀H₁₄
MW	134.22
InChIKey	HFPZCAJZSCWRBC-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	1
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	3.89
logP	3.1184
PSA	0
MR	45.988
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.411
PM7_Total_Energy_ev	-1417.73045
PM7_Electronic_Energy_ev	-7897.6467
PM7_Dipole_Debye	0.12504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	0.397
PM7_COSMO_Area_square_ang	191.95
PM7_COSMO_Volue_cubic_ang	195.58
PM7_Electron_Affinity_ev	-0.397
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	9.51
PM7_Global_Hardness_ev	4.755
PM7_Global_Softness_ev	0.2103049421661409
PM7_Chemical_Potential_ev	-4.358
PM7_Electronigativity_ev	4.358
PM7_Back_Donation_Energy_ev	-1.18875
PM7_Electrophilicity_ev	1.9970729758149317
OPENEYE_Name	1-isopropyl-4-methyl-benzene
SMILES	c1cc(ccc1C)C(C)C
Canonical_SMILES	Cc1ccc(cc1)C(C)C
InChI	1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChI_3D	1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
AuxInfo	1/0/N:8,9,7,1,2,3,4,10,5,6/E:(1,2)(4,5)(6,7)/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6s8s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;0,3.5104,0;
Duplicates	ChEBI28768
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28768.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28768.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28768.sdf