CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189570 (103771)

Formula C₁₂H₁₈

MW 162.27

InChIKey UNEATYXSUBPPKP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 2

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 4.79

logP 3.9334

PSA 0

MR 55.602

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.43471

PM7_Total_Energy_ev -1717.61357

PM7_Electronic_Energy_ev -10846.36617

PM7_Dipole_Debye 0.77312

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev 0.464

PM7_COSMO_Area_square_ang 225.81

PM7_COSMO_Volue_cubic_ang 241.94

PM7_Electron_Affinity_ev -0.464

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 9.715

PM7_Global_Hardness_ev 4.8575

PM7_Global_Softness_ev 0.2058672156459084

PM7_Chemical_Potential_ev -4.3935

PM7_Electronigativity_ev 4.3935

PM7_Back_Donation_Energy_ev -1.214375

PM7_Electrophilicity_ev 1.9869111940298507

OPENEYE_Name 1,3-diisopropylbenzene

SMILES c1cc(cc(c1)C(C)C)C(C)C

Canonical_SMILES CC(c1cccc(c1)C(C)C)C

InChI 1/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3

InChI_3D 1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,11,12,5,6/E:(1,2,3,4)(6,7)(9,10)(11,12)/rA:30nCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s5s7s8;s6s9s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.2341,.8615,0;2.5981,-.505,0;-1,3.7604,0;1,3.7604,0;1.7328,-.0038,0;0,3.7604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.3475,-.9377,0;2.8487,-.0724,0;3.0307,-.7556,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;1.4822,-.4364,0;0,4.2604,0;

Duplicates ChEBI189570

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189570.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189570.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189570.sdf

Formula	C₁₂H₁₈
MW	162.27
InChIKey	UNEATYXSUBPPKP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	2
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	4.79
logP	3.9334
PSA	0
MR	55.602
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.43471
PM7_Total_Energy_ev	-1717.61357
PM7_Electronic_Energy_ev	-10846.36617
PM7_Dipole_Debye	0.77312
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	0.464
PM7_COSMO_Area_square_ang	225.81
PM7_COSMO_Volue_cubic_ang	241.94
PM7_Electron_Affinity_ev	-0.464
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	9.715
PM7_Global_Hardness_ev	4.8575
PM7_Global_Softness_ev	0.2058672156459084
PM7_Chemical_Potential_ev	-4.3935
PM7_Electronigativity_ev	4.3935
PM7_Back_Donation_Energy_ev	-1.214375
PM7_Electrophilicity_ev	1.9869111940298507
OPENEYE_Name	1,3-diisopropylbenzene
SMILES	c1cc(cc(c1)C(C)C)C(C)C
Canonical_SMILES	CC(c1cccc(c1)C(C)C)C
InChI	1/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3
InChI_3D	1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,11,12,5,6/E:(1,2,3,4)(6,7)(9,10)(11,12)/rA:30nCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s5s7s8;s6s9s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.2341,.8615,0;2.5981,-.505,0;-1,3.7604,0;1,3.7604,0;1.7328,-.0038,0;0,3.7604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.3475,-.9377,0;2.8487,-.0724,0;3.0307,-.7556,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;1.4822,-.4364,0;0,4.2604,0;
Duplicates	ChEBI189570
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189570.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189570.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189570.sdf