CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43261 (13218)

Formula C₁₀H₁₄

MW 134.22

InChIKey KXUHSQYYJYAXGZ-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 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 3.92

logP 2.8851

PSA 0

MR 45.829

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.86386

PM7_Total_Energy_ev -1417.57588

PM7_Electronic_Energy_ev -7903.22876

PM7_Dipole_Debye 0.64539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev 0.334

PM7_COSMO_Area_square_ang 191.26

PM7_COSMO_Volue_cubic_ang 198.64

PM7_Electron_Affinity_ev -0.334

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 9.739

PM7_Global_Hardness_ev 4.8695

PM7_Global_Softness_ev 0.20535989321285553

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -1.217375

PM7_Electrophilicity_ev 2.1122045641236267

OPENEYE_Name isobutylbenzene

SMILES c1ccc(cc1)CC(C)C

Canonical_SMILES CC(Cc1ccccc1)C

InChI 1/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChI_3D 1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,9,10,6/E:(1,2)(4,5)(6,7)/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;

Duplicates ChEBI43261

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43261.sdf

Formula	C₁₀H₁₄
MW	134.22
InChIKey	KXUHSQYYJYAXGZ-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	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	3.92
logP	2.8851
PSA	0
MR	45.829
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.86386
PM7_Total_Energy_ev	-1417.57588
PM7_Electronic_Energy_ev	-7903.22876
PM7_Dipole_Debye	0.64539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	0.334
PM7_COSMO_Area_square_ang	191.26
PM7_COSMO_Volue_cubic_ang	198.64
PM7_Electron_Affinity_ev	-0.334
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	9.739
PM7_Global_Hardness_ev	4.8695
PM7_Global_Softness_ev	0.20535989321285553
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-1.217375
PM7_Electrophilicity_ev	2.1122045641236267
OPENEYE_Name	isobutylbenzene
SMILES	c1ccc(cc1)CC(C)C
Canonical_SMILES	CC(Cc1ccccc1)C
InChI	1/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChI_3D	1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,9,10,6/E:(1,2)(4,5)(6,7)/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;
Duplicates	ChEBI43261
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43261.sdf