CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185869 (100453)

Formula C₁₀H₁₄

MW 134.22

InChIKey YQZBFMJOASEONC-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 3

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 3.96

logP 2.9475

PSA 0

MR 45.988

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.70768

PM7_Total_Energy_ev -1417.69498

PM7_Electronic_Energy_ev -7908.0658

PM7_Dipole_Debye 0.92795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev 0.382

PM7_COSMO_Area_square_ang 191.21

PM7_COSMO_Volue_cubic_ang 195.25

PM7_Electron_Affinity_ev -0.382

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 9.606

PM7_Global_Hardness_ev 4.803

PM7_Global_Softness_ev 0.20820320632937747

PM7_Chemical_Potential_ev -4.421

PM7_Electronigativity_ev 4.421

PM7_Back_Donation_Energy_ev -1.20075

PM7_Electrophilicity_ev 2.034690922340204

OPENEYE_Name 1-methyl-2-propyl-benzene

SMILES c1ccc(c(c1)C)CCC

Canonical_SMILES CCCc1ccccc1C

InChI 1/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3

InChI_3D 1S/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3

AuxInfo 1/0/N:8,7,10,1,2,9,3,4,5,6/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6;s8s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;-2,3.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;

Duplicates ChEBI185869

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185869.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185869.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185869.sdf

Formula	C₁₀H₁₄
MW	134.22
InChIKey	YQZBFMJOASEONC-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	3
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	3.96
logP	2.9475
PSA	0
MR	45.988
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.70768
PM7_Total_Energy_ev	-1417.69498
PM7_Electronic_Energy_ev	-7908.0658
PM7_Dipole_Debye	0.92795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	0.382
PM7_COSMO_Area_square_ang	191.21
PM7_COSMO_Volue_cubic_ang	195.25
PM7_Electron_Affinity_ev	-0.382
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	9.606
PM7_Global_Hardness_ev	4.803
PM7_Global_Softness_ev	0.20820320632937747
PM7_Chemical_Potential_ev	-4.421
PM7_Electronigativity_ev	4.421
PM7_Back_Donation_Energy_ev	-1.20075
PM7_Electrophilicity_ev	2.034690922340204
OPENEYE_Name	1-methyl-2-propyl-benzene
SMILES	c1ccc(c(c1)C)CCC
Canonical_SMILES	CCCc1ccccc1C
InChI	1/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3
InChI_3D	1S/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3
AuxInfo	1/0/N:8,7,10,1,2,9,3,4,5,6/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6;s8s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;-2,3.0104,0;0,3.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;
Duplicates	ChEBI185869
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185869.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185869.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185869.sdf