CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42630 (13151)

Formula C₉H₁₂

MW 120.19

InChIKey ODLMAHJVESYWTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

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 3.61

logP 2.6391

PSA 0

MR 41.022

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.81226

PM7_Total_Energy_ev -1267.60374

PM7_Electronic_Energy_ev -6519.109

PM7_Dipole_Debye 0.58886

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev 0.316

PM7_COSMO_Area_square_ang 177

PM7_COSMO_Volue_cubic_ang 173.65

PM7_Electron_Affinity_ev -0.316

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 9.765

PM7_Global_Hardness_ev 4.8825

PM7_Global_Softness_ev 0.2048131080389145

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -1.220625

PM7_Electrophilicity_ev 2.135475908858167

OPENEYE_Name propylbenzene

SMILES c1ccc(cc1)CCC

Canonical_SMILES CCCc1ccccc1

InChI 1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

InChI_3D 1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

AuxInfo 1/0/N:7,9,1,2,3,8,4,5,6/E:(4,5)(7,8)/rA:21nCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-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;1.3012,1.7514,0;-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 ChEBI42630

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42630.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42630.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42630.sdf

Formula	C₉H₁₂
MW	120.19
InChIKey	ODLMAHJVESYWTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
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	3.61
logP	2.6391
PSA	0
MR	41.022
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.81226
PM7_Total_Energy_ev	-1267.60374
PM7_Electronic_Energy_ev	-6519.109
PM7_Dipole_Debye	0.58886
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	0.316
PM7_COSMO_Area_square_ang	177
PM7_COSMO_Volue_cubic_ang	173.65
PM7_Electron_Affinity_ev	-0.316
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	9.765
PM7_Global_Hardness_ev	4.8825
PM7_Global_Softness_ev	0.2048131080389145
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-1.220625
PM7_Electrophilicity_ev	2.135475908858167
OPENEYE_Name	propylbenzene
SMILES	c1ccc(cc1)CCC
Canonical_SMILES	CCCc1ccccc1
InChI	1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChI_3D	1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
AuxInfo	1/0/N:7,9,1,2,3,8,4,5,6/E:(4,5)(7,8)/rA:21nCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-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;1.3012,1.7514,0;-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	ChEBI42630
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42630.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42630.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42630.sdf