CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44194 (13338)

Formula C₁₀H₁₄

MW 134.22

InChIKey OCKPCBLVNKHBMX-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 3

Unbranched_Chain 4

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 4.16

logP 3.0292

PSA 0

MR 45.829

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.21137

PM7_Total_Energy_ev -1417.56362

PM7_Electronic_Energy_ev -7704.49409

PM7_Dipole_Debye 0.5809

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev 0.317

PM7_COSMO_Area_square_ang 197.23

PM7_COSMO_Volue_cubic_ang 197.84

PM7_Electron_Affinity_ev -0.317

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 9.764

PM7_Global_Hardness_ev 4.882

PM7_Global_Softness_ev 0.20483408439164277

PM7_Chemical_Potential_ev -4.565

PM7_Electronigativity_ev 4.565

PM7_Back_Donation_Energy_ev -1.2205

PM7_Electrophilicity_ev 2.134291786153216

OPENEYE_Name butylbenzene

SMILES c1ccc(cc1)CCCC

Canonical_SMILES CCCCc1ccccc1

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

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

AuxInfo 1/0/N:7,9,10,1,2,3,8,4,5,6/E:(5,6)(8,9)/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8s9;s1;s2;s3;s4;s5;s7;s7;s7;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;-3,3.0104,0;0,3.0104,0;-2,3.0104,0;-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;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-2,3.5104,0;-2,2.5104,0;-1,2.5104,0;-1,3.5104,0;

Duplicates ChEBI44194

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44194.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44194.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44194.sdf

Formula	C₁₀H₁₄
MW	134.22
InChIKey	OCKPCBLVNKHBMX-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	3
Unbranched_Chain	4
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	4.16
logP	3.0292
PSA	0
MR	45.829
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.21137
PM7_Total_Energy_ev	-1417.56362
PM7_Electronic_Energy_ev	-7704.49409
PM7_Dipole_Debye	0.5809
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	0.317
PM7_COSMO_Area_square_ang	197.23
PM7_COSMO_Volue_cubic_ang	197.84
PM7_Electron_Affinity_ev	-0.317
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	9.764
PM7_Global_Hardness_ev	4.882
PM7_Global_Softness_ev	0.20483408439164277
PM7_Chemical_Potential_ev	-4.565
PM7_Electronigativity_ev	4.565
PM7_Back_Donation_Energy_ev	-1.2205
PM7_Electrophilicity_ev	2.134291786153216
OPENEYE_Name	butylbenzene
SMILES	c1ccc(cc1)CCCC
Canonical_SMILES	CCCCc1ccccc1
InChI	1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
InChI_3D	1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
AuxInfo	1/0/N:7,9,10,1,2,3,8,4,5,6/E:(5,6)(8,9)/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8s9;s1;s2;s3;s4;s5;s7;s7;s7;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;-3,3.0104,0;0,3.0104,0;-2,3.0104,0;-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;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-2,3.5104,0;-2,2.5104,0;-1,2.5104,0;-1,3.5104,0;
Duplicates	ChEBI44194
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44194.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44194.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44194.sdf