CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187086 (101536)

Formula C₇H₁₄

MW 98.19

InChIKey IFTRQJLVEBNKJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

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 3.48

logP 2.5866

PSA 0

MR 33.649

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.2817

PM7_Total_Energy_ev -1049.5247

PM7_Electronic_Energy_ev -5443.34363

PM7_Dipole_Debye 0.05479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.003

PM7_LUMO_Energy_ev 3.781

PM7_COSMO_Area_square_ang 155.26

PM7_COSMO_Volue_cubic_ang 152.15

PM7_Electron_Affinity_ev -3.781

PM7_Ionization_Energy_ev 11.003

PM7_Energy_Gap_ev 14.784

PM7_Global_Hardness_ev 7.392

PM7_Global_Softness_ev 0.13528138528138528

PM7_Chemical_Potential_ev -3.611

PM7_Electronigativity_ev 3.611

PM7_Back_Donation_Energy_ev -1.848

PM7_Electrophilicity_ev 0.881988704004329

OPENEYE_Name ethylcyclopentane

SMILES C1CCC(C1)CC

Canonical_SMILES CCC1CCCC1

InChI 1/C7H14/c1-2-7-5-3-4-6-7/h7H,2-6H2,1H3

InChI_3D 1S/C7H14/c1-2-7-5-3-4-6-7/h7H,2-6H2,1H3

AuxInfo 1/0/N:6,7,1,2,3,4,5/E:(3,4)(5,6)/rA:21nCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.8209,-.165,0;-2.9071,.2411,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-4.0239,.2919,0;-3.6178,-.6219,0;-4.2778,-.3681,0;-3.1101,.698,0;-2.704,-.2158,0;

Duplicates ChEBI187086

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187086.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187086.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187086.sdf

Formula	C₇H₁₄
MW	98.19
InChIKey	IFTRQJLVEBNKJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
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	3.48
logP	2.5866
PSA	0
MR	33.649
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.2817
PM7_Total_Energy_ev	-1049.5247
PM7_Electronic_Energy_ev	-5443.34363
PM7_Dipole_Debye	0.05479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.003
PM7_LUMO_Energy_ev	3.781
PM7_COSMO_Area_square_ang	155.26
PM7_COSMO_Volue_cubic_ang	152.15
PM7_Electron_Affinity_ev	-3.781
PM7_Ionization_Energy_ev	11.003
PM7_Energy_Gap_ev	14.784
PM7_Global_Hardness_ev	7.392
PM7_Global_Softness_ev	0.13528138528138528
PM7_Chemical_Potential_ev	-3.611
PM7_Electronigativity_ev	3.611
PM7_Back_Donation_Energy_ev	-1.848
PM7_Electrophilicity_ev	0.881988704004329
OPENEYE_Name	ethylcyclopentane
SMILES	C1CCC(C1)CC
Canonical_SMILES	CCC1CCCC1
InChI	1/C7H14/c1-2-7-5-3-4-6-7/h7H,2-6H2,1H3
InChI_3D	1S/C7H14/c1-2-7-5-3-4-6-7/h7H,2-6H2,1H3
AuxInfo	1/0/N:6,7,1,2,3,4,5/E:(3,4)(5,6)/rA:21nCCCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.8209,-.165,0;-2.9071,.2411,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-4.0239,.2919,0;-3.6178,-.6219,0;-4.2778,-.3681,0;-3.1101,.698,0;-2.704,-.2158,0;
Duplicates	ChEBI187086
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187086.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187086.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187086.sdf