CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49154 (14181)

Formula C₈H₁₄

MW 110.2

InChIKey OHIIGLSGZTXTBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 0

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 2.7

logP 2.7527

PSA 0

MR 37.722

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.80826

PM7_Total_Energy_ev -1171.97147

PM7_Electronic_Energy_ev -6396.35807

PM7_Dipole_Debye 0.60549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev 1.36

PM7_COSMO_Area_square_ang 162.8

PM7_COSMO_Volue_cubic_ang 168.49

PM7_Electron_Affinity_ev -1.36

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 10.543

PM7_Global_Hardness_ev 5.2715

PM7_Global_Softness_ev 0.1896993265673907

PM7_Chemical_Potential_ev -3.9115

PM7_Electronigativity_ev 3.9115

PM7_Back_Donation_Energy_ev -1.317875

PM7_Electrophilicity_ev 1.451183937209523

OPENEYE_Name 1,5,5-trimethylcyclopentene

SMILES C1=C(C(CC1)(C)C)C

Canonical_SMILES CC1=CCCC1(C)C

InChI 1/C8H14/c1-7-5-4-6-8(7,2)3/h5H,4,6H2,1-3H3

InChI_3D 1S/C8H14/c1-7-5-4-6-8(7,2)3/h5H,4,6H2,1-3H3

AuxInfo 1/0/N:6,7,8,3,1,4,2,5/E:(2,3)/rA:22nCCCCCCCCHHHHHHHHHHHHHH/rB:d1;s1;s3;s2s4;s2;s5;s5;s1;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.0319,-1.4144,0;-2.9071,.2411,0;-2.185,2.4662,0;.2934,-.4048,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.6278,-1.7088,0;-2.3263,-1.8185,0;-2.436,-1.12,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;-1.7524,2.7168,0;-2.4356,2.8989,0;-2.6177,2.2156,0;

Duplicates ChEBI49154

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49154.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49154.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49154.sdf

Formula	C₈H₁₄
MW	110.2
InChIKey	OHIIGLSGZTXTBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	0
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	2.7
logP	2.7527
PSA	0
MR	37.722
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.80826
PM7_Total_Energy_ev	-1171.97147
PM7_Electronic_Energy_ev	-6396.35807
PM7_Dipole_Debye	0.60549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	1.36
PM7_COSMO_Area_square_ang	162.8
PM7_COSMO_Volue_cubic_ang	168.49
PM7_Electron_Affinity_ev	-1.36
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	10.543
PM7_Global_Hardness_ev	5.2715
PM7_Global_Softness_ev	0.1896993265673907
PM7_Chemical_Potential_ev	-3.9115
PM7_Electronigativity_ev	3.9115
PM7_Back_Donation_Energy_ev	-1.317875
PM7_Electrophilicity_ev	1.451183937209523
OPENEYE_Name	1,5,5-trimethylcyclopentene
SMILES	C1=C(C(CC1)(C)C)C
Canonical_SMILES	CC1=CCCC1(C)C
InChI	1/C8H14/c1-7-5-4-6-8(7,2)3/h5H,4,6H2,1-3H3
InChI_3D	1S/C8H14/c1-7-5-4-6-8(7,2)3/h5H,4,6H2,1-3H3
AuxInfo	1/0/N:6,7,8,3,1,4,2,5/E:(2,3)/rA:22nCCCCCCCCHHHHHHHHHHHHHH/rB:d1;s1;s3;s2s4;s2;s5;s5;s1;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.0319,-1.4144,0;-2.9071,.2411,0;-2.185,2.4662,0;.2934,-.4048,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.6278,-1.7088,0;-2.3263,-1.8185,0;-2.436,-1.12,0;-2.704,-.2158,0;-3.364,.038,0;-3.1101,.698,0;-1.7524,2.7168,0;-2.4356,2.8989,0;-2.6177,2.2156,0;
Duplicates	ChEBI49154
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49154.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49154.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49154.sdf