CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49155 (14182)

Formula C₅H₈

MW 68.12

InChIKey LPIQUOYDBNQMRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 0

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 1.56

logP 1.7265

PSA 0

MR 23.561

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.67071

PM7_Total_Energy_ev -721.79059

PM7_Electronic_Energy_ev -2926.99115

PM7_Dipole_Debye 0.39968

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev 1.227

PM7_COSMO_Area_square_ang 113.31

PM7_COSMO_Volue_cubic_ang 100.64

PM7_Electron_Affinity_ev -1.227

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 10.753

PM7_Global_Hardness_ev 5.3765

PM7_Global_Softness_ev 0.18599460615642147

PM7_Chemical_Potential_ev -4.1495

PM7_Electronigativity_ev 4.1495

PM7_Back_Donation_Energy_ev -1.344125

PM7_Electrophilicity_ev 1.6012601367060355

OPENEYE_Name cyclopentene

SMILES C1=CCCC1

Canonical_SMILES C1CC=CC1

InChI 1/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2

InChI_3D 1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:13nCCCCCHHHHHHHH/rB:d1;s1;s2;s3s4;s1;s2;s3;s3;s4;s4;s5;s5;/rC:;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;-.5007,1.5426,0;.2934,-.4048,0;-1.2958,-.4041,0;.5621,1.3847,0;.7681,.7478,0;-1.7648,.7488,0;-1.5585,1.3846,0;-.8361,1.9134,0;-.1665,1.9145,0;

Duplicates ChEBI49155

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49155.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49155.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49155.sdf

Formula	C₅H₈
MW	68.12
InChIKey	LPIQUOYDBNQMRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	0
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	1.56
logP	1.7265
PSA	0
MR	23.561
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.67071
PM7_Total_Energy_ev	-721.79059
PM7_Electronic_Energy_ev	-2926.99115
PM7_Dipole_Debye	0.39968
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	1.227
PM7_COSMO_Area_square_ang	113.31
PM7_COSMO_Volue_cubic_ang	100.64
PM7_Electron_Affinity_ev	-1.227
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	10.753
PM7_Global_Hardness_ev	5.3765
PM7_Global_Softness_ev	0.18599460615642147
PM7_Chemical_Potential_ev	-4.1495
PM7_Electronigativity_ev	4.1495
PM7_Back_Donation_Energy_ev	-1.344125
PM7_Electrophilicity_ev	1.6012601367060355
OPENEYE_Name	cyclopentene
SMILES	C1=CCCC1
Canonical_SMILES	C1CC=CC1
InChI	1/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2
InChI_3D	1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:13nCCCCCHHHHHHHH/rB:d1;s1;s2;s3s4;s1;s2;s3;s3;s4;s4;s5;s5;/rC:;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;-.5007,1.5426,0;.2934,-.4048,0;-1.2958,-.4041,0;.5621,1.3847,0;.7681,.7478,0;-1.7648,.7488,0;-1.5585,1.3846,0;-.8361,1.9134,0;-.1665,1.9145,0;
Duplicates	ChEBI49155
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49155.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49155.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49155.sdf