CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30664 (8910)

Formula C₅H₆

MW 66.1

InChIKey ZSWFCLXCOIISFI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 11

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 1.72

logP 1.5025

PSA 0

MR 23.087

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.97765

PM7_Total_Energy_ev -693.99497

PM7_Electronic_Energy_ev -2610.18257

PM7_Dipole_Debye 0.70971

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev 0.345

PM7_COSMO_Area_square_ang 108.21

PM7_COSMO_Volue_cubic_ang 94.67

PM7_Electron_Affinity_ev -0.345

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 9.675

PM7_Global_Hardness_ev 4.8375

PM7_Global_Softness_ev 0.20671834625322996

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -1.209375

PM7_Electrophilicity_ev 2.086052325581395

OPENEYE_Name cyclopenta-1,3-diene

SMILES C1=CCC=C1

Canonical_SMILES C1C=CC=C1

InChI 1/C5H6/c1-2-4-5-3-1/h1-4H,5H2

InChI_3D 1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:11nCCCCCHHHHHH/rB:s1;d1;d2;s3s4;s1;s2;s3;s4;s5;s5;/rC:;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;1.3131,.9519,0;-.2944,-.4041,0;-.7821,1.1062,0;1.2948,-.4048,0;.4999,2.0426,0;1.5635,1.3847,0;1.7695,.7478,0;

Duplicates ChEBI30664

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30664.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30664.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30664.sdf

Formula	C₅H₆
MW	66.1
InChIKey	ZSWFCLXCOIISFI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	11
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	1.72
logP	1.5025
PSA	0
MR	23.087
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.97765
PM7_Total_Energy_ev	-693.99497
PM7_Electronic_Energy_ev	-2610.18257
PM7_Dipole_Debye	0.70971
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	0.345
PM7_COSMO_Area_square_ang	108.21
PM7_COSMO_Volue_cubic_ang	94.67
PM7_Electron_Affinity_ev	-0.345
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	9.675
PM7_Global_Hardness_ev	4.8375
PM7_Global_Softness_ev	0.20671834625322996
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-1.209375
PM7_Electrophilicity_ev	2.086052325581395
OPENEYE_Name	cyclopenta-1,3-diene
SMILES	C1=CCC=C1
Canonical_SMILES	C1C=CC=C1
InChI	1/C5H6/c1-2-4-5-3-1/h1-4H,5H2
InChI_3D	1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:11nCCCCCHHHHHH/rB:s1;d1;d2;s3s4;s1;s2;s3;s4;s5;s5;/rC:;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;1.3131,.9519,0;-.2944,-.4041,0;-.7821,1.1062,0;1.2948,-.4048,0;.4999,2.0426,0;1.5635,1.3847,0;1.7695,.7478,0;
Duplicates	ChEBI30664
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30664.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30664.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30664.sdf