CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48363 (13955)

Formula C₄H₈

MW 56.11

InChIKey IAQRGUVFOMOMEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 0

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 1.66

logP 1.5824

PSA 0

MR 20.868

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.66462

PM7_Total_Energy_ev -599.22429

PM7_Electronic_Energy_ev -2149.93444

PM7_Dipole_Debye 0.0006

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev 1.267

PM7_COSMO_Area_square_ang 111

PM7_COSMO_Volue_cubic_ang 94.23

PM7_Electron_Affinity_ev -1.267

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 10.845

PM7_Global_Hardness_ev 5.4225

PM7_Global_Softness_ev 0.18441678192715538

PM7_Chemical_Potential_ev -4.1555

PM7_Electronigativity_ev 4.1555

PM7_Back_Donation_Energy_ev -1.355625

PM7_Electrophilicity_ev 1.5922711157215306

OPENEYE_Name (~{E})-but-2-ene

SMILES C(=CC)C

Canonical_SMILES C/C=C/C

InChI 1/C4H8/c1-3-4-2/h3-4H,1-2H3

InChI_3D 1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+

AuxInfo 1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:12nCCCCHHHHHHHH/rB:w1;s1;s2;s1;s2;s3;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,0,0;-.25,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;

Duplicates ChEBI48363;ChEBI48365;ChEBI48366

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48363.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48363.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48363.sdf

Formula	C₄H₈
MW	56.11
InChIKey	IAQRGUVFOMOMEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	0
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	1.66
logP	1.5824
PSA	0
MR	20.868
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.66462
PM7_Total_Energy_ev	-599.22429
PM7_Electronic_Energy_ev	-2149.93444
PM7_Dipole_Debye	0.0006
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	1.267
PM7_COSMO_Area_square_ang	111
PM7_COSMO_Volue_cubic_ang	94.23
PM7_Electron_Affinity_ev	-1.267
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	10.845
PM7_Global_Hardness_ev	5.4225
PM7_Global_Softness_ev	0.18441678192715538
PM7_Chemical_Potential_ev	-4.1555
PM7_Electronigativity_ev	4.1555
PM7_Back_Donation_Energy_ev	-1.355625
PM7_Electrophilicity_ev	1.5922711157215306
OPENEYE_Name	(~{E})-but-2-ene
SMILES	C(=CC)C
Canonical_SMILES	C/C=C/C
InChI	1/C4H8/c1-3-4-2/h3-4H,1-2H3
InChI_3D	1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+
AuxInfo	1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:12nCCCCHHHHHHHH/rB:w1;s1;s2;s1;s2;s3;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,0,0;-.25,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;
Duplicates	ChEBI48363;ChEBI48365;ChEBI48366
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48363.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48363.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48363.sdf