CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48362 (13954)

Formula C₄H₈

MW 56.11

InChIKey VXNZUUAINFGPBY-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 1

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 1.87

logP 1.5824

PSA 0

MR 20.868

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.48349

PM7_Total_Energy_ev -599.00092

PM7_Electronic_Energy_ev -2171.60442

PM7_Dipole_Debye 0.53163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.125

PM7_LUMO_Energy_ev 1.123

PM7_COSMO_Area_square_ang 111.6

PM7_COSMO_Volue_cubic_ang 95.33

PM7_Electron_Affinity_ev -1.123

PM7_Ionization_Energy_ev 10.125

PM7_Energy_Gap_ev 11.248

PM7_Global_Hardness_ev 5.624

PM7_Global_Softness_ev 0.17780938833570412

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -1.406

PM7_Electrophilicity_ev 1.8011202880512092

OPENEYE_Name but-1-ene

SMILES C=CCC

Canonical_SMILES CCC=C

InChI 1/C4H8/c1-3-4-2/h3H,1,4H2,2H3

InChI_3D 1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3

AuxInfo 1/0/N:1,3,2,4/rA:12nCCCCHHHHHHHH/rB:d1;;s2s3;s1;s1;s2;s3;s3;s3;s4;s4;/rC:;1,0,0;2,1.7321,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.433,1.4821,0;1.567,1.9821,0;2.25,2.1651,0;1.933,.616,0;1.067,1.116,0;

Duplicates ChEBI48362

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48362.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48362.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48362.sdf

Formula	C₄H₈
MW	56.11
InChIKey	VXNZUUAINFGPBY-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	1
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	1.87
logP	1.5824
PSA	0
MR	20.868
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.48349
PM7_Total_Energy_ev	-599.00092
PM7_Electronic_Energy_ev	-2171.60442
PM7_Dipole_Debye	0.53163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.125
PM7_LUMO_Energy_ev	1.123
PM7_COSMO_Area_square_ang	111.6
PM7_COSMO_Volue_cubic_ang	95.33
PM7_Electron_Affinity_ev	-1.123
PM7_Ionization_Energy_ev	10.125
PM7_Energy_Gap_ev	11.248
PM7_Global_Hardness_ev	5.624
PM7_Global_Softness_ev	0.17780938833570412
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-1.406
PM7_Electrophilicity_ev	1.8011202880512092
OPENEYE_Name	but-1-ene
SMILES	C=CCC
Canonical_SMILES	CCC=C
InChI	1/C4H8/c1-3-4-2/h3H,1,4H2,2H3
InChI_3D	1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3
AuxInfo	1/0/N:1,3,2,4/rA:12nCCCCHHHHHHHH/rB:d1;;s2s3;s1;s1;s2;s3;s3;s3;s4;s4;/rC:;1,0,0;2,1.7321,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.433,1.4821,0;1.567,1.9821,0;2.25,2.1651,0;1.933,.616,0;1.067,1.116,0;
Duplicates	ChEBI48362
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48362.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48362.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48362.sdf