CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39478 (12775)

Formula C₄H₆

MW 54.09

InChIKey KAKZBPTYRLMSJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 9

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 2.1

logP 1.3584

PSA 0

MR 20.394

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.1279

PM7_Total_Energy_ev -571.14631

PM7_Electronic_Energy_ev -1889.8485

PM7_Dipole_Debye 0.00055

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.562

PM7_LUMO_Energy_ev 0.051

PM7_COSMO_Area_square_ang 107.08

PM7_COSMO_Volue_cubic_ang 90.57

PM7_Electron_Affinity_ev -0.051

PM7_Ionization_Energy_ev 9.562

PM7_Energy_Gap_ev 9.613

PM7_Global_Hardness_ev 4.8065

PM7_Global_Softness_ev 0.2080515967960054

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -1.201625

PM7_Electrophilicity_ev 2.3525205711016333

OPENEYE_Name buta-1,3-diene

SMILES C=CC=C

Canonical_SMILES C=CC=C

InChI 1/C4H6/c1-3-4-2/h3-4H,1-2H2

InChI_3D 1S/C4H6/c1-3-4-2/h3-4H,1-2H2

AuxInfo 1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:10nCCCCHHHHHH/rB:;d1;d2s3;s1;s1;s2;s2;s3;s4;/rC:;2.5,.866,0;1,0,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;2.75,.433,0;2.75,1.299,0;1.25,-.433,0;1.25,1.299,0;

Duplicates ChEBI39478;ChEBI82570_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39478.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39478.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39478.sdf

Formula	C₄H₆
MW	54.09
InChIKey	KAKZBPTYRLMSJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	9
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	2.1
logP	1.3584
PSA	0
MR	20.394
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.1279
PM7_Total_Energy_ev	-571.14631
PM7_Electronic_Energy_ev	-1889.8485
PM7_Dipole_Debye	0.00055
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.562
PM7_LUMO_Energy_ev	0.051
PM7_COSMO_Area_square_ang	107.08
PM7_COSMO_Volue_cubic_ang	90.57
PM7_Electron_Affinity_ev	-0.051
PM7_Ionization_Energy_ev	9.562
PM7_Energy_Gap_ev	9.613
PM7_Global_Hardness_ev	4.8065
PM7_Global_Softness_ev	0.2080515967960054
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-1.201625
PM7_Electrophilicity_ev	2.3525205711016333
OPENEYE_Name	buta-1,3-diene
SMILES	C=CC=C
Canonical_SMILES	C=CC=C
InChI	1/C4H6/c1-3-4-2/h3-4H,1-2H2
InChI_3D	1S/C4H6/c1-3-4-2/h3-4H,1-2H2
AuxInfo	1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:10nCCCCHHHHHH/rB:;d1;d2s3;s1;s1;s2;s2;s3;s4;/rC:;2.5,.866,0;1,0,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;2.75,.433,0;2.75,1.299,0;1.25,-.433,0;1.25,1.299,0;
Duplicates	ChEBI39478;ChEBI82570_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39478.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39478.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39478.sdf