CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179299_s0 (95308)

Formula C₈H₁₄

MW 110.2

InChIKey NRWBPJIUSMMBPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

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 3.04

logP 2.7747

PSA 0

MR 39.622

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.62052

PM7_Total_Energy_ev -1171.29105

PM7_Electronic_Energy_ev -6000.16964

PM7_Dipole_Debye 0.84722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev 1.054

PM7_COSMO_Area_square_ang 178.62

PM7_COSMO_Volue_cubic_ang 178.04

PM7_Electron_Affinity_ev -1.054

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 10.382

PM7_Global_Hardness_ev 5.191

PM7_Global_Softness_ev 0.19264110961279138

PM7_Chemical_Potential_ev -4.137

PM7_Electronigativity_ev 4.137

PM7_Back_Donation_Energy_ev -1.29775

PM7_Electrophilicity_ev 1.6485040454633018

OPENEYE_Name (3~{S})-3,5-dimethylhexa-1,4-diene

SMILES C=CC(C=C(C)C)C

Canonical_SMILES C=C[C@@H](C=C(C)C)C

InChI 1/C8H14/c1-5-8(4)6-7(2)3/h5-6,8H,1H2,2-4H3

InChI_3D 1S/C8H14/c1-5-8(4)6-7(2)3/h5-6,8H,1H2,2-4H3/t8-/m0/s1

AuxInfo 1/0/N:1,5,6,7,2,3,4,8/E:(2,3)/rA:22cCCCCCCCCHHHHHHHHHHHHHH/rB:d1;;d3;s4;s4;;s2s3s7;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;1,0,0;.634,1.366,0;.634,2.366,0;1.5,2.866,0;-.2321,2.866,0;2.366,.366,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.201,1.116,0;1.75,2.433,0;1.25,3.299,0;1.933,3.116,0;-.4821,2.433,0;.0179,3.299,0;-.6651,3.116,0;2.616,.799,0;2.116,-.067,0;2.799,.116,0;1.75,1.299,0;

Duplicates ChEBI179299_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179299_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179299_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179299_s0.sdf

Formula	C₈H₁₄
MW	110.2
InChIKey	NRWBPJIUSMMBPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
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	3.04
logP	2.7747
PSA	0
MR	39.622
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.62052
PM7_Total_Energy_ev	-1171.29105
PM7_Electronic_Energy_ev	-6000.16964
PM7_Dipole_Debye	0.84722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	1.054
PM7_COSMO_Area_square_ang	178.62
PM7_COSMO_Volue_cubic_ang	178.04
PM7_Electron_Affinity_ev	-1.054
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	10.382
PM7_Global_Hardness_ev	5.191
PM7_Global_Softness_ev	0.19264110961279138
PM7_Chemical_Potential_ev	-4.137
PM7_Electronigativity_ev	4.137
PM7_Back_Donation_Energy_ev	-1.29775
PM7_Electrophilicity_ev	1.6485040454633018
OPENEYE_Name	(3~{S})-3,5-dimethylhexa-1,4-diene
SMILES	C=CC(C=C(C)C)C
Canonical_SMILES	C=C[C@@H](C=C(C)C)C
InChI	1/C8H14/c1-5-8(4)6-7(2)3/h5-6,8H,1H2,2-4H3
InChI_3D	1S/C8H14/c1-5-8(4)6-7(2)3/h5-6,8H,1H2,2-4H3/t8-/m0/s1
AuxInfo	1/0/N:1,5,6,7,2,3,4,8/E:(2,3)/rA:22cCCCCCCCCHHHHHHHHHHHHHH/rB:d1;;d3;s4;s4;;s2s3s7;s1;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;1,0,0;.634,1.366,0;.634,2.366,0;1.5,2.866,0;-.2321,2.866,0;2.366,.366,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.201,1.116,0;1.75,2.433,0;1.25,3.299,0;1.933,3.116,0;-.4821,2.433,0;.0179,3.299,0;-.6651,3.116,0;2.616,.799,0;2.116,-.067,0;2.799,.116,0;1.75,1.299,0;
Duplicates	ChEBI179299_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179299_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179299_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179299_s0.sdf