CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10436 (4734)

Formula C₁₀H₁₆

MW 136.24

InChIKey IHPKGUQCSIINRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 3

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 3.53

logP 3.475

PSA 0

MR 48.762

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.57942

PM7_Total_Energy_ev -1443.59296

PM7_Electronic_Energy_ev -8024.96501

PM7_Dipole_Debye 0.57081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev 0.293

PM7_COSMO_Area_square_ang 210.21

PM7_COSMO_Volue_cubic_ang 214.2

PM7_Electron_Affinity_ev -0.293

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 9.257

PM7_Global_Hardness_ev 4.6285

PM7_Global_Softness_ev 0.21605271686291455

PM7_Chemical_Potential_ev -4.3355

PM7_Electronigativity_ev 4.3355

PM7_Back_Donation_Energy_ev -1.157125

PM7_Electrophilicity_ev 2.0305239548449823

OPENEYE_Name (3~{Z})-3,7-dimethylocta-1,3,6-triene

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

Canonical_SMILES C=C/C(=CCC=C(C)C)/C

InChI 1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3

InChI_3D 1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-

AuxInfo 1/0/N:1,8,9,7,2,10,4,3,6,5/E:(2,3)/rA:26nCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;;s2w3;d4;s5;s6;s6;s3s4;s1;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;1,0,0;1,1.7321,0;2,3.4641,0;1.5,.866,0;3,3.4641,0;2.5,.866,0;3.5,4.3301,0;3.5,2.5981,0;1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.5,1.7321,0;1.75,3.8971,0;2.5,1.366,0;3,.866,0;2.5,.366,0;3.067,4.5801,0;3.933,4.0801,0;3.75,4.7631,0;3.933,2.8481,0;3.067,2.3481,0;3.75,2.1651,0;1.933,2.3481,0;1.067,2.8481,0;

Duplicates ChEBI10436;ChEBI64280;ChEBI87574

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10436.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10436.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10436.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	IHPKGUQCSIINRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	3
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	3.53
logP	3.475
PSA	0
MR	48.762
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.57942
PM7_Total_Energy_ev	-1443.59296
PM7_Electronic_Energy_ev	-8024.96501
PM7_Dipole_Debye	0.57081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	0.293
PM7_COSMO_Area_square_ang	210.21
PM7_COSMO_Volue_cubic_ang	214.2
PM7_Electron_Affinity_ev	-0.293
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	9.257
PM7_Global_Hardness_ev	4.6285
PM7_Global_Softness_ev	0.21605271686291455
PM7_Chemical_Potential_ev	-4.3355
PM7_Electronigativity_ev	4.3355
PM7_Back_Donation_Energy_ev	-1.157125
PM7_Electrophilicity_ev	2.0305239548449823
OPENEYE_Name	(3~{Z})-3,7-dimethylocta-1,3,6-triene
SMILES	C=CC(=CCC=C(C)C)C
Canonical_SMILES	C=C/C(=CCC=C(C)C)/C
InChI	1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3
InChI_3D	1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-
AuxInfo	1/0/N:1,8,9,7,2,10,4,3,6,5/E:(2,3)/rA:26nCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;;s2w3;d4;s5;s6;s6;s3s4;s1;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;1,0,0;1,1.7321,0;2,3.4641,0;1.5,.866,0;3,3.4641,0;2.5,.866,0;3.5,4.3301,0;3.5,2.5981,0;1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.5,1.7321,0;1.75,3.8971,0;2.5,1.366,0;3,.866,0;2.5,.366,0;3.067,4.5801,0;3.933,4.0801,0;3.75,4.7631,0;3.933,2.8481,0;3.067,2.3481,0;3.75,2.1651,0;1.933,2.3481,0;1.067,2.8481,0;
Duplicates	ChEBI10436;ChEBI64280;ChEBI87574
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10436.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10436.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10436.sdf