CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187442 (101864)

Formula C₁₃H₂₄

MW 180.33

InChIKey ODMNOSMBBUQPGW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 13

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 1

XLogP3 0

XLogP 5.76

logP 4.8693

PSA 0

MR 63.657

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.51684

PM7_Total_Energy_ev -1920.8828

PM7_Electronic_Energy_ev -12651.86865

PM7_Dipole_Debye 0.42612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev 1.15

PM7_COSMO_Area_square_ang 270.73

PM7_COSMO_Volue_cubic_ang 289.97

PM7_Electron_Affinity_ev -1.15

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 10.695

PM7_Global_Hardness_ev 5.3475

PM7_Global_Softness_ev 0.18700327255726976

PM7_Chemical_Potential_ev -4.1975

PM7_Electronigativity_ev 4.1975

PM7_Back_Donation_Energy_ev -1.336875

PM7_Electrophilicity_ev 1.6474059139784947

OPENEYE_Name (5~{E})-trideca-1,5-diene

SMILES C=CCCC=CCCCCCCC

Canonical_SMILES CCCCCCC/C=C/CCC=C

InChI 1/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,9,11H,1,4-8,10,12-13H2,2H3

InChI_3D 1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,9,11H,1,4-8,10,12-13H2,2H3/b11-9+

AuxInfo 1/0/N:1,5,2,9,6,11,7,13,3,12,4,10,8/rA:37nCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s2;s3s6;s4;s5;s8;s9;s10;s11s12;s1;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;1,0,0;2.5,2.5981,0;3.5,2.5981,0;7,8.6603,0;1.5,.866,0;2,1.7321,0;4,3.4641,0;6.5,7.7942,0;4.5,4.3301,0;6,6.9282,0;5,5.1962,0;5.5,6.0622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.25,3.0311,0;3.75,2.1651,0;6.567,8.9103,0;7.433,8.4103,0;7.25,9.0933,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;3.567,3.7141,0;4.433,3.2141,0;6.933,7.5442,0;6.067,8.0442,0;4.067,4.5801,0;4.933,4.0801,0;6.433,6.6782,0;5.567,7.1782,0;4.567,5.4462,0;5.433,4.9462,0;5.933,5.8122,0;5.067,6.3122,0;

Duplicates ChEBI187442

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187442.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187442.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187442.sdf

Formula	C₁₃H₂₄
MW	180.33
InChIKey	ODMNOSMBBUQPGW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	13
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	1
XLogP3	0
XLogP	5.76
logP	4.8693
PSA	0
MR	63.657
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.51684
PM7_Total_Energy_ev	-1920.8828
PM7_Electronic_Energy_ev	-12651.86865
PM7_Dipole_Debye	0.42612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	1.15
PM7_COSMO_Area_square_ang	270.73
PM7_COSMO_Volue_cubic_ang	289.97
PM7_Electron_Affinity_ev	-1.15
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	10.695
PM7_Global_Hardness_ev	5.3475
PM7_Global_Softness_ev	0.18700327255726976
PM7_Chemical_Potential_ev	-4.1975
PM7_Electronigativity_ev	4.1975
PM7_Back_Donation_Energy_ev	-1.336875
PM7_Electrophilicity_ev	1.6474059139784947
OPENEYE_Name	(5~{E})-trideca-1,5-diene
SMILES	C=CCCC=CCCCCCCC
Canonical_SMILES	CCCCCCC/C=C/CCC=C
InChI	1/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,9,11H,1,4-8,10,12-13H2,2H3
InChI_3D	1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,9,11H,1,4-8,10,12-13H2,2H3/b11-9+
AuxInfo	1/0/N:1,5,2,9,6,11,7,13,3,12,4,10,8/rA:37nCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s2;s3s6;s4;s5;s8;s9;s10;s11s12;s1;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;1,0,0;2.5,2.5981,0;3.5,2.5981,0;7,8.6603,0;1.5,.866,0;2,1.7321,0;4,3.4641,0;6.5,7.7942,0;4.5,4.3301,0;6,6.9282,0;5,5.1962,0;5.5,6.0622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.25,3.0311,0;3.75,2.1651,0;6.567,8.9103,0;7.433,8.4103,0;7.25,9.0933,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;3.567,3.7141,0;4.433,3.2141,0;6.933,7.5442,0;6.067,8.0442,0;4.067,4.5801,0;4.933,4.0801,0;6.433,6.6782,0;5.567,7.1782,0;4.567,5.4462,0;5.433,4.9462,0;5.933,5.8122,0;5.067,6.3122,0;
Duplicates	ChEBI187442
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187442.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187442.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187442.sdf