CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2501 (622)

Formula C₁₃H₁₄

MW 170.25

InChIKey OUUDSRYJNWAHPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 3

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

logP 3.0917

PSA 0

MR 59.507

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.42621

PM7_Total_Energy_ev -1782.33163

PM7_Electronic_Energy_ev -9091.49814

PM7_Dipole_Debye 0.88095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 264.06

PM7_COSMO_Volue_cubic_ang 246.77

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -4.6595

PM7_Electronigativity_ev 4.6595

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 2.59793469546488

OPENEYE_Name (2~{E},8~{E},10~{E})-trideca-2,8,10-trien-4,6-diyne

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

Canonical_SMILES CC/C=C/C=C/C#CC#C/C=C/C

InChI 1/C13H14/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5-6,8,10,12H,4H2,1-2H3

InChI_3D 1S/C13H14/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5-6,8,10,12H,4H2,1-2H3/b5-3+,8-6+,12-10+

AuxInfo 1/0/N:11,12,9,13,6,10,4,8,2,7,1,5,3/rA:27nCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;s4;w5;s7;w6;w8;s9;;s10s12;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2.5,.866,0;-3.5,.866,0;3.5,.866,0;-4,1.7321,0;3,1.7321,0;-6,1.7321,0;-5,1.7321,0;-2.25,-.433,0;3.25,-.433,0;-2.25,1.299,0;-3.75,.433,0;4,.866,0;-3.75,2.1651,0;3.433,1.9821,0;2.567,1.4821,0;2.75,2.1651,0;-6,2.2321,0;-6,1.2321,0;-6.5,1.7321,0;-5,2.2321,0;-5,1.2321,0;

Duplicates ChEBI2501

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2501.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2501.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2501.sdf

Formula	C₁₃H₁₄
MW	170.25
InChIKey	OUUDSRYJNWAHPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	3
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
logP	3.0917
PSA	0
MR	59.507
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.42621
PM7_Total_Energy_ev	-1782.33163
PM7_Electronic_Energy_ev	-9091.49814
PM7_Dipole_Debye	0.88095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	264.06
PM7_COSMO_Volue_cubic_ang	246.77
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-4.6595
PM7_Electronigativity_ev	4.6595
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	2.59793469546488
OPENEYE_Name	(2~{E},8~{E},10~{E})-trideca-2,8,10-trien-4,6-diyne
SMILES	C(#CC=CC=CCC)C#CC=CC
Canonical_SMILES	CC/C=C/C=C/C#CC#C/C=C/C
InChI	1/C13H14/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5-6,8,10,12H,4H2,1-2H3
InChI_3D	1S/C13H14/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5-6,8,10,12H,4H2,1-2H3/b5-3+,8-6+,12-10+
AuxInfo	1/0/N:11,12,9,13,6,10,4,8,2,7,1,5,3/rA:27nCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;s4;w5;s7;w6;w8;s9;;s10s12;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2.5,.866,0;-3.5,.866,0;3.5,.866,0;-4,1.7321,0;3,1.7321,0;-6,1.7321,0;-5,1.7321,0;-2.25,-.433,0;3.25,-.433,0;-2.25,1.299,0;-3.75,.433,0;4,.866,0;-3.75,2.1651,0;3.433,1.9821,0;2.567,1.4821,0;2.75,2.1651,0;-6,2.2321,0;-6,1.2321,0;-6.5,1.7321,0;-5,2.2321,0;-5,1.2321,0;
Duplicates	ChEBI2501
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2501.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2501.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2501.sdf