CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177747 (94010)

Formula C₁₇H₂₂

MW 226.36

InChIKey OJWVHJFAQCYGMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 17

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 6.23

logP 4.6521

PSA 0

MR 78.735

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.05246

PM7_Total_Energy_ev -2381.87844

PM7_Electronic_Energy_ev -14539.90886

PM7_Dipole_Debye 0.89059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 345.02

PM7_COSMO_Volue_cubic_ang 342.17

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 9.16

PM7_Global_Hardness_ev 4.58

PM7_Global_Softness_ev 0.2183406113537118

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.145

PM7_Electrophilicity_ev 2.3150682314410482

OPENEYE_Name (8~{E},15~{Z})-heptadeca-1,8,15-trien-11,13-diyne

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

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

InChI 1/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-4,6,15,17H,1,5,7,9,11,13,16H2,2H3

InChI_3D 1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-4,6,15,17H,1,5,7,9,11,13,16H2,2H3/b6-4-,17-15+

AuxInfo 1/0/N:5,11,7,8,13,6,15,3,17,1,16,2,14,4,10,12,9/rA:39nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s3;d5;w6;;w9;s8;s4s9;s7;s10;s13;s14;s15s16;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;1,0,0;-1,0,0;2,0,0;11,1.7321,0;-2,0,0;10.5,.866,0;-2.5,.866,0;4,0,0;4.5,.866,0;-2,1.7321,0;3,0,0;9.5,.866,0;5.5,.866,0;8.5,.866,0;6.5,.866,0;7.5,.866,0;11.5,1.7321,0;10.75,2.1651,0;-2.25,-.433,0;10.75,.433,0;-3,.866,0;4.25,-.433,0;4.25,1.299,0;-2.433,1.9821,0;-1.567,1.4821,0;-1.75,2.1651,0;3,-.5,0;3,.5,0;9.5,1.366,0;9.5,.366,0;5.5,.366,0;5.5,1.366,0;8.5,1.366,0;8.5,.366,0;6.5,.366,0;6.5,1.366,0;7.5,1.366,0;7.5,.366,0;

Duplicates ChEBI177747

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177747.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177747.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177747.sdf

Formula	C₁₇H₂₂
MW	226.36
InChIKey	OJWVHJFAQCYGMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	17
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	6.23
logP	4.6521
PSA	0
MR	78.735
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.05246
PM7_Total_Energy_ev	-2381.87844
PM7_Electronic_Energy_ev	-14539.90886
PM7_Dipole_Debye	0.89059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	345.02
PM7_COSMO_Volue_cubic_ang	342.17
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	9.16
PM7_Global_Hardness_ev	4.58
PM7_Global_Softness_ev	0.2183406113537118
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.145
PM7_Electrophilicity_ev	2.3150682314410482
OPENEYE_Name	(8~{E},15~{Z})-heptadeca-1,8,15-trien-11,13-diyne
SMILES	C(#CC=CC)C#CCC=CCCCCCC=C
Canonical_SMILES	C=CCCCCC/C=C/CC#CC#C/C=CC
InChI	1/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-4,6,15,17H,1,5,7,9,11,13,16H2,2H3
InChI_3D	1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-4,6,15,17H,1,5,7,9,11,13,16H2,2H3/b6-4-,17-15+
AuxInfo	1/0/N:5,11,7,8,13,6,15,3,17,1,16,2,14,4,10,12,9/rA:39nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s3;d5;w6;;w9;s8;s4s9;s7;s10;s13;s14;s15s16;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;1,0,0;-1,0,0;2,0,0;11,1.7321,0;-2,0,0;10.5,.866,0;-2.5,.866,0;4,0,0;4.5,.866,0;-2,1.7321,0;3,0,0;9.5,.866,0;5.5,.866,0;8.5,.866,0;6.5,.866,0;7.5,.866,0;11.5,1.7321,0;10.75,2.1651,0;-2.25,-.433,0;10.75,.433,0;-3,.866,0;4.25,-.433,0;4.25,1.299,0;-2.433,1.9821,0;-1.567,1.4821,0;-1.75,2.1651,0;3,-.5,0;3,.5,0;9.5,1.366,0;9.5,.366,0;5.5,.366,0;5.5,1.366,0;8.5,1.366,0;8.5,.366,0;6.5,.366,0;6.5,1.366,0;7.5,1.366,0;7.5,.366,0;
Duplicates	ChEBI177747
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177747.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177747.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177747.sdf