CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192893 (106393)

Formula C₁₇H₃₀

MW 234.42

InChIKey AWDNOOUTXPCPBH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 11

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 7.23

logP 6.2057

PSA 0

MR 82.411

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.52279

PM7_Total_Energy_ev -2493.06024

PM7_Electronic_Energy_ev -19064.72349

PM7_Dipole_Debye 0.5927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev 0.989

PM7_COSMO_Area_square_ang 318.83

PM7_COSMO_Volue_cubic_ang 376.29

PM7_Electron_Affinity_ev -0.989

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 10.581

PM7_Global_Hardness_ev 5.2905

PM7_Global_Softness_ev 0.18901805122389187

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -1.322625

PM7_Electrophilicity_ev 1.7486912626405822

OPENEYE_Name (3~{Z},6~{Z},9~{Z})-heptadeca-3,6,9-triene

SMILES C(=CCC=CCCCCCCC)CC=CCC

Canonical_SMILES CCCCCCC/C=CC/C=CC/C=CCC

InChI 1/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15H2,1-2H3

InChI_3D 1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15H2,1-2H3/b7-5-,13-11-,17-16-

AuxInfo 1/0/N:7,8,11,13,5,15,3,17,9,16,1,14,2,12,10,6,4/rA:47nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s7;s6;s8;s12;s13;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-10,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-9,-1.7321,0;-5,-1.7321,0;-8,-1.7321,0;-6,-1.7321,0;-7,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-10,-1.2321,0;-10,-2.2321,0;-10.5,-1.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-7,-2.2321,0;-7,-1.2321,0;

Duplicates ChEBI192893

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192893.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192893.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192893.sdf

Formula	C₁₇H₃₀
MW	234.42
InChIKey	AWDNOOUTXPCPBH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	11
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	7.23
logP	6.2057
PSA	0
MR	82.411
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.52279
PM7_Total_Energy_ev	-2493.06024
PM7_Electronic_Energy_ev	-19064.72349
PM7_Dipole_Debye	0.5927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	0.989
PM7_COSMO_Area_square_ang	318.83
PM7_COSMO_Volue_cubic_ang	376.29
PM7_Electron_Affinity_ev	-0.989
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	10.581
PM7_Global_Hardness_ev	5.2905
PM7_Global_Softness_ev	0.18901805122389187
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-1.322625
PM7_Electrophilicity_ev	1.7486912626405822
OPENEYE_Name	(3~{Z},6~{Z},9~{Z})-heptadeca-3,6,9-triene
SMILES	C(=CCC=CCCCCCCC)CC=CCC
Canonical_SMILES	CCCCCCC/C=CC/C=CC/C=CCC
InChI	1/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15H2,1-2H3
InChI_3D	1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15H2,1-2H3/b7-5-,13-11-,17-16-
AuxInfo	1/0/N:7,8,11,13,5,15,3,17,9,16,1,14,2,12,10,6,4/rA:47nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s7;s6;s8;s12;s13;s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-10,-1.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-9,-1.7321,0;-5,-1.7321,0;-8,-1.7321,0;-6,-1.7321,0;-7,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-10,-1.2321,0;-10,-2.2321,0;-10.5,-1.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-7,-2.2321,0;-7,-1.2321,0;
Duplicates	ChEBI192893
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192893.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192893.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192893.sdf