CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192953 (106438)

Formula C₁₇H₃₀

MW 234.42

InChIKey OAYDMMCXTDDLIW-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 6.82

logP 6.2057

PSA 0

MR 82.411

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.82892

PM7_Total_Energy_ev -2493.07534

PM7_Electronic_Energy_ev -18024.27328

PM7_Dipole_Debye 0.49893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev 0.947

PM7_COSMO_Area_square_ang 341.64

PM7_COSMO_Volue_cubic_ang 372.55

PM7_Electron_Affinity_ev -0.947

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 10.414

PM7_Global_Hardness_ev 5.207

PM7_Global_Softness_ev 0.19204916458613405

PM7_Chemical_Potential_ev -4.26

PM7_Electronigativity_ev 4.26

PM7_Back_Donation_Energy_ev -1.30175

PM7_Electrophilicity_ev 1.7426157096216632

OPENEYE_Name (4~{Z},8~{Z},11~{Z})-heptadeca-4,8,11-triene

SMILES C(=CCCC=CCCC)CC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CCC/C=CCCC

InChI 1/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h7,9,12,14-15,17H,3-6,8,10-11,13,16H2,1-2H3

InChI_3D 1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h7,9,12,14-15,17H,3-6,8,10-11,13,16H2,1-2H3/b9-7-,14-12-,17-15-

AuxInfo 1/0/N:7,8,14,15,13,17,6,16,5,12,11,4,10,2,3,9,1/rA:47nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s3;s5s10;s4;s6;s7s13;s8;s12;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;1,-3.4641,0;.5,-4.3301,0;-2.5,-4.3301,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;.5,2.5981,0;-.5,-4.3301,0;-1.5,-4.3301,0;3.5,2.5981,0;1.5,2.5981,0;2.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.5,-3.4641,0;.75,-4.7631,0;-2.5,-3.8301,0;-2.5,-4.8301,0;-3,-4.3301,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;.5,2.0981,0;.5,3.0981,0;-.5,-3.8301,0;-.5,-4.8301,0;-1.5,-4.8301,0;-1.5,-3.8301,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;2.5,3.0981,0;2.5,2.0981,0;

Duplicates ChEBI192953

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192953.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192953.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192953.sdf

Formula	C₁₇H₃₀
MW	234.42
InChIKey	OAYDMMCXTDDLIW-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	6.82
logP	6.2057
PSA	0
MR	82.411
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.82892
PM7_Total_Energy_ev	-2493.07534
PM7_Electronic_Energy_ev	-18024.27328
PM7_Dipole_Debye	0.49893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	0.947
PM7_COSMO_Area_square_ang	341.64
PM7_COSMO_Volue_cubic_ang	372.55
PM7_Electron_Affinity_ev	-0.947
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	10.414
PM7_Global_Hardness_ev	5.207
PM7_Global_Softness_ev	0.19204916458613405
PM7_Chemical_Potential_ev	-4.26
PM7_Electronigativity_ev	4.26
PM7_Back_Donation_Energy_ev	-1.30175
PM7_Electrophilicity_ev	1.7426157096216632
OPENEYE_Name	(4~{Z},8~{Z},11~{Z})-heptadeca-4,8,11-triene
SMILES	C(=CCCC=CCCC)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCC/C=CCCC
InChI	1/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h7,9,12,14-15,17H,3-6,8,10-11,13,16H2,1-2H3
InChI_3D	1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h7,9,12,14-15,17H,3-6,8,10-11,13,16H2,1-2H3/b9-7-,14-12-,17-15-
AuxInfo	1/0/N:7,8,14,15,13,17,6,16,5,12,11,4,10,2,3,9,1/rA:47nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s3;s5s10;s4;s6;s7s13;s8;s12;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;1,-3.4641,0;.5,-4.3301,0;-2.5,-4.3301,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;.5,2.5981,0;-.5,-4.3301,0;-1.5,-4.3301,0;3.5,2.5981,0;1.5,2.5981,0;2.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.5,-3.4641,0;.75,-4.7631,0;-2.5,-3.8301,0;-2.5,-4.8301,0;-3,-4.3301,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;.5,2.0981,0;.5,3.0981,0;-.5,-3.8301,0;-.5,-4.8301,0;-1.5,-4.8301,0;-1.5,-3.8301,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;2.5,3.0981,0;2.5,2.0981,0;
Duplicates	ChEBI192953
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192953.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192953.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192953.sdf