CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188053 (102420)

Formula C₁₇H₃₂

MW 236.44

InChIKey ZNBAMGIZBRFPPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 12

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 7.47

logP 6.4297

PSA 0

MR 82.885

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.87352

PM7_Total_Energy_ev -2520.85255

PM7_Electronic_Energy_ev -18287.48185

PM7_Dipole_Debye 0.46865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev 1.045

PM7_COSMO_Area_square_ang 357.3

PM7_COSMO_Volue_cubic_ang 376.08

PM7_Electron_Affinity_ev -1.045

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 10.53

PM7_Global_Hardness_ev 5.265

PM7_Global_Softness_ev 0.1899335232668566

PM7_Chemical_Potential_ev -4.22

PM7_Electronigativity_ev 4.22

PM7_Back_Donation_Energy_ev -1.31625

PM7_Electrophilicity_ev 1.6912060778727445

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

SMILES C(=CCCC)CCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCC/C=CCCC

InChI 1/C17H32/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h7,9,15,17H,3-6,8,10-14,16H2,1-2H3

InChI_3D 1S/C17H32/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h7,9,15,17H,3-6,8,10-14,16H2,1-2H3/b9-7-,17-15-

AuxInfo 1/0/N:5,6,11,12,9,14,3,16,1,17,7,15,8,13,2,10,4/rA:49nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2s7;s3;s4;s5s9;s6;s10;s12;s13;s14;s15s16;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;1,-3.4641,0;-5,10.3923,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;.5,-2.5981,0;-4.5,9.5263,0;-2,5.1962,0;-4,8.6603,0;-2.5,6.0622,0;-3.5,7.7942,0;-3,6.9282,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-5.433,10.1423,0;-4.567,10.6423,0;-5.25,10.8253,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.433,-1.9821,0;.433,-1.4821,0;-1.933,4.0801,0;-1.067,4.5801,0;.933,-2.3481,0;.067,-2.8481,0;-4.067,9.7763,0;-4.933,9.2763,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.067,8.0442,0;-3.933,7.5442,0;-3.433,6.6782,0;-2.567,7.1782,0;

Duplicates ChEBI188053

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188053.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188053.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188053.sdf

Formula	C₁₇H₃₂
MW	236.44
InChIKey	ZNBAMGIZBRFPPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	12
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	7.47
logP	6.4297
PSA	0
MR	82.885
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.87352
PM7_Total_Energy_ev	-2520.85255
PM7_Electronic_Energy_ev	-18287.48185
PM7_Dipole_Debye	0.46865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	1.045
PM7_COSMO_Area_square_ang	357.3
PM7_COSMO_Volue_cubic_ang	376.08
PM7_Electron_Affinity_ev	-1.045
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	10.53
PM7_Global_Hardness_ev	5.265
PM7_Global_Softness_ev	0.1899335232668566
PM7_Chemical_Potential_ev	-4.22
PM7_Electronigativity_ev	4.22
PM7_Back_Donation_Energy_ev	-1.31625
PM7_Electrophilicity_ev	1.6912060778727445
OPENEYE_Name	(4~{Z},8~{Z})-heptadeca-4,8-diene
SMILES	C(=CCCC)CCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCC/C=CCCC
InChI	1/C17H32/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h7,9,15,17H,3-6,8,10-14,16H2,1-2H3
InChI_3D	1S/C17H32/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h7,9,15,17H,3-6,8,10-14,16H2,1-2H3/b9-7-,17-15-
AuxInfo	1/0/N:5,6,11,12,9,14,3,16,1,17,7,15,8,13,2,10,4/rA:49nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2s7;s3;s4;s5s9;s6;s10;s12;s13;s14;s15s16;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-1.5,2.5981,0;-.5,-.866,0;-1,3.4641,0;1,-3.4641,0;-5,10.3923,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-1.5,4.3301,0;.5,-2.5981,0;-4.5,9.5263,0;-2,5.1962,0;-4,8.6603,0;-2.5,6.0622,0;-3.5,7.7942,0;-3,6.9282,0;.5,0,0;-2,2.5981,0;-1,-.866,0;-.5,3.4641,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-5.433,10.1423,0;-4.567,10.6423,0;-5.25,10.8253,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.433,-1.9821,0;.433,-1.4821,0;-1.933,4.0801,0;-1.067,4.5801,0;.933,-2.3481,0;.067,-2.8481,0;-4.067,9.7763,0;-4.933,9.2763,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.067,8.0442,0;-3.933,7.5442,0;-3.433,6.6782,0;-2.567,7.1782,0;
Duplicates	ChEBI188053
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188053.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188053.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188053.sdf