CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50574 (14435)

Formula C₁₈H₃₆

MW 252.48

InChIKey KUQIWULJSBTNPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 18

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 9.22

logP 7.0438

PSA 0

MR 88.166

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.01768

PM7_Total_Energy_ev -2698.65169

PM7_Electronic_Energy_ev -19153.48789

PM7_Dipole_Debye 0.05905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev 1.224

PM7_COSMO_Area_square_ang 391.66

PM7_COSMO_Volue_cubic_ang 400.52

PM7_Electron_Affinity_ev -1.224

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 10.822

PM7_Global_Hardness_ev 5.411

PM7_Global_Softness_ev 0.18480872297172427

PM7_Chemical_Potential_ev -4.187

PM7_Electronigativity_ev 4.187

PM7_Back_Donation_Energy_ev -1.35275

PM7_Electrophilicity_ev 1.619937996673443

OPENEYE_Name (~{E})-octadec-2-ene

SMILES C(=CCCCCCCCCCCCCCCC)C

Canonical_SMILES CCCCCCCCCCCCCCC/C=C/C

InChI 1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3,5H,4,6-18H2,1-2H3

InChI_3D 1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3,5H,4,6-18H2,1-2H3/b5-3+

AuxInfo 1/0/N:3,4,1,6,2,8,5,10,7,12,9,14,11,16,13,18,15,17/rA:54nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.5,-.866,0;-.5,.866,0;7,-13.8564,0;0,-1.7321,0;6.5,-12.9904,0;.5,-2.5981,0;6,-12.1244,0;1,-3.4641,0;5.5,-11.2583,0;1.5,-4.3301,0;5,-10.3923,0;2,-5.1962,0;4.5,-9.5263,0;2.5,-6.0622,0;4,-8.6603,0;3,-6.9282,0;3.5,-7.7942,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;6.567,-14.1064,0;7.433,-13.6064,0;7.25,-14.2894,0;-.433,-1.9821,0;.433,-1.4821,0;6.933,-12.7404,0;6.067,-13.2404,0;.067,-2.8481,0;.933,-2.3481,0;6.433,-11.8744,0;5.567,-12.3744,0;.567,-3.7141,0;1.433,-3.2141,0;5.933,-11.0083,0;5.067,-11.5083,0;1.067,-4.5801,0;1.933,-4.0801,0;5.433,-10.1423,0;4.567,-10.6423,0;1.567,-5.4462,0;2.433,-4.9462,0;4.933,-9.2763,0;4.067,-9.7763,0;2.067,-6.3122,0;2.933,-5.8122,0;4.433,-8.4103,0;3.567,-8.9103,0;2.567,-7.1782,0;3.433,-6.6782,0;3.933,-7.5442,0;3.067,-8.0442,0;

Duplicates ChEBI50574

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50574.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50574.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50574.sdf

Formula	C₁₈H₃₆
MW	252.48
InChIKey	KUQIWULJSBTNPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	18
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	9.22
logP	7.0438
PSA	0
MR	88.166
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.01768
PM7_Total_Energy_ev	-2698.65169
PM7_Electronic_Energy_ev	-19153.48789
PM7_Dipole_Debye	0.05905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	1.224
PM7_COSMO_Area_square_ang	391.66
PM7_COSMO_Volue_cubic_ang	400.52
PM7_Electron_Affinity_ev	-1.224
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	10.822
PM7_Global_Hardness_ev	5.411
PM7_Global_Softness_ev	0.18480872297172427
PM7_Chemical_Potential_ev	-4.187
PM7_Electronigativity_ev	4.187
PM7_Back_Donation_Energy_ev	-1.35275
PM7_Electrophilicity_ev	1.619937996673443
OPENEYE_Name	(~{E})-octadec-2-ene
SMILES	C(=CCCCCCCCCCCCCCCC)C
Canonical_SMILES	CCCCCCCCCCCCCCC/C=C/C
InChI	1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3,5H,4,6-18H2,1-2H3
InChI_3D	1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3,5H,4,6-18H2,1-2H3/b5-3+
AuxInfo	1/0/N:3,4,1,6,2,8,5,10,7,12,9,14,11,16,13,18,15,17/rA:54nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.5,-.866,0;-.5,.866,0;7,-13.8564,0;0,-1.7321,0;6.5,-12.9904,0;.5,-2.5981,0;6,-12.1244,0;1,-3.4641,0;5.5,-11.2583,0;1.5,-4.3301,0;5,-10.3923,0;2,-5.1962,0;4.5,-9.5263,0;2.5,-6.0622,0;4,-8.6603,0;3,-6.9282,0;3.5,-7.7942,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;6.567,-14.1064,0;7.433,-13.6064,0;7.25,-14.2894,0;-.433,-1.9821,0;.433,-1.4821,0;6.933,-12.7404,0;6.067,-13.2404,0;.067,-2.8481,0;.933,-2.3481,0;6.433,-11.8744,0;5.567,-12.3744,0;.567,-3.7141,0;1.433,-3.2141,0;5.933,-11.0083,0;5.067,-11.5083,0;1.067,-4.5801,0;1.933,-4.0801,0;5.433,-10.1423,0;4.567,-10.6423,0;1.567,-5.4462,0;2.433,-4.9462,0;4.933,-9.2763,0;4.067,-9.7763,0;2.067,-6.3122,0;2.933,-5.8122,0;4.433,-8.4103,0;3.567,-8.9103,0;2.567,-7.1782,0;3.433,-6.6782,0;3.933,-7.5442,0;3.067,-8.0442,0;
Duplicates	ChEBI50574
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50574.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50574.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50574.sdf