CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46697 (13671)

Formula C₁₈H₃₆

MW 252.48

InChIKey VBDYOHYDAONYJK-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 9.09

logP 7.0438

PSA 0

MR 88.166

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.18512

PM7_Total_Energy_ev -2698.57613

PM7_Electronic_Energy_ev -21098.47671

PM7_Dipole_Debye 0.10209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev 1.244

PM7_COSMO_Area_square_ang 374.63

PM7_COSMO_Volue_cubic_ang 407.9

PM7_Electron_Affinity_ev -1.244

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 10.787

PM7_Global_Hardness_ev 5.3935

PM7_Global_Softness_ev 0.18540836191712246

PM7_Chemical_Potential_ev -4.1495

PM7_Electronigativity_ev 4.1495

PM7_Back_Donation_Energy_ev -1.348375

PM7_Electrophilicity_ev 1.596213057383888

OPENEYE_Name (~{E})-octadec-7-ene

SMILES C(=CCCCCCCCCCC)CCCCCC

Canonical_SMILES CCCCCCCCCC/C=C/CCCCCC

InChI 1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3

InChI_3D 1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13+

AuxInfo 1/0/N:3,4,7,8,11,12,13,15,9,17,5,18,1,16,2,14,6,10/rA:54nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12;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;-3,5.1962,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;3.567,-8.9103,0;4.433,-8.4103,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;

Duplicates ChEBI46697;ChEBI46698

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46697.sdf

Formula	C₁₈H₃₆
MW	252.48
InChIKey	VBDYOHYDAONYJK-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	9.09
logP	7.0438
PSA	0
MR	88.166
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.18512
PM7_Total_Energy_ev	-2698.57613
PM7_Electronic_Energy_ev	-21098.47671
PM7_Dipole_Debye	0.10209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	1.244
PM7_COSMO_Area_square_ang	374.63
PM7_COSMO_Volue_cubic_ang	407.9
PM7_Electron_Affinity_ev	-1.244
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	10.787
PM7_Global_Hardness_ev	5.3935
PM7_Global_Softness_ev	0.18540836191712246
PM7_Chemical_Potential_ev	-4.1495
PM7_Electronigativity_ev	4.1495
PM7_Back_Donation_Energy_ev	-1.348375
PM7_Electrophilicity_ev	1.596213057383888
OPENEYE_Name	(~{E})-octadec-7-ene
SMILES	C(=CCCCCCCCCCC)CCCCCC
Canonical_SMILES	CCCCCCCCCC/C=C/CCCCCC
InChI	1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3
InChI_3D	1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13+
AuxInfo	1/0/N:3,4,7,8,11,12,13,15,9,17,5,18,1,16,2,14,6,10/rA:54nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12;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;-3,5.1962,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;3.567,-8.9103,0;4.433,-8.4103,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;
Duplicates	ChEBI46697;ChEBI46698
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46697.sdf