CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187728 (102131)

Formula C₃₆H₇₀O₂

MW 534.95

InChIKey CWCJUHWQOPRDLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 33

Unbranched_Chain 20

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 15.15

logP 12.8286

PSA 26.3

MR 175.977

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.70747

PM7_Total_Energy_ev -5961.43126

PM7_Electronic_Energy_ev -67310.59028

PM7_Dipole_Debye 2.1974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev 1.096

PM7_COSMO_Area_square_ang 642.81

PM7_COSMO_Volue_cubic_ang 844.14

PM7_Electron_Affinity_ev -1.096

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 10.671

PM7_Global_Hardness_ev 5.3355

PM7_Global_Softness_ev 0.187423859057258

PM7_Chemical_Potential_ev -4.2395

PM7_Electronigativity_ev 4.2395

PM7_Back_Donation_Energy_ev -1.333875

PM7_Electrophilicity_ev 1.6843182691406615

OPENEYE_Name [(~{E})-nonadec-8-enyl] heptadecanoate

SMILES C(=CCCCCCCCOC(=O)CCCCCCCCCCCCCCCC)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OCCCCCCC/C=C/CCCCCCCCCC

InChI 1/C36H70O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h20-21H,3-19,22-35H2,1-2H3

InChI_3D 1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h20-21H,3-19,22-35H2,1-2H3/b21-20+

AuxInfo 1/0/N:4,5,9,10,14,15,19,20,24,25,26,28,21,30,16,32,11,33,6,1,2,31,7,29,12,27,17,23,22,18,34,13,35,8,36,3,37,38/rA:108nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s24;s23;s25;s27;s28;s29;s30;s31s32;s22;s34;s35;d3;s3s36;s1;s2;s4;s4;s4;s5;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;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:;-.5,-.866,0;4.5,-7.7942,0;-5,8.6603,0;12.5,6.0622,0;-.5,.866,0;0,-1.7321,0;5,-6.9282,0;-4.5,7.7942,0;12,5.1961,0;-1,1.7321,0;.5,-2.5981,0;5.5,-6.0622,0;-4,6.9282,0;11.5,4.3301,0;-1.5,2.5981,0;1,-3.4641,0;6,-5.1962,0;-3.5,6.0622,0;11,3.4641,0;-2,3.4641,0;1.5,-4.3301,0;6.5,-4.3301,0;-3,5.1962,0;10.5,2.5981,0;-2.5,4.3301,0;7,-3.4641,0;10,1.732,0;7.5,-2.5981,0;9.5,.866,0;8,-1.7321,0;9,0,0;8.5,-.866,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;5,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1,-.866,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;12.933,5.8122,0;12.067,6.3122,0;12.75,6.4952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.433,-7.1782,0;4.567,-6.6782,0;-4.067,8.0442,0;-4.933,7.5442,0;11.567,5.4461,0;12.433,4.9461,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;5.933,-6.3122,0;5.067,-5.8122,0;-3.567,7.1782,0;-4.433,6.6782,0;11.067,4.5801,0;11.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;6.433,-5.4462,0;5.567,-4.9462,0;-3.067,6.3122,0;-3.933,5.8122,0;10.567,3.7141,0;11.433,3.2141,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;6.933,-4.5801,0;6.067,-4.0801,0;-2.567,5.4462,0;-3.433,4.9462,0;10.067,2.8481,0;10.933,2.3481,0;-2.933,4.0801,0;-2.067,4.5801,0;7.433,-3.7141,0;6.567,-3.2141,0;9.567,1.982,0;10.433,1.482,0;7.933,-2.8481,0;7.067,-2.3481,0;9.067,1.116,0;9.933,.616,0;8.433,-1.9821,0;7.567,-1.4821,0;8.567,.25,0;9.433,-.25,0;8.933,-1.116,0;8.067,-.616,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;

Duplicates ChEBI187728

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187728.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187728.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187728.sdf

Formula	C₃₆H₇₀O₂
MW	534.95
InChIKey	CWCJUHWQOPRDLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	33
Unbranched_Chain	20
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	15.15
logP	12.8286
PSA	26.3
MR	175.977
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.70747
PM7_Total_Energy_ev	-5961.43126
PM7_Electronic_Energy_ev	-67310.59028
PM7_Dipole_Debye	2.1974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	1.096
PM7_COSMO_Area_square_ang	642.81
PM7_COSMO_Volue_cubic_ang	844.14
PM7_Electron_Affinity_ev	-1.096
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	10.671
PM7_Global_Hardness_ev	5.3355
PM7_Global_Softness_ev	0.187423859057258
PM7_Chemical_Potential_ev	-4.2395
PM7_Electronigativity_ev	4.2395
PM7_Back_Donation_Energy_ev	-1.333875
PM7_Electrophilicity_ev	1.6843182691406615
OPENEYE_Name	[(~{E})-nonadec-8-enyl] heptadecanoate
SMILES	C(=CCCCCCCCOC(=O)CCCCCCCCCCCCCCCC)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OCCCCCCC/C=C/CCCCCCCCCC
InChI	1/C36H70O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h20-21H,3-19,22-35H2,1-2H3
InChI_3D	1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h20-21H,3-19,22-35H2,1-2H3/b21-20+
AuxInfo	1/0/N:4,5,9,10,14,15,19,20,24,25,26,28,21,30,16,32,11,33,6,1,2,31,7,29,12,27,17,23,22,18,34,13,35,8,36,3,37,38/rA:108nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s24;s23;s25;s27;s28;s29;s30;s31s32;s22;s34;s35;d3;s3s36;s1;s2;s4;s4;s4;s5;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;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:;-.5,-.866,0;4.5,-7.7942,0;-5,8.6603,0;12.5,6.0622,0;-.5,.866,0;0,-1.7321,0;5,-6.9282,0;-4.5,7.7942,0;12,5.1961,0;-1,1.7321,0;.5,-2.5981,0;5.5,-6.0622,0;-4,6.9282,0;11.5,4.3301,0;-1.5,2.5981,0;1,-3.4641,0;6,-5.1962,0;-3.5,6.0622,0;11,3.4641,0;-2,3.4641,0;1.5,-4.3301,0;6.5,-4.3301,0;-3,5.1962,0;10.5,2.5981,0;-2.5,4.3301,0;7,-3.4641,0;10,1.732,0;7.5,-2.5981,0;9.5,.866,0;8,-1.7321,0;9,0,0;8.5,-.866,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;5,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1,-.866,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;12.933,5.8122,0;12.067,6.3122,0;12.75,6.4952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.433,-7.1782,0;4.567,-6.6782,0;-4.067,8.0442,0;-4.933,7.5442,0;11.567,5.4461,0;12.433,4.9461,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;5.933,-6.3122,0;5.067,-5.8122,0;-3.567,7.1782,0;-4.433,6.6782,0;11.067,4.5801,0;11.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;6.433,-5.4462,0;5.567,-4.9462,0;-3.067,6.3122,0;-3.933,5.8122,0;10.567,3.7141,0;11.433,3.2141,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;6.933,-4.5801,0;6.067,-4.0801,0;-2.567,5.4462,0;-3.433,4.9462,0;10.067,2.8481,0;10.933,2.3481,0;-2.933,4.0801,0;-2.067,4.5801,0;7.433,-3.7141,0;6.567,-3.2141,0;9.567,1.982,0;10.433,1.482,0;7.933,-2.8481,0;7.067,-2.3481,0;9.067,1.116,0;9.933,.616,0;8.433,-1.9821,0;7.567,-1.4821,0;8.567,.25,0;9.433,-.25,0;8.933,-1.116,0;8.067,-.616,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;
Duplicates	ChEBI187728
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187728.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187728.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187728.sdf