CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191282 (105119)

Formula C₃₅H₇₀O₂

MW 522.94

InChIKey CEQDKMZQTXZMPE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 106

Rotat_Bonds 33

Unbranched_Chain 19

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 15.72

logP 12.6625

PSA 26.3

MR 171.644

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.86572

PM7_Total_Energy_ev -5839.1396

PM7_Electronic_Energy_ev -63743.36661

PM7_Dipole_Debye 2.44093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.629

PM7_LUMO_Energy_ev 1.032

PM7_COSMO_Area_square_ang 650.99

PM7_COSMO_Volue_cubic_ang 829.02

PM7_Electron_Affinity_ev -1.032

PM7_Ionization_Energy_ev 10.629

PM7_Energy_Gap_ev 11.661

PM7_Global_Hardness_ev 5.8305

PM7_Global_Softness_ev 0.17151187719749592

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -1.457625

PM7_Electrophilicity_ev 1.974582132750193

OPENEYE_Name octadecyl heptadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC

InChI 1/C35H70O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-37-35(36)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3

InChI_3D 1S/C35H70O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-37-35(36)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3

AuxInfo 1/0/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,24,23,26,25,27,28,22,29,19,30,16,31,13,32,10,33,7,34,4,35,1,36,37/rA:107nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;d1;s1s35;s2;s2;s2;s3;s3;s3;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;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;/rC:;-8,-13.8564,0;8.5,16.4545,0;-.5,-.866,0;-7.5,-12.9904,0;8,15.5885,0;-1,-1.7321,0;-7,-12.1244,0;7.5,14.7224,0;-1.5,-2.5981,0;-6.5,-11.2583,0;7,13.8564,0;-2,-3.4641,0;-6,-10.3923,0;6.5,12.9904,0;-2.5,-4.3301,0;-5.5,-9.5263,0;6,12.1244,0;-3,-5.1962,0;-5,-8.6603,0;5.5,11.2583,0;-3.5,-6.0622,0;-4.5,-7.7942,0;5,10.3923,0;-4,-6.9282,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-8.25,-14.2894,0;8.933,16.2045,0;8.067,16.7045,0;8.75,16.8875,0;-.933,-.616,0;-.067,-1.116,0;-7.067,-13.2404,0;-7.933,-12.7404,0;7.567,15.8385,0;8.433,15.3385,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.567,-12.3744,0;-7.433,-11.8744,0;7.067,14.9724,0;7.933,14.4724,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.067,-11.5083,0;-6.933,-11.0083,0;6.567,14.1064,0;7.433,13.6064,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-5.567,-10.6423,0;-6.433,-10.1423,0;6.933,12.7404,0;6.067,13.2404,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.067,-9.7763,0;-5.933,-9.2763,0;6.433,11.8744,0;5.567,12.3744,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;5.933,11.0083,0;5.067,11.5083,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;5.433,10.1423,0;4.567,10.6423,0;-4.433,-6.6782,0;-3.567,-7.1782,0;4.933,9.2763,0;4.067,9.7763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates ChEBI191282

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191282.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191282.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191282.sdf

Formula	C₃₅H₇₀O₂
MW	522.94
InChIKey	CEQDKMZQTXZMPE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	106
Rotat_Bonds	33
Unbranched_Chain	19
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	15.72
logP	12.6625
PSA	26.3
MR	171.644
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.86572
PM7_Total_Energy_ev	-5839.1396
PM7_Electronic_Energy_ev	-63743.36661
PM7_Dipole_Debye	2.44093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.629
PM7_LUMO_Energy_ev	1.032
PM7_COSMO_Area_square_ang	650.99
PM7_COSMO_Volue_cubic_ang	829.02
PM7_Electron_Affinity_ev	-1.032
PM7_Ionization_Energy_ev	10.629
PM7_Energy_Gap_ev	11.661
PM7_Global_Hardness_ev	5.8305
PM7_Global_Softness_ev	0.17151187719749592
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-1.457625
PM7_Electrophilicity_ev	1.974582132750193
OPENEYE_Name	octadecyl heptadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC
InChI	1/C35H70O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-37-35(36)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChI_3D	1S/C35H70O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-37-35(36)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
AuxInfo	1/0/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,24,23,26,25,27,28,22,29,19,30,16,31,13,32,10,33,7,34,4,35,1,36,37/rA:107nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;d1;s1s35;s2;s2;s2;s3;s3;s3;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;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;/rC:;-8,-13.8564,0;8.5,16.4545,0;-.5,-.866,0;-7.5,-12.9904,0;8,15.5885,0;-1,-1.7321,0;-7,-12.1244,0;7.5,14.7224,0;-1.5,-2.5981,0;-6.5,-11.2583,0;7,13.8564,0;-2,-3.4641,0;-6,-10.3923,0;6.5,12.9904,0;-2.5,-4.3301,0;-5.5,-9.5263,0;6,12.1244,0;-3,-5.1962,0;-5,-8.6603,0;5.5,11.2583,0;-3.5,-6.0622,0;-4.5,-7.7942,0;5,10.3923,0;-4,-6.9282,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-8.25,-14.2894,0;8.933,16.2045,0;8.067,16.7045,0;8.75,16.8875,0;-.933,-.616,0;-.067,-1.116,0;-7.067,-13.2404,0;-7.933,-12.7404,0;7.567,15.8385,0;8.433,15.3385,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.567,-12.3744,0;-7.433,-11.8744,0;7.067,14.9724,0;7.933,14.4724,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.067,-11.5083,0;-6.933,-11.0083,0;6.567,14.1064,0;7.433,13.6064,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-5.567,-10.6423,0;-6.433,-10.1423,0;6.933,12.7404,0;6.067,13.2404,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.067,-9.7763,0;-5.933,-9.2763,0;6.433,11.8744,0;5.567,12.3744,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;5.933,11.0083,0;5.067,11.5083,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;5.433,10.1423,0;4.567,10.6423,0;-4.433,-6.6782,0;-3.567,-7.1782,0;4.933,9.2763,0;4.067,9.7763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	ChEBI191282
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191282.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191282.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191282.sdf