CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191280 (105117)

Formula C₃₄H₆₆O₂

MW 506.89

InChIKey RQYBZUUZOUHUDB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 101

Rotat_Bonds 31

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 14.17

logP 12.0484

PSA 26.3

MR 166.363

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.14695

PM7_Total_Energy_ev -5661.37684

PM7_Electronic_Energy_ev -58753.11259

PM7_Dipole_Debye 2.4559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev 1.109

PM7_COSMO_Area_square_ang 634.67

PM7_COSMO_Volue_cubic_ang 791.06

PM7_Electron_Affinity_ev -1.109

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 10.664

PM7_Global_Hardness_ev 5.332

PM7_Global_Softness_ev 0.18754688672168043

PM7_Chemical_Potential_ev -4.223

PM7_Electronigativity_ev 4.223

PM7_Back_Donation_Energy_ev -1.333

PM7_Electrophilicity_ev 1.6723301762940734

OPENEYE_Name octadecyl (~{E})-hexadec-11-enoate

SMILES C(=CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC)CCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC/C=C/CCCC

InChI 1/C34H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h10,12H,3-9,11,13-33H2,1-2H3

InChI_3D 1S/C34H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h10,12H,3-9,11,13-33H2,1-2H3/b12-10+

AuxInfo 1/0/N:5,4,10,9,14,11,17,6,20,1,22,2,23,7,24,12,25,26,27,15,28,18,29,21,30,19,31,16,32,13,33,8,34,3,35,36/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6s9;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;d3;s3s34;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;/rC:;-.5,-.866,0;-10.5,-.866,0;-2,3.4641,0;-2,15.5885,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-1.5,2.5981,0;-2.5,14.7224,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-3,13.8564,0;-3.5,-.866,0;-7.5,-.866,0;-3.5,12.9904,0;-4.5,-.866,0;-6.5,-.866,0;-4,12.1244,0;-5.5,-.866,0;-4.5,11.2583,0;-5,10.3923,0;-5.5,9.5263,0;-6,8.6603,0;-6.5,7.7942,0;-7,6.9282,0;-7.5,6.0622,0;-8,5.1962,0;-8.5,4.3301,0;-9,3.4641,0;-9.5,2.5981,0;-10,1.732,0;-10.5,.866,0;-11,-1.7321,0;-11,0,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-2.433,15.8385,0;-1.567,15.3385,0;-1.75,16.0215,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,14.4724,0;-2.933,14.9724,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,13.6064,0;-3.433,14.1064,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-3.067,12.7404,0;-3.933,13.2404,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-3.567,11.8744,0;-4.433,12.3744,0;-5.5,-.366,0;-5.5,-1.366,0;-4.067,11.0083,0;-4.933,11.5083,0;-4.567,10.1423,0;-5.433,10.6423,0;-5.067,9.2763,0;-5.933,9.7763,0;-5.567,8.4103,0;-6.433,8.9103,0;-6.067,7.5442,0;-6.933,8.0442,0;-6.567,6.6782,0;-7.433,7.1782,0;-7.067,5.8122,0;-7.933,6.3122,0;-7.567,4.9462,0;-8.433,5.4462,0;-8.067,4.0801,0;-8.933,4.5801,0;-8.567,3.2141,0;-9.433,3.7141,0;-9.067,2.3481,0;-9.933,2.8481,0;-9.567,1.482,0;-10.433,1.982,0;-10.067,.616,0;-10.933,1.116,0;

Duplicates ChEBI191280

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191280.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191280.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191280.sdf

Formula	C₃₄H₆₆O₂
MW	506.89
InChIKey	RQYBZUUZOUHUDB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	101
Rotat_Bonds	31
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	14.17
logP	12.0484
PSA	26.3
MR	166.363
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.14695
PM7_Total_Energy_ev	-5661.37684
PM7_Electronic_Energy_ev	-58753.11259
PM7_Dipole_Debye	2.4559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	1.109
PM7_COSMO_Area_square_ang	634.67
PM7_COSMO_Volue_cubic_ang	791.06
PM7_Electron_Affinity_ev	-1.109
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	10.664
PM7_Global_Hardness_ev	5.332
PM7_Global_Softness_ev	0.18754688672168043
PM7_Chemical_Potential_ev	-4.223
PM7_Electronigativity_ev	4.223
PM7_Back_Donation_Energy_ev	-1.333
PM7_Electrophilicity_ev	1.6723301762940734
OPENEYE_Name	octadecyl (~{E})-hexadec-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC)CCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC/C=C/CCCC
InChI	1/C34H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h10,12H,3-9,11,13-33H2,1-2H3
InChI_3D	1S/C34H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h10,12H,3-9,11,13-33H2,1-2H3/b12-10+
AuxInfo	1/0/N:5,4,10,9,14,11,17,6,20,1,22,2,23,7,24,12,25,26,27,15,28,18,29,21,30,19,31,16,32,13,33,8,34,3,35,36/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6s9;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;d3;s3s34;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;/rC:;-.5,-.866,0;-10.5,-.866,0;-2,3.4641,0;-2,15.5885,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-1.5,2.5981,0;-2.5,14.7224,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-3,13.8564,0;-3.5,-.866,0;-7.5,-.866,0;-3.5,12.9904,0;-4.5,-.866,0;-6.5,-.866,0;-4,12.1244,0;-5.5,-.866,0;-4.5,11.2583,0;-5,10.3923,0;-5.5,9.5263,0;-6,8.6603,0;-6.5,7.7942,0;-7,6.9282,0;-7.5,6.0622,0;-8,5.1962,0;-8.5,4.3301,0;-9,3.4641,0;-9.5,2.5981,0;-10,1.732,0;-10.5,.866,0;-11,-1.7321,0;-11,0,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-2.433,15.8385,0;-1.567,15.3385,0;-1.75,16.0215,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,14.4724,0;-2.933,14.9724,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,13.6064,0;-3.433,14.1064,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-3.067,12.7404,0;-3.933,13.2404,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-3.567,11.8744,0;-4.433,12.3744,0;-5.5,-.366,0;-5.5,-1.366,0;-4.067,11.0083,0;-4.933,11.5083,0;-4.567,10.1423,0;-5.433,10.6423,0;-5.067,9.2763,0;-5.933,9.7763,0;-5.567,8.4103,0;-6.433,8.9103,0;-6.067,7.5442,0;-6.933,8.0442,0;-6.567,6.6782,0;-7.433,7.1782,0;-7.067,5.8122,0;-7.933,6.3122,0;-7.567,4.9462,0;-8.433,5.4462,0;-8.067,4.0801,0;-8.933,4.5801,0;-8.567,3.2141,0;-9.433,3.7141,0;-9.067,2.3481,0;-9.933,2.8481,0;-9.567,1.482,0;-10.433,1.982,0;-10.067,.616,0;-10.933,1.116,0;
Duplicates	ChEBI191280
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191280.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191280.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191280.sdf