CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29074_s0 (8576)

Formula C₄₁H₇₄O₂

MW 599.03

InChIKey UMGKAWSVZSRORY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 30

Unbranched_Chain 15

Chiral_Centers 1

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 12.58

logP 13.963

PSA 26.3

MR 198.59

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.97954

PM7_Total_Energy_ev -6628.47658

PM7_Electronic_Energy_ev -84094.84278

PM7_Dipole_Debye 2.44072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev 1.113

PM7_COSMO_Area_square_ang 657.04

PM7_COSMO_Volue_cubic_ang 952.87

PM7_Electron_Affinity_ev -1.113

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 10.097

PM7_Global_Hardness_ev 5.0485

PM7_Global_Softness_ev 0.19807863721897592

PM7_Chemical_Potential_ev -3.9355

PM7_Electronigativity_ev 3.9355

PM7_Back_Donation_Energy_ev -1.262125

PM7_Electrophilicity_ev 1.5339368376745568

OPENEYE_Name [(3~{R},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hexadecanoate

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOC(=O)CCCCCCCCCCCCCCC)C)C)C

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OCC[C@@H](CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)C

InChI 1/C41H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33-41(42)43-35-34-40(7)32-24-31-39(6)30-23-29-38(5)28-22-27-37(4)26-21-25-36(2)3/h25,27,29,31,40H,8-24,26,28,30,32-35H2,1-7H3

InChI_3D 1S/C41H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33-41(42)43-35-34-40(7)32-24-31-39(6)30-23-29-38(5)28-22-27-37(4)26-21-25-36(2)3/h25,27,29,31,40H,8-24,26,28,30,32-35H2,1-7H3/b37-27+,38-29+,39-31-/t40-/m1/s1

AuxInfo 1/0/N:15,10,11,12,13,14,16,25,28,30,32,34,36,38,37,35,33,31,29,27,17,18,19,20,1,21,2,22,3,23,4,26,24,39,40,5,6,7,8,41,9,42,43/E:(2,3)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;s5;s5;s6;s7;s8;;;s1;s2;s3;s4;s6s17;s7s18;s8s19;s9;s15;s20;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;s39;s16s26s39;d9;s9s40;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;s37;s37;s38;s38;s39;s39;s40;s40;s41;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-7,3.4641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-14.5,-9.5263,0;-6.866,7.4282,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-7.5,2.5981,0;-14,-8.6602,0;-5.5,7.7942,0;-8,1.7321,0;-13.5,-7.7942,0;-8.5,.866,0;-13,-6.9282,0;-9,0,0;-12.5,-6.0622,0;-9.5,-.866,0;-12,-5.1961,0;-10,-1.732,0;-11.5,-4.3301,0;-10.5,-2.5981,0;-11,-3.4641,0;-6.5,6.0622,0;-7,5.1962,0;-6,6.9282,0;-6,3.4641,0;-7.5,4.3301,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-14.067,-9.7763,0;-14.933,-9.2763,0;-14.75,-9.9593,0;-7.116,6.9952,0;-6.616,7.8612,0;-7.299,7.6782,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,8.4103,0;-5.433,8.9103,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-7.067,2.3481,0;-7.933,2.8481,0;-14.433,-8.4102,0;-13.567,-8.9102,0;-5.067,7.5442,0;-5.933,8.0442,0;-7.567,1.4821,0;-8.433,1.9821,0;-13.933,-7.5442,0;-13.067,-8.0442,0;-8.067,.616,0;-8.933,1.116,0;-13.433,-6.6782,0;-12.567,-7.1782,0;-8.567,-.25,0;-9.433,.25,0;-12.933,-5.8122,0;-12.067,-6.3122,0;-9.067,-1.116,0;-9.933,-.616,0;-12.433,-4.9461,0;-11.567,-5.4461,0;-9.567,-1.982,0;-10.433,-1.482,0;-11.933,-4.0801,0;-11.067,-4.5801,0;-10.067,-2.8481,0;-10.933,-2.3481,0;-11.433,-3.2141,0;-10.567,-3.7141,0;-6.933,6.3122,0;-6.067,5.8122,0;-6.567,4.9462,0;-7.433,5.4462,0;-5.567,6.6782,0;

Duplicates ChEBI29074_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29074_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29074_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29074_s0.sdf

Formula	C₄₁H₇₄O₂
MW	599.03
InChIKey	UMGKAWSVZSRORY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	30
Unbranched_Chain	15
Chiral_Centers	1
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	12.58
logP	13.963
PSA	26.3
MR	198.59
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.97954
PM7_Total_Energy_ev	-6628.47658
PM7_Electronic_Energy_ev	-84094.84278
PM7_Dipole_Debye	2.44072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	1.113
PM7_COSMO_Area_square_ang	657.04
PM7_COSMO_Volue_cubic_ang	952.87
PM7_Electron_Affinity_ev	-1.113
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	10.097
PM7_Global_Hardness_ev	5.0485
PM7_Global_Softness_ev	0.19807863721897592
PM7_Chemical_Potential_ev	-3.9355
PM7_Electronigativity_ev	3.9355
PM7_Back_Donation_Energy_ev	-1.262125
PM7_Electrophilicity_ev	1.5339368376745568
OPENEYE_Name	[(3~{R},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hexadecanoate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOC(=O)CCCCCCCCCCCCCCC)C)C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OCC[C@@H](CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)C
InChI	1/C41H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33-41(42)43-35-34-40(7)32-24-31-39(6)30-23-29-38(5)28-22-27-37(4)26-21-25-36(2)3/h25,27,29,31,40H,8-24,26,28,30,32-35H2,1-7H3
InChI_3D	1S/C41H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33-41(42)43-35-34-40(7)32-24-31-39(6)30-23-29-38(5)28-22-27-37(4)26-21-25-36(2)3/h25,27,29,31,40H,8-24,26,28,30,32-35H2,1-7H3/b37-27+,38-29+,39-31-/t40-/m1/s1
AuxInfo	1/0/N:15,10,11,12,13,14,16,25,28,30,32,34,36,38,37,35,33,31,29,27,17,18,19,20,1,21,2,22,3,23,4,26,24,39,40,5,6,7,8,41,9,42,43/E:(2,3)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;s5;s5;s6;s7;s8;;;s1;s2;s3;s4;s6s17;s7s18;s8s19;s9;s15;s20;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;s39;s16s26s39;d9;s9s40;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;s37;s37;s38;s38;s39;s39;s40;s40;s41;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-7,3.4641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-14.5,-9.5263,0;-6.866,7.4282,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-7.5,2.5981,0;-14,-8.6602,0;-5.5,7.7942,0;-8,1.7321,0;-13.5,-7.7942,0;-8.5,.866,0;-13,-6.9282,0;-9,0,0;-12.5,-6.0622,0;-9.5,-.866,0;-12,-5.1961,0;-10,-1.732,0;-11.5,-4.3301,0;-10.5,-2.5981,0;-11,-3.4641,0;-6.5,6.0622,0;-7,5.1962,0;-6,6.9282,0;-6,3.4641,0;-7.5,4.3301,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-14.067,-9.7763,0;-14.933,-9.2763,0;-14.75,-9.9593,0;-7.116,6.9952,0;-6.616,7.8612,0;-7.299,7.6782,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,8.4103,0;-5.433,8.9103,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-7.067,2.3481,0;-7.933,2.8481,0;-14.433,-8.4102,0;-13.567,-8.9102,0;-5.067,7.5442,0;-5.933,8.0442,0;-7.567,1.4821,0;-8.433,1.9821,0;-13.933,-7.5442,0;-13.067,-8.0442,0;-8.067,.616,0;-8.933,1.116,0;-13.433,-6.6782,0;-12.567,-7.1782,0;-8.567,-.25,0;-9.433,.25,0;-12.933,-5.8122,0;-12.067,-6.3122,0;-9.067,-1.116,0;-9.933,-.616,0;-12.433,-4.9461,0;-11.567,-5.4461,0;-9.567,-1.982,0;-10.433,-1.482,0;-11.933,-4.0801,0;-11.067,-4.5801,0;-10.067,-2.8481,0;-10.933,-2.3481,0;-11.433,-3.2141,0;-10.567,-3.7141,0;-6.933,6.3122,0;-6.067,5.8122,0;-6.567,4.9462,0;-7.433,5.4462,0;-5.567,6.6782,0;
Duplicates	ChEBI29074_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29074_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29074_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29074_s0.sdf