CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34312 (10851)

Formula C₄₂H₈₂O₄

MW 651.11

InChIKey HUAWYSBBXLTGLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 39

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 17.66

logP 14.153

PSA 52.6

MR 206.578

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.02151

PM7_Total_Energy_ev -7452.44982

PM7_Electronic_Energy_ev -95974.55173

PM7_Dipole_Debye 3.48593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.493

PM7_LUMO_Energy_ev 1.066

PM7_COSMO_Area_square_ang 736.18

PM7_COSMO_Volue_cubic_ang 1001.59

PM7_Electron_Affinity_ev -1.066

PM7_Ionization_Energy_ev 10.493

PM7_Energy_Gap_ev 11.559

PM7_Global_Hardness_ev 5.7795

PM7_Global_Softness_ev 0.17302534821351329

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -1.444875

PM7_Electrophilicity_ev 1.9220591962972575

OPENEYE_Name [(1~{S},2~{R})-2-decanoyloxy-1-methyl-henicosyl] decanoate

SMILES C(=O)(CCCCCCCCC)OC(C)C(CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](OC(=O)CCCCCCCCC)C)OC(=O)CCCCCCCCC

InChI 1/C42H82O4/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-30-33-36-40(46-42(44)38-35-32-28-16-13-10-7-3)39(4)45-41(43)37-34-31-27-15-12-9-6-2/h39-40H,5-38H2,1-4H3

InChI_3D 1S/C42H82O4/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-30-33-36-40(46-42(44)38-35-32-28-16-13-10-7-3)39(4)45-41(43)37-34-31-27-15-12-9-6-2/h39-40H,5-38H2,1-4H3/t39-,40+/m0/s1

AuxInfo 1/0/N:5,3,4,6,11,9,10,16,14,15,21,19,20,26,24,25,27,28,29,30,31,32,33,34,35,36,22,23,37,38,17,18,39,12,13,40,7,8,41,42,1,2,43,44,45,46/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20s23;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s6;s40s41;d1;d2;s1s41;s2s42;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;/rC:;-.866,3.9641,0;-4.5,-7.7942,0;3.634,11.7583,0;-.9282,16.1244,0;.866,1.2321,0;-.5,-.866,0;-.366,4.8301,0;-4,-6.9282,0;3.134,10.8923,0;-1.4282,15.2583,0;-1,-1.7321,0;.134,5.6962,0;-3.5,-6.0622,0;2.634,10.0263,0;-1.9282,14.3923,0;-1.5,-2.5981,0;.634,6.5622,0;-3,-5.1962,0;2.134,9.1603,0;-2.4282,13.5263,0;-2,-3.4641,0;1.134,7.4282,0;-2.5,-4.3301,0;1.634,8.2942,0;-2.9282,12.6603,0;-3.4282,11.7942,0;-3.9282,10.9282,0;-4.4282,10.0622,0;-4.9282,9.1962,0;-5.4282,8.3301,0;-5.9282,7.4641,0;-6.4282,6.5981,0;-6.9282,5.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;0,1.7321,0;-.866,2.2321,0;1,0,0;-1.866,3.9641,0;-.5,.866,0;-.366,3.0981,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;3.201,12.0083,0;4.067,11.5083,0;3.884,12.1913,0;-1.3612,16.3744,0;-.4952,15.8744,0;-.6782,16.5574,0;1.116,1.6651,0;.616,.799,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-.799,5.0801,0;.067,4.5801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;3.567,10.6423,0;2.701,11.1423,0;-.9952,15.0083,0;-1.8612,15.5083,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.299,5.9462,0;.567,5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;3.067,9.7763,0;2.201,10.2763,0;-1.4952,14.1423,0;-2.3612,14.6423,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.201,6.8122,0;1.067,6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;2.567,8.9103,0;1.701,9.4103,0;-1.9952,13.2763,0;-2.8612,13.7763,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.701,7.6782,0;1.567,7.1782,0;-2.933,-4.0801,0;-2.067,-4.5801,0;2.067,8.0442,0;1.201,8.5442,0;-2.4952,12.4103,0;-3.3612,12.9103,0;-2.9952,11.5442,0;-3.8612,12.0442,0;-3.4952,10.6782,0;-4.3612,11.1782,0;-3.9952,9.8122,0;-4.8612,10.3122,0;-4.4952,8.9462,0;-5.3612,9.4462,0;-4.9952,8.0801,0;-5.8612,8.5801,0;-5.4952,7.2141,0;-6.3612,7.7141,0;-5.9952,6.3481,0;-6.8612,6.8481,0;-7.3612,5.982,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;.25,2.1651,0;-1.116,1.799,0;

Duplicates ChEBI34312

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34312.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34312.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34312.sdf

Formula	C₄₂H₈₂O₄
MW	651.11
InChIKey	HUAWYSBBXLTGLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	39
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	17.66
logP	14.153
PSA	52.6
MR	206.578
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.02151
PM7_Total_Energy_ev	-7452.44982
PM7_Electronic_Energy_ev	-95974.55173
PM7_Dipole_Debye	3.48593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.493
PM7_LUMO_Energy_ev	1.066
PM7_COSMO_Area_square_ang	736.18
PM7_COSMO_Volue_cubic_ang	1001.59
PM7_Electron_Affinity_ev	-1.066
PM7_Ionization_Energy_ev	10.493
PM7_Energy_Gap_ev	11.559
PM7_Global_Hardness_ev	5.7795
PM7_Global_Softness_ev	0.17302534821351329
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-1.444875
PM7_Electrophilicity_ev	1.9220591962972575
OPENEYE_Name	[(1~{S},2~{R})-2-decanoyloxy-1-methyl-henicosyl] decanoate
SMILES	C(=O)(CCCCCCCCC)OC(C)C(CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](OC(=O)CCCCCCCCC)C)OC(=O)CCCCCCCCC
InChI	1/C42H82O4/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-30-33-36-40(46-42(44)38-35-32-28-16-13-10-7-3)39(4)45-41(43)37-34-31-27-15-12-9-6-2/h39-40H,5-38H2,1-4H3
InChI_3D	1S/C42H82O4/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-30-33-36-40(46-42(44)38-35-32-28-16-13-10-7-3)39(4)45-41(43)37-34-31-27-15-12-9-6-2/h39-40H,5-38H2,1-4H3/t39-,40+/m0/s1
AuxInfo	1/0/N:5,3,4,6,11,9,10,16,14,15,21,19,20,26,24,25,27,28,29,30,31,32,33,34,35,36,22,23,37,38,17,18,39,12,13,40,7,8,41,42,1,2,43,44,45,46/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20s23;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s6;s40s41;d1;d2;s1s41;s2s42;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;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;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;/rC:;-.866,3.9641,0;-4.5,-7.7942,0;3.634,11.7583,0;-.9282,16.1244,0;.866,1.2321,0;-.5,-.866,0;-.366,4.8301,0;-4,-6.9282,0;3.134,10.8923,0;-1.4282,15.2583,0;-1,-1.7321,0;.134,5.6962,0;-3.5,-6.0622,0;2.634,10.0263,0;-1.9282,14.3923,0;-1.5,-2.5981,0;.634,6.5622,0;-3,-5.1962,0;2.134,9.1603,0;-2.4282,13.5263,0;-2,-3.4641,0;1.134,7.4282,0;-2.5,-4.3301,0;1.634,8.2942,0;-2.9282,12.6603,0;-3.4282,11.7942,0;-3.9282,10.9282,0;-4.4282,10.0622,0;-4.9282,9.1962,0;-5.4282,8.3301,0;-5.9282,7.4641,0;-6.4282,6.5981,0;-6.9282,5.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;0,1.7321,0;-.866,2.2321,0;1,0,0;-1.866,3.9641,0;-.5,.866,0;-.366,3.0981,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;3.201,12.0083,0;4.067,11.5083,0;3.884,12.1913,0;-1.3612,16.3744,0;-.4952,15.8744,0;-.6782,16.5574,0;1.116,1.6651,0;.616,.799,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-.799,5.0801,0;.067,4.5801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;3.567,10.6423,0;2.701,11.1423,0;-.9952,15.0083,0;-1.8612,15.5083,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.299,5.9462,0;.567,5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;3.067,9.7763,0;2.201,10.2763,0;-1.4952,14.1423,0;-2.3612,14.6423,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.201,6.8122,0;1.067,6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;2.567,8.9103,0;1.701,9.4103,0;-1.9952,13.2763,0;-2.8612,13.7763,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.701,7.6782,0;1.567,7.1782,0;-2.933,-4.0801,0;-2.067,-4.5801,0;2.067,8.0442,0;1.201,8.5442,0;-2.4952,12.4103,0;-3.3612,12.9103,0;-2.9952,11.5442,0;-3.8612,12.0442,0;-3.4952,10.6782,0;-4.3612,11.1782,0;-3.9952,9.8122,0;-4.8612,10.3122,0;-4.4952,8.9462,0;-5.3612,9.4462,0;-4.9952,8.0801,0;-5.8612,8.5801,0;-5.4952,7.2141,0;-6.3612,7.7141,0;-5.9952,6.3481,0;-6.8612,6.8481,0;-7.3612,5.982,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;.25,2.1651,0;-1.116,1.799,0;
Duplicates	ChEBI34312
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34312.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34312.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34312.sdf