CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191283 (105120)

Formula C₃₇H₇₄O₄

MW 582.99

InChIKey ALBMTLREXAADKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 37

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 14.56

logP 11.6499

PSA 55.76

MR 183.505

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.59504

PM7_Total_Energy_ev -6728.90745

PM7_Electronic_Energy_ev -74933.60753

PM7_Dipole_Debye 3.62007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.045

PM7_LUMO_Energy_ev 1.133

PM7_COSMO_Area_square_ang 702.86

PM7_COSMO_Volue_cubic_ang 898.93

PM7_Electron_Affinity_ev -1.133

PM7_Ionization_Energy_ev 10.045

PM7_Energy_Gap_ev 11.178

PM7_Global_Hardness_ev 5.589

PM7_Global_Softness_ev 0.1789228842368939

PM7_Chemical_Potential_ev -4.456

PM7_Electronigativity_ev 4.456

PM7_Back_Donation_Energy_ev -1.39725

PM7_Electrophilicity_ev 1.776340669171587

OPENEYE_Name [(1~{S})-1-(hexadecoxymethyl)-2-hydroxy-ethyl] octadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCC)OC(CO)COCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO

InChI 1/C37H74O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36,38H,3-35H2,1-2H3

InChI_3D 1S/C37H74O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36,38H,3-35H2,1-2H3/t36-/m0/s1

AuxInfo 1/0/N:2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,25,22,28,19,29,16,30,13,31,10,32,7,33,4,34,35,36,37,1,39,38,41,40/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s27;s28;s29;s30;s31;s32;s33;;;s35s36;d1;s35;s1s37;s34s36;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;s36;s36;s37;s39;/rC:;-8.5,-14.7224,0;-15.5885,10.732,0;-.5,-.866,0;-8,-13.8564,0;-14.7224,10.232,0;-1,-1.7321,0;-7.5,-12.9904,0;-13.8564,9.732,0;-1.5,-2.5981,0;-7,-12.1244,0;-12.9904,9.232,0;-2,-3.4641,0;-6.5,-11.2583,0;-12.1244,8.732,0;-2.5,-4.3301,0;-6,-10.3923,0;-11.2583,8.232,0;-3,-5.1962,0;-5.5,-9.5263,0;-10.3923,7.732,0;-3.5,-6.0622,0;-5,-8.6603,0;-9.5263,7.232,0;-4,-6.9282,0;-4.5,-7.7942,0;-8.6603,6.7321,0;-7.7942,6.2321,0;-6.9282,5.7321,0;-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;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;1.7321,.7321,0;-.5,.866,0;-1.7321,2.7321,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-15.3385,11.1651,0;-15.8385,10.299,0;-16.0215,10.982,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-14.9724,9.799,0;-14.4724,10.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-14.1064,9.299,0;-13.6064,10.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-13.2404,8.799,0;-12.7404,9.6651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-12.3744,8.299,0;-11.8744,9.1651,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-11.5083,7.799,0;-11.0083,8.6651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-10.6423,7.299,0;-10.1423,8.1651,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-9.2763,7.6651,0;-9.7763,6.799,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-8.4103,7.1651,0;-8.9103,6.299,0;-7.5442,6.6651,0;-8.0442,5.799,0;-6.6782,6.1651,0;-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;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;2.1651,.9821,0;

Duplicates ChEBI191283

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191283.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191283.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191283.sdf

Formula	C₃₇H₇₄O₄
MW	582.99
InChIKey	ALBMTLREXAADKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	37
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	14.56
logP	11.6499
PSA	55.76
MR	183.505
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.59504
PM7_Total_Energy_ev	-6728.90745
PM7_Electronic_Energy_ev	-74933.60753
PM7_Dipole_Debye	3.62007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.045
PM7_LUMO_Energy_ev	1.133
PM7_COSMO_Area_square_ang	702.86
PM7_COSMO_Volue_cubic_ang	898.93
PM7_Electron_Affinity_ev	-1.133
PM7_Ionization_Energy_ev	10.045
PM7_Energy_Gap_ev	11.178
PM7_Global_Hardness_ev	5.589
PM7_Global_Softness_ev	0.1789228842368939
PM7_Chemical_Potential_ev	-4.456
PM7_Electronigativity_ev	4.456
PM7_Back_Donation_Energy_ev	-1.39725
PM7_Electrophilicity_ev	1.776340669171587
OPENEYE_Name	[(1~{S})-1-(hexadecoxymethyl)-2-hydroxy-ethyl] octadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)OC(CO)COCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO
InChI	1/C37H74O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36,38H,3-35H2,1-2H3
InChI_3D	1S/C37H74O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36,38H,3-35H2,1-2H3/t36-/m0/s1
AuxInfo	1/0/N:2,3,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,25,22,28,19,29,16,30,13,31,10,32,7,33,4,34,35,36,37,1,39,38,41,40/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s27;s28;s29;s30;s31;s32;s33;;;s35s36;d1;s35;s1s37;s34s36;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;s36;s36;s37;s39;/rC:;-8.5,-14.7224,0;-15.5885,10.732,0;-.5,-.866,0;-8,-13.8564,0;-14.7224,10.232,0;-1,-1.7321,0;-7.5,-12.9904,0;-13.8564,9.732,0;-1.5,-2.5981,0;-7,-12.1244,0;-12.9904,9.232,0;-2,-3.4641,0;-6.5,-11.2583,0;-12.1244,8.732,0;-2.5,-4.3301,0;-6,-10.3923,0;-11.2583,8.232,0;-3,-5.1962,0;-5.5,-9.5263,0;-10.3923,7.732,0;-3.5,-6.0622,0;-5,-8.6603,0;-9.5263,7.232,0;-4,-6.9282,0;-4.5,-7.7942,0;-8.6603,6.7321,0;-7.7942,6.2321,0;-6.9282,5.7321,0;-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;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;1.7321,.7321,0;-.5,.866,0;-1.7321,2.7321,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-15.3385,11.1651,0;-15.8385,10.299,0;-16.0215,10.982,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-14.9724,9.799,0;-14.4724,10.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-14.1064,9.299,0;-13.6064,10.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-13.2404,8.799,0;-12.7404,9.6651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-12.3744,8.299,0;-11.8744,9.1651,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-11.5083,7.799,0;-11.0083,8.6651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-10.6423,7.299,0;-10.1423,8.1651,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-9.2763,7.6651,0;-9.7763,6.799,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-8.4103,7.1651,0;-8.9103,6.299,0;-7.5442,6.6651,0;-8.0442,5.799,0;-6.6782,6.1651,0;-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;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;2.1651,.9821,0;
Duplicates	ChEBI191283
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191283.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191283.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191283.sdf