CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178210 (94347)

Formula C₃₈H₇₆O₃

MW 581.02

InChIKey UOFPATPZQUWEAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 37

Unbranched_Chain 22

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 16.18

logP 13.0692

PSA 35.53

MR 187.15

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.13647

PM7_Total_Energy_ev -6583.72244

PM7_Electronic_Energy_ev -73855.58688

PM7_Dipole_Debye 3.38033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.947

PM7_LUMO_Energy_ev 1.093

PM7_COSMO_Area_square_ang 717.72

PM7_COSMO_Volue_cubic_ang 903.85

PM7_Electron_Affinity_ev -1.093

PM7_Ionization_Energy_ev 9.947

PM7_Energy_Gap_ev 11.04

PM7_Global_Hardness_ev 5.52

PM7_Global_Softness_ev 0.18115942028985507

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.38

PM7_Electrophilicity_ev 1.7752109601449275

OPENEYE_Name 2-octadecoxyethyl octadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCC)OCCOCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCOCCOC(=O)CCCCCCCCCCCCCCCCC

InChI 1/C38H76O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-36-37-41-38(39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3

InChI_3D 1S/C38H76O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-36-37-41-38(39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3

AuxInfo 1/0/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,24,23,27,26,28,25,29,22,30,19,31,16,32,13,33,10,34,7,35,4,36,38,37,1,39,41,40/rA:117nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s35;;s37;d1;s1s37;s36s38;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;s37;s38;s38;/rC:;-8.5,-14.7224,0;10,19.0526,0;-.5,-.866,0;-8,-13.8564,0;9.5,18.1865,0;-1,-1.7321,0;-7.5,-12.9904,0;9,17.3205,0;-1.5,-2.5981,0;-7,-12.1244,0;8.5,16.4545,0;-2,-3.4641,0;-6.5,-11.2583,0;8,15.5885,0;-2.5,-4.3301,0;-6,-10.3923,0;7.5,14.7224,0;-3,-5.1962,0;-5.5,-9.5263,0;7,13.8564,0;-3.5,-6.0622,0;-5,-8.6603,0;6.5,12.9904,0;-4,-6.9282,0;-4.5,-7.7942,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;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;0,1.7321,0;.5,2.5981,0;1,0,0;-.5,.866,0;1,3.4641,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;10.433,18.8026,0;9.567,19.3026,0;10.25,19.4856,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;9.067,18.4365,0;9.933,17.9365,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;8.567,17.5705,0;9.433,17.0705,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;8.067,16.7045,0;8.933,16.2045,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;8.433,15.3385,0;7.567,15.8385,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;7.933,14.4724,0;7.067,14.9724,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;7.433,13.6064,0;6.567,14.1064,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;6.933,12.7404,0;6.067,13.2404,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;6.433,11.8744,0;5.567,12.3744,0;5.933,11.0083,0;5.067,11.5083,0;5.433,10.1423,0;4.567,10.6423,0;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;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;

Duplicates ChEBI178210

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178210.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178210.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178210.sdf

Formula	C₃₈H₇₆O₃
MW	581.02
InChIKey	UOFPATPZQUWEAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	37
Unbranched_Chain	22
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	16.18
logP	13.0692
PSA	35.53
MR	187.15
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.13647
PM7_Total_Energy_ev	-6583.72244
PM7_Electronic_Energy_ev	-73855.58688
PM7_Dipole_Debye	3.38033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.947
PM7_LUMO_Energy_ev	1.093
PM7_COSMO_Area_square_ang	717.72
PM7_COSMO_Volue_cubic_ang	903.85
PM7_Electron_Affinity_ev	-1.093
PM7_Ionization_Energy_ev	9.947
PM7_Energy_Gap_ev	11.04
PM7_Global_Hardness_ev	5.52
PM7_Global_Softness_ev	0.18115942028985507
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.38
PM7_Electrophilicity_ev	1.7752109601449275
OPENEYE_Name	2-octadecoxyethyl octadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)OCCOCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOCCOC(=O)CCCCCCCCCCCCCCCCC
InChI	1/C38H76O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-36-37-41-38(39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3
InChI_3D	1S/C38H76O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-36-37-41-38(39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3
AuxInfo	1/0/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,24,23,27,26,28,25,29,22,30,19,31,16,32,13,33,10,34,7,35,4,36,38,37,1,39,41,40/rA:117nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s35;;s37;d1;s1s37;s36s38;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;s37;s38;s38;/rC:;-8.5,-14.7224,0;10,19.0526,0;-.5,-.866,0;-8,-13.8564,0;9.5,18.1865,0;-1,-1.7321,0;-7.5,-12.9904,0;9,17.3205,0;-1.5,-2.5981,0;-7,-12.1244,0;8.5,16.4545,0;-2,-3.4641,0;-6.5,-11.2583,0;8,15.5885,0;-2.5,-4.3301,0;-6,-10.3923,0;7.5,14.7224,0;-3,-5.1962,0;-5.5,-9.5263,0;7,13.8564,0;-3.5,-6.0622,0;-5,-8.6603,0;6.5,12.9904,0;-4,-6.9282,0;-4.5,-7.7942,0;6,12.1244,0;5.5,11.2583,0;5,10.3923,0;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;0,1.7321,0;.5,2.5981,0;1,0,0;-.5,.866,0;1,3.4641,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;10.433,18.8026,0;9.567,19.3026,0;10.25,19.4856,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;9.067,18.4365,0;9.933,17.9365,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;8.567,17.5705,0;9.433,17.0705,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;8.067,16.7045,0;8.933,16.2045,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;8.433,15.3385,0;7.567,15.8385,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;7.933,14.4724,0;7.067,14.9724,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;7.433,13.6064,0;6.567,14.1064,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;6.933,12.7404,0;6.067,13.2404,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;6.433,11.8744,0;5.567,12.3744,0;5.933,11.0083,0;5.067,11.5083,0;5.433,10.1423,0;4.567,10.6423,0;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;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;
Duplicates	ChEBI178210
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178210.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178210.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178210.sdf