CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189314 (103561)

Formula C₂₆H₅₁NO₄

MW 441.69

InChIKey OBPINUBELRNMIF-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 25

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 9.68

logP 8.0968

PSA 64.63

MR 132.857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.58699

PM7_Total_Energy_ev -5252.78043

PM7_Electronic_Energy_ev -47349.70009

PM7_Dipole_Debye 3.99564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.912

PM7_LUMO_Energy_ev 0.737

PM7_COSMO_Area_square_ang 550.59

PM7_COSMO_Volue_cubic_ang 642.32

PM7_Electron_Affinity_ev -0.737

PM7_Ionization_Energy_ev 9.912

PM7_Energy_Gap_ev 10.649

PM7_Global_Hardness_ev 5.3245

PM7_Global_Softness_ev 0.187811062071556

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.331125

PM7_Electrophilicity_ev 1.9762565733871724

OPENEYE_Name octadecyl (2~{S})-2-(butoxycarbonylamino)propanoate

SMILES C(=O)(C(C)NC(=O)OCCCC)OCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](NC(=O)OCCCC)C

InChI 1/C26H51NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30-25(28)24(3)27-26(29)31-22-7-5-2/h24H,4-23H2,1-3H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H51NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30-25(28)24(3)27-26(29)31-22-7-5-2/h24H,4-23H2,1-3H3,(H,27,29)/t24-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,22,9,10,11,12,13,14,15,16,17,18,19,20,21,23,25,24,26,1,2,27,28,29,30,31/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s7;s21;s23;s22;s1s5;s2s26;d1;d2;s1s24;s2s25;s3;s3;s3;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;s27;/rC:;.366,-2.366,0;8.5,16.4545,0;1.2321,-6.866,0;-1,-1.7321,0;8,15.5885,0;1.2321,-5.866,0;7.5,14.7224,0;7,13.8564,0;6.5,12.9904,0;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;1,3.4641,0;1.2321,-4.866,0;.5,2.5981,0;0,1.7321,0;1.2321,-3.866,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,-2.866,0;-.5,.866,0;1.2321,-2.866,0;8.933,16.2045,0;8.067,16.7045,0;8.75,16.8875,0;1.7321,-6.866,0;.7321,-6.866,0;1.2321,-7.366,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.433,-1.4821,0;7.567,15.8385,0;8.433,15.3385,0;.7321,-5.866,0;1.7321,-5.866,0;7.067,14.9724,0;7.933,14.4724,0;6.567,14.1064,0;7.433,13.6064,0;6.933,12.7404,0;6.067,13.2404,0;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;1.433,3.2141,0;.567,3.7141,0;.7321,-4.866,0;1.7321,-4.866,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;.7321,-3.866,0;1.7321,-3.866,0;-.933,-.616,0;.799,-1.116,0;

Duplicates ChEBI189314

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189314.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189314.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189314.sdf

Formula	C₂₆H₅₁NO₄
MW	441.69
InChIKey	OBPINUBELRNMIF-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	25
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	9.68
logP	8.0968
PSA	64.63
MR	132.857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.58699
PM7_Total_Energy_ev	-5252.78043
PM7_Electronic_Energy_ev	-47349.70009
PM7_Dipole_Debye	3.99564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.912
PM7_LUMO_Energy_ev	0.737
PM7_COSMO_Area_square_ang	550.59
PM7_COSMO_Volue_cubic_ang	642.32
PM7_Electron_Affinity_ev	-0.737
PM7_Ionization_Energy_ev	9.912
PM7_Energy_Gap_ev	10.649
PM7_Global_Hardness_ev	5.3245
PM7_Global_Softness_ev	0.187811062071556
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.331125
PM7_Electrophilicity_ev	1.9762565733871724
OPENEYE_Name	octadecyl (2~{S})-2-(butoxycarbonylamino)propanoate
SMILES	C(=O)(C(C)NC(=O)OCCCC)OCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](NC(=O)OCCCC)C
InChI	1/C26H51NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30-25(28)24(3)27-26(29)31-22-7-5-2/h24H,4-23H2,1-3H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H51NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30-25(28)24(3)27-26(29)31-22-7-5-2/h24H,4-23H2,1-3H3,(H,27,29)/t24-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,22,9,10,11,12,13,14,15,16,17,18,19,20,21,23,25,24,26,1,2,27,28,29,30,31/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s7;s21;s23;s22;s1s5;s2s26;d1;d2;s1s24;s2s25;s3;s3;s3;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;s27;/rC:;.366,-2.366,0;8.5,16.4545,0;1.2321,-6.866,0;-1,-1.7321,0;8,15.5885,0;1.2321,-5.866,0;7.5,14.7224,0;7,13.8564,0;6.5,12.9904,0;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;1,3.4641,0;1.2321,-4.866,0;.5,2.5981,0;0,1.7321,0;1.2321,-3.866,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,-2.866,0;-.5,.866,0;1.2321,-2.866,0;8.933,16.2045,0;8.067,16.7045,0;8.75,16.8875,0;1.7321,-6.866,0;.7321,-6.866,0;1.2321,-7.366,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.433,-1.4821,0;7.567,15.8385,0;8.433,15.3385,0;.7321,-5.866,0;1.7321,-5.866,0;7.067,14.9724,0;7.933,14.4724,0;6.567,14.1064,0;7.433,13.6064,0;6.933,12.7404,0;6.067,13.2404,0;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;1.433,3.2141,0;.567,3.7141,0;.7321,-4.866,0;1.7321,-4.866,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;.7321,-3.866,0;1.7321,-3.866,0;-.933,-.616,0;.799,-1.116,0;
Duplicates	ChEBI189314
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189314.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189314.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189314.sdf