CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189538 (103747)

Formula C₂₈H₅₅NO₃

MW 453.75

InChIKey HFJACIFXJWXLFZ-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 86

Rotat_Bonds 27

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 9.45

logP 8.0455

PSA 66.4

MR 141.074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.39827

PM7_Total_Energy_ev -5257.11598

PM7_Electronic_Energy_ev -52262.6176

PM7_Dipole_Debye 3.61596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev 0.599

PM7_COSMO_Area_square_ang 546.01

PM7_COSMO_Volue_cubic_ang 680.51

PM7_Electron_Affinity_ev -0.599

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 10.04

PM7_Global_Hardness_ev 5.02

PM7_Global_Softness_ev 0.199203187250996

PM7_Chemical_Potential_ev -4.421

PM7_Electronigativity_ev 4.421

PM7_Back_Donation_Energy_ev -1.255

PM7_Electrophilicity_ev 1.9467371513944223

OPENEYE_Name ~{N}-[(1~{S})-1-(hydroxymethyl)-2-oxo-heptadecyl]decanamide

SMILES C(=O)(CCCCCCCCCCCCCCC)C(CO)NC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)[C@@H](NC(=O)CCCCCCCCC)CO

InChI 1/C28H55NO3/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-27(31)26(25-30)29-28(32)24-22-20-17-10-8-6-4-2/h26,30H,3-25H2,1-2H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H55NO3/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-27(31)26(25-30)29-28(32)24-22-20-17-10-8-6-4-2/h26,30H,3-25H2,1-2H3,(H,29,32)/t26-/m0/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,22,24,26,25,23,21,18,17,13,14,9,10,5,6,27,28,1,2,29,32,30,31/F:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16;s17;s20;s21;s22;s23;s24s25;;s1s27;s2s28;d1;d2;s27;s3;s3;s3;s4;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;s29;s32;/rC:;.366,2.366,0;8.1603,6.866,0;-7.5,-12.9904,0;-.5,-.866,0;1.2321,2.866,0;7.2942,6.366,0;-7,-12.1244,0;-1,-1.7321,0;2.0981,3.366,0;6.4282,5.866,0;-6.5,-11.2583,0;-1.5,-2.5981,0;2.9641,3.866,0;5.5622,5.366,0;-6,-10.3923,0;-2,-3.4641,0;3.8301,4.366,0;4.6962,4.866,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-1,1.7321,0;-.5,.866,0;.366,1.366,0;1,0,0;-.5,2.866,0;-1.5,2.5981,0;8.4103,6.433,0;7.9103,7.299,0;8.5933,7.116,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;.9821,3.299,0;1.4821,2.433,0;7.0442,6.799,0;7.5442,5.933,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;2.3481,2.933,0;1.8481,3.799,0;6.1782,6.299,0;6.6782,5.433,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;3.2141,3.433,0;2.7141,4.299,0;5.3122,5.799,0;5.8122,4.933,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;4.0801,3.933,0;3.5801,4.799,0;4.4462,5.299,0;4.9462,4.433,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;.799,1.116,0;-2,2.5981,0;

Duplicates ChEBI189538

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189538.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189538.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189538.sdf

Formula	C₂₈H₅₅NO₃
MW	453.75
InChIKey	HFJACIFXJWXLFZ-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	86
Rotat_Bonds	27
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	9.45
logP	8.0455
PSA	66.4
MR	141.074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.39827
PM7_Total_Energy_ev	-5257.11598
PM7_Electronic_Energy_ev	-52262.6176
PM7_Dipole_Debye	3.61596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	0.599
PM7_COSMO_Area_square_ang	546.01
PM7_COSMO_Volue_cubic_ang	680.51
PM7_Electron_Affinity_ev	-0.599
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	10.04
PM7_Global_Hardness_ev	5.02
PM7_Global_Softness_ev	0.199203187250996
PM7_Chemical_Potential_ev	-4.421
PM7_Electronigativity_ev	4.421
PM7_Back_Donation_Energy_ev	-1.255
PM7_Electrophilicity_ev	1.9467371513944223
OPENEYE_Name	~{N}-[(1~{S})-1-(hydroxymethyl)-2-oxo-heptadecyl]decanamide
SMILES	C(=O)(CCCCCCCCCCCCCCC)C(CO)NC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)[C@@H](NC(=O)CCCCCCCCC)CO
InChI	1/C28H55NO3/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-27(31)26(25-30)29-28(32)24-22-20-17-10-8-6-4-2/h26,30H,3-25H2,1-2H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H55NO3/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-27(31)26(25-30)29-28(32)24-22-20-17-10-8-6-4-2/h26,30H,3-25H2,1-2H3,(H,29,32)/t26-/m0/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,22,24,26,25,23,21,18,17,13,14,9,10,5,6,27,28,1,2,29,32,30,31/F:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16;s17;s20;s21;s22;s23;s24s25;;s1s27;s2s28;d1;d2;s27;s3;s3;s3;s4;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;s29;s32;/rC:;.366,2.366,0;8.1603,6.866,0;-7.5,-12.9904,0;-.5,-.866,0;1.2321,2.866,0;7.2942,6.366,0;-7,-12.1244,0;-1,-1.7321,0;2.0981,3.366,0;6.4282,5.866,0;-6.5,-11.2583,0;-1.5,-2.5981,0;2.9641,3.866,0;5.5622,5.366,0;-6,-10.3923,0;-2,-3.4641,0;3.8301,4.366,0;4.6962,4.866,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-1,1.7321,0;-.5,.866,0;.366,1.366,0;1,0,0;-.5,2.866,0;-1.5,2.5981,0;8.4103,6.433,0;7.9103,7.299,0;8.5933,7.116,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;.9821,3.299,0;1.4821,2.433,0;7.0442,6.799,0;7.5442,5.933,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;2.3481,2.933,0;1.8481,3.799,0;6.1782,6.299,0;6.6782,5.433,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;3.2141,3.433,0;2.7141,4.299,0;5.3122,5.799,0;5.8122,4.933,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;4.0801,3.933,0;3.5801,4.799,0;4.4462,5.299,0;4.9462,4.433,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,.616,0;.799,1.116,0;-2,2.5981,0;
Duplicates	ChEBI189538
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189538.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189538.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189538.sdf