CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189539 (103748)

Formula C₂₆H₅₁NO₃

MW 425.69

InChIKey URVYCCDCBZCAJG-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 25

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 8.46

logP 7.2653

PSA 66.4

MR 131.46

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.02666

PM7_Total_Energy_ev -4957.19272

PM7_Electronic_Energy_ev -46928.34517

PM7_Dipole_Debye 3.64848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.426

PM7_LUMO_Energy_ev 0.605

PM7_COSMO_Area_square_ang 516.81

PM7_COSMO_Volue_cubic_ang 633.92

PM7_Electron_Affinity_ev -0.605

PM7_Ionization_Energy_ev 9.426

PM7_Energy_Gap_ev 10.031

PM7_Global_Hardness_ev 5.0155

PM7_Global_Softness_ev 0.19938191606021333

PM7_Chemical_Potential_ev -4.4105

PM7_Electronigativity_ev 4.4105

PM7_Back_Donation_Energy_ev -1.253875

PM7_Electrophilicity_ev 1.9392393829129697

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

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

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

InChI 1/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h24,28H,3-23H2,1-2H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h24,28H,3-23H2,1-2H3,(H,27,30)/t24-/m0/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,18,20,22,24,23,21,19,17,14,13,9,10,5,6,25,26,1,2,27,30,28,29/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12;s13;s16;s17;s18;s19;s20;s21;s22s23;;s1s25;s2s26;d1;d2;s25;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;s27;s30;/rC:;-.5,2.5981,0;-4,8.6603,0;-7.5,-12.9904,0;-.5,-.866,0;-1,3.4641,0;-3.5,7.7942,0;-7,-12.1244,0;-1,-1.7321,0;-1.5,4.3301,0;-3,6.9282,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-2,5.1962,0;-2.5,6.0622,0;-6,-10.3923,0;-2,-3.4641,0;-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;.366,1.366,0;-.5,.866,0;-1,1.7321,0;1,0,0;.5,2.5981,0;1.2321,1.866,0;-3.567,8.9103,0;-4.433,8.4103,0;-4.25,9.0933,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-1.433,3.2141,0;-.567,3.7141,0;-3.933,7.5442,0;-3.067,8.0442,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,4.5801,0;-1.933,4.0801,0;-3.433,6.6782,0;-2.567,7.1782,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,5.4462,0;-2.433,4.9462,0;-2.933,5.8122,0;-2.067,6.3122,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-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;.616,.933,0;.116,1.799,0;-.933,.616,0;-1.5,1.7321,0;1.6651,1.616,0;

Duplicates ChEBI189539

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189539.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189539.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189539.sdf

Formula	C₂₆H₅₁NO₃
MW	425.69
InChIKey	URVYCCDCBZCAJG-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	25
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	8.46
logP	7.2653
PSA	66.4
MR	131.46
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.02666
PM7_Total_Energy_ev	-4957.19272
PM7_Electronic_Energy_ev	-46928.34517
PM7_Dipole_Debye	3.64848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.426
PM7_LUMO_Energy_ev	0.605
PM7_COSMO_Area_square_ang	516.81
PM7_COSMO_Volue_cubic_ang	633.92
PM7_Electron_Affinity_ev	-0.605
PM7_Ionization_Energy_ev	9.426
PM7_Energy_Gap_ev	10.031
PM7_Global_Hardness_ev	5.0155
PM7_Global_Softness_ev	0.19938191606021333
PM7_Chemical_Potential_ev	-4.4105
PM7_Electronigativity_ev	4.4105
PM7_Back_Donation_Energy_ev	-1.253875
PM7_Electrophilicity_ev	1.9392393829129697
OPENEYE_Name	~{N}-[(1~{S})-1-(hydroxymethyl)-2-oxo-heptadecyl]octanamide
SMILES	C(=O)(CCCCCCCCCCCCCCC)C(CO)NC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)[C@@H](NC(=O)CCCCCCC)CO
InChI	1/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h24,28H,3-23H2,1-2H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h24,28H,3-23H2,1-2H3,(H,27,30)/t24-/m0/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,18,20,22,24,23,21,19,17,14,13,9,10,5,6,25,26,1,2,27,30,28,29/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12;s13;s16;s17;s18;s19;s20;s21;s22s23;;s1s25;s2s26;d1;d2;s25;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;s27;s30;/rC:;-.5,2.5981,0;-4,8.6603,0;-7.5,-12.9904,0;-.5,-.866,0;-1,3.4641,0;-3.5,7.7942,0;-7,-12.1244,0;-1,-1.7321,0;-1.5,4.3301,0;-3,6.9282,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-2,5.1962,0;-2.5,6.0622,0;-6,-10.3923,0;-2,-3.4641,0;-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;.366,1.366,0;-.5,.866,0;-1,1.7321,0;1,0,0;.5,2.5981,0;1.2321,1.866,0;-3.567,8.9103,0;-4.433,8.4103,0;-4.25,9.0933,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-1.433,3.2141,0;-.567,3.7141,0;-3.933,7.5442,0;-3.067,8.0442,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,4.5801,0;-1.933,4.0801,0;-3.433,6.6782,0;-2.567,7.1782,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,5.4462,0;-2.433,4.9462,0;-2.933,5.8122,0;-2.067,6.3122,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-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;.616,.933,0;.116,1.799,0;-.933,.616,0;-1.5,1.7321,0;1.6651,1.616,0;
Duplicates	ChEBI189539
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189539.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189539.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189539.sdf