CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189544 (103753)

Formula C₃₄H₆₅NO₃

MW 535.89

InChIKey ZUTNFFQGTRZIQE-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 102

Rotat_Bonds 32

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 2

XLogP3 0

XLogP 11.35

logP 10.1621

PSA 66.4

MR 169.442

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.35776

PM7_Total_Energy_ev -6129.02128

PM7_Electronic_Energy_ev -71408.0245

PM7_Dipole_Debye 3.81522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev 0.652

PM7_COSMO_Area_square_ang 598.52

PM7_COSMO_Volue_cubic_ang 803.22

PM7_Electron_Affinity_ev -0.652

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 10.051

PM7_Global_Hardness_ev 5.0255

PM7_Global_Softness_ev 0.19898517560441747

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -1.256375

PM7_Electrophilicity_ev 1.90304469704507

OPENEYE_Name (~{Z})-~{N}-[(1~{S})-1-(hydroxymethyl)-2-oxo-heptadecyl]hexadec-9-enamide

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

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

InChI 1/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,32,36H,3-13,15,17-31H2,1-2H3,(H,35,38)/f/h35H

InChI_3D 1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,32,36H,3-13,15,17-31H2,1-2H3,(H,35,38)/b16-14-/t32-/m0/s1

AuxInfo 1/1/N:6,5,12,11,18,17,23,19,26,13,28,7,30,1,32,2,31,8,29,14,27,20,25,24,21,22,15,16,9,10,33,34,3,4,35,38,36,37/F:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20s22;s21;s23;s25;s26;s27;s28;s29;s30s31;;s3s33;s4s34;d3;d4;s33;s1;s2;s5;s5;s5;s6;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;s35;s38;/rC:;-.5,-.866,0;2.634,-10.0263,0;3.5,-7.7942,0;-3,5.1962,0;2.634,-25.0263,0;-.5,.866,0;0,-1.7321,0;2.634,-11.0263,0;3,-6.9282,0;-2.5,4.3301,0;2.634,-24.0263,0;-1,1.7321,0;.5,-2.5981,0;2.634,-12.0263,0;2.5,-6.0622,0;-2,3.4641,0;2.634,-23.0263,0;-1.5,2.5981,0;1,-3.4641,0;2.634,-13.0263,0;2,-5.1962,0;2.634,-22.0263,0;1.5,-4.3301,0;2.634,-14.0263,0;2.634,-21.0263,0;2.634,-15.0263,0;2.634,-20.0263,0;2.634,-16.0263,0;2.634,-19.0263,0;2.634,-17.0263,0;2.634,-18.0263,0;4.366,-9.0263,0;3.5,-9.5263,0;3,-8.6603,0;1.7679,-9.5263,0;4.5,-7.7942,0;5.232,-8.5263,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;2.134,-25.0263,0;3.134,-25.0263,0;2.634,-25.5263,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.134,-11.0263,0;3.134,-11.0263,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;3.134,-24.0263,0;2.134,-24.0263,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.134,-12.0263,0;3.134,-12.0263,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;3.134,-23.0263,0;2.134,-23.0263,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2.134,-13.0263,0;3.134,-13.0263,0;1.567,-5.4462,0;2.433,-4.9462,0;3.134,-22.0263,0;2.134,-22.0263,0;1.933,-4.0801,0;1.067,-4.5801,0;2.134,-14.0263,0;3.134,-14.0263,0;3.134,-21.0263,0;2.134,-21.0263,0;2.134,-15.0263,0;3.134,-15.0263,0;3.134,-20.0263,0;2.134,-20.0263,0;2.134,-16.0263,0;3.134,-16.0263,0;3.134,-19.0263,0;2.134,-19.0263,0;2.134,-17.0263,0;3.134,-17.0263,0;3.134,-18.0263,0;2.134,-18.0263,0;4.616,-9.4593,0;4.116,-8.5933,0;3.75,-9.9593,0;2.5,-8.6603,0;5.6651,-8.7763,0;

Duplicates ChEBI189544

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189544.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189544.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189544.sdf

Formula	C₃₄H₆₅NO₃
MW	535.89
InChIKey	ZUTNFFQGTRZIQE-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	102
Rotat_Bonds	32
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	2
XLogP3	0
XLogP	11.35
logP	10.1621
PSA	66.4
MR	169.442
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.35776
PM7_Total_Energy_ev	-6129.02128
PM7_Electronic_Energy_ev	-71408.0245
PM7_Dipole_Debye	3.81522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	0.652
PM7_COSMO_Area_square_ang	598.52
PM7_COSMO_Volue_cubic_ang	803.22
PM7_Electron_Affinity_ev	-0.652
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	10.051
PM7_Global_Hardness_ev	5.0255
PM7_Global_Softness_ev	0.19898517560441747
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-1.256375
PM7_Electrophilicity_ev	1.90304469704507
OPENEYE_Name	(~{Z})-~{N}-[(1~{S})-1-(hydroxymethyl)-2-oxo-heptadecyl]hexadec-9-enamide
SMILES	C(=CCCCCCCCC(=O)NC(C(=O)CCCCCCCCCCCCCCC)CO)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)[C@@H](NC(=O)CCCCCCC/C=CCCCCCC)CO
InChI	1/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,32,36H,3-13,15,17-31H2,1-2H3,(H,35,38)/f/h35H
InChI_3D	1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,32,36H,3-13,15,17-31H2,1-2H3,(H,35,38)/b16-14-/t32-/m0/s1
AuxInfo	1/1/N:6,5,12,11,18,17,23,19,26,13,28,7,30,1,32,2,31,8,29,14,27,20,25,24,21,22,15,16,9,10,33,34,3,4,35,38,36,37/F:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20s22;s21;s23;s25;s26;s27;s28;s29;s30s31;;s3s33;s4s34;d3;d4;s33;s1;s2;s5;s5;s5;s6;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;s35;s38;/rC:;-.5,-.866,0;2.634,-10.0263,0;3.5,-7.7942,0;-3,5.1962,0;2.634,-25.0263,0;-.5,.866,0;0,-1.7321,0;2.634,-11.0263,0;3,-6.9282,0;-2.5,4.3301,0;2.634,-24.0263,0;-1,1.7321,0;.5,-2.5981,0;2.634,-12.0263,0;2.5,-6.0622,0;-2,3.4641,0;2.634,-23.0263,0;-1.5,2.5981,0;1,-3.4641,0;2.634,-13.0263,0;2,-5.1962,0;2.634,-22.0263,0;1.5,-4.3301,0;2.634,-14.0263,0;2.634,-21.0263,0;2.634,-15.0263,0;2.634,-20.0263,0;2.634,-16.0263,0;2.634,-19.0263,0;2.634,-17.0263,0;2.634,-18.0263,0;4.366,-9.0263,0;3.5,-9.5263,0;3,-8.6603,0;1.7679,-9.5263,0;4.5,-7.7942,0;5.232,-8.5263,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;2.134,-25.0263,0;3.134,-25.0263,0;2.634,-25.5263,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.134,-11.0263,0;3.134,-11.0263,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;3.134,-24.0263,0;2.134,-24.0263,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.134,-12.0263,0;3.134,-12.0263,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;3.134,-23.0263,0;2.134,-23.0263,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2.134,-13.0263,0;3.134,-13.0263,0;1.567,-5.4462,0;2.433,-4.9462,0;3.134,-22.0263,0;2.134,-22.0263,0;1.933,-4.0801,0;1.067,-4.5801,0;2.134,-14.0263,0;3.134,-14.0263,0;3.134,-21.0263,0;2.134,-21.0263,0;2.134,-15.0263,0;3.134,-15.0263,0;3.134,-20.0263,0;2.134,-20.0263,0;2.134,-16.0263,0;3.134,-16.0263,0;3.134,-19.0263,0;2.134,-19.0263,0;2.134,-17.0263,0;3.134,-17.0263,0;3.134,-18.0263,0;2.134,-18.0263,0;4.616,-9.4593,0;4.116,-8.5933,0;3.75,-9.9593,0;2.5,-8.6603,0;5.6651,-8.7763,0;
Duplicates	ChEBI189544
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189544.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189544.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189544.sdf