CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193545 (106876)

Formula C₂₀H₃₉NO₂

MW 325.53

InChIKey YVMBQTJWDFKKDQ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 19

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 5.5233

PSA 49.33

MR 101.943

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.51547

PM7_Total_Energy_ev -3761.65841

PM7_Electronic_Energy_ev -33633.9503

PM7_Dipole_Debye 2.35572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev 1.131

PM7_COSMO_Area_square_ang 377.15

PM7_COSMO_Volue_cubic_ang 494.38

PM7_Electron_Affinity_ev -1.131

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 10.778

PM7_Global_Hardness_ev 5.389

PM7_Global_Softness_ev 0.18556318426424198

PM7_Chemical_Potential_ev -4.258

PM7_Electronigativity_ev 4.258

PM7_Back_Donation_Energy_ev -1.34725

PM7_Electrophilicity_ev 1.682182594173316

OPENEYE_Name (~{Z})-~{N}-(2-hydroxyethyl)octadec-11-enamide

SMILES C(=CCCCCCCCCCC(=O)NCCO)CCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCCCC(=O)NCCO

InChI 1/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h7-8,22H,2-6,9-19H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h7-8,22H,2-6,9-19H2,1H3,(H,21,23)/b8-7-

AuxInfo 1/1/N:4,8,12,13,9,5,1,2,6,10,14,16,18,17,15,11,7,19,20,3,21,23,22/F:m/rA:62nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s12;s10;s11;s14;s15;s16s17;;s19;s3s19;d3;s20;s1;s2;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;s23;/rC:;-.5,-.866,0;4.5,-9.5263,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;4,-8.6603,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;3.5,-7.7942,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;6,-10.3923,0;6.5,-11.2583,0;5.5,-9.5263,0;4,-10.3923,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;5.567,-10.6423,0;6.433,-10.1423,0;6.933,-11.0083,0;6.067,-11.5083,0;5.75,-9.0933,0;7.5,-12.1244,0;

Duplicates ChEBI193545

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193545.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193545.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193545.sdf

Formula	C₂₀H₃₉NO₂
MW	325.53
InChIKey	YVMBQTJWDFKKDQ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	19
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	5.5233
PSA	49.33
MR	101.943
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.51547
PM7_Total_Energy_ev	-3761.65841
PM7_Electronic_Energy_ev	-33633.9503
PM7_Dipole_Debye	2.35572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	1.131
PM7_COSMO_Area_square_ang	377.15
PM7_COSMO_Volue_cubic_ang	494.38
PM7_Electron_Affinity_ev	-1.131
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	10.778
PM7_Global_Hardness_ev	5.389
PM7_Global_Softness_ev	0.18556318426424198
PM7_Chemical_Potential_ev	-4.258
PM7_Electronigativity_ev	4.258
PM7_Back_Donation_Energy_ev	-1.34725
PM7_Electrophilicity_ev	1.682182594173316
OPENEYE_Name	(~{Z})-~{N}-(2-hydroxyethyl)octadec-11-enamide
SMILES	C(=CCCCCCCCCCC(=O)NCCO)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCC(=O)NCCO
InChI	1/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h7-8,22H,2-6,9-19H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h7-8,22H,2-6,9-19H2,1H3,(H,21,23)/b8-7-
AuxInfo	1/1/N:4,8,12,13,9,5,1,2,6,10,14,16,18,17,15,11,7,19,20,3,21,23,22/F:m/rA:62nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s12;s10;s11;s14;s15;s16s17;;s19;s3s19;d3;s20;s1;s2;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;s23;/rC:;-.5,-.866,0;4.5,-9.5263,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;4,-8.6603,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;3.5,-7.7942,0;-2,3.4641,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;6,-10.3923,0;6.5,-11.2583,0;5.5,-9.5263,0;4,-10.3923,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;5.567,-10.6423,0;6.433,-10.1423,0;6.933,-11.0083,0;6.067,-11.5083,0;5.75,-9.0933,0;7.5,-12.1244,0;
Duplicates	ChEBI193545
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193545.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193545.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193545.sdf