CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183493 (98310)

Formula C₂₀H₃₉NO

MW 309.53

InChIKey JZJYYCFYGXPUMF-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 17

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.79

logP 6.5509

PSA 29.1

MR 100.782

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.3006

PM7_Total_Energy_ev -3466.55823

PM7_Electronic_Energy_ev -30241.51439

PM7_Dipole_Debye 3.78093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.559

PM7_LUMO_Energy_ev 1.238

PM7_COSMO_Area_square_ang 389.55

PM7_COSMO_Volue_cubic_ang 483.02

PM7_Electron_Affinity_ev -1.238

PM7_Ionization_Energy_ev 9.559

PM7_Energy_Gap_ev 10.797

PM7_Global_Hardness_ev 5.3985

PM7_Global_Softness_ev 0.1852366398073539

PM7_Chemical_Potential_ev -4.1605

PM7_Electronigativity_ev 4.1605

PM7_Back_Donation_Energy_ev -1.349625

PM7_Electrophilicity_ev 1.6032009122904511

OPENEYE_Name (~{Z})-~{N}-ethyloctadec-9-enamide

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)NCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)NCC

InChI 1/C20H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21-4-2/h11-12H,3-10,13-19H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21-4-2/h11-12H,3-10,13-19H2,1-2H3,(H,21,22)/b12-11-

AuxInfo 1/1/N:4,5,9,20,13,17,19,15,11,7,2,1,6,10,14,18,16,12,8,3,21,22/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s3s20;d3;s1;s2;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;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-6,8.6603,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5.5,7.7942,0;-5,6.9282,0;-3.5,7.7942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-6.433,8.4103,0;-5.567,8.9103,0;-6.25,9.0933,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-5.067,8.0442,0;-5.933,7.5442,0;-5.25,6.4952,0;

Duplicates ChEBI183493

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183493.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183493.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183493.sdf

Formula	C₂₀H₃₉NO
MW	309.53
InChIKey	JZJYYCFYGXPUMF-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	17
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.79
logP	6.5509
PSA	29.1
MR	100.782
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.3006
PM7_Total_Energy_ev	-3466.55823
PM7_Electronic_Energy_ev	-30241.51439
PM7_Dipole_Debye	3.78093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.559
PM7_LUMO_Energy_ev	1.238
PM7_COSMO_Area_square_ang	389.55
PM7_COSMO_Volue_cubic_ang	483.02
PM7_Electron_Affinity_ev	-1.238
PM7_Ionization_Energy_ev	9.559
PM7_Energy_Gap_ev	10.797
PM7_Global_Hardness_ev	5.3985
PM7_Global_Softness_ev	0.1852366398073539
PM7_Chemical_Potential_ev	-4.1605
PM7_Electronigativity_ev	4.1605
PM7_Back_Donation_Energy_ev	-1.349625
PM7_Electrophilicity_ev	1.6032009122904511
OPENEYE_Name	(~{Z})-~{N}-ethyloctadec-9-enamide
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)NCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)NCC
InChI	1/C20H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21-4-2/h11-12H,3-10,13-19H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21-4-2/h11-12H,3-10,13-19H2,1-2H3,(H,21,22)/b12-11-
AuxInfo	1/1/N:4,5,9,20,13,17,19,15,11,7,2,1,6,10,14,18,16,12,8,3,21,22/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s5;s3s20;d3;s1;s2;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;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-6,8.6603,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5.5,7.7942,0;-5,6.9282,0;-3.5,7.7942,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-6.433,8.4103,0;-5.567,8.9103,0;-6.25,9.0933,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-5.067,8.0442,0;-5.933,7.5442,0;-5.25,6.4952,0;
Duplicates	ChEBI183493
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183493.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183493.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183493.sdf