CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191067 (104926)

Formula C₂₂H₃₇NO

MW 331.54

InChIKey FCHAVFLICKAOOF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 6.2203

PSA 20.31

MR 109.068

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.6694

PM7_Total_Energy_ev -3682.81121

PM7_Electronic_Energy_ev -32858.69821

PM7_Dipole_Debye 4.18797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev 0.94

PM7_COSMO_Area_square_ang 393.74

PM7_COSMO_Volue_cubic_ang 506.11

PM7_Electron_Affinity_ev -0.94

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 10.137

PM7_Global_Hardness_ev 5.0685

PM7_Global_Softness_ev 0.19729703067968826

PM7_Chemical_Potential_ev -4.1285

PM7_Electronigativity_ev 4.1285

PM7_Back_Donation_Energy_ev -1.267125

PM7_Electrophilicity_ev 1.6814158281542864

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-~{N},~{N}-dimethylicosa-5,8,11,14-tetraenamide

SMILES C(=CCC=CCCCC(=O)N(C)C)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N(C)C

InChI 1/C22H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(2)3/h8-9,11-12,14-15,17-18H,4-7,10,13,16,19-21H2,1-3H3

InChI_3D 1S/C22H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(2)3/h8-9,11-12,14-15,17-18H,4-7,10,13,16,19-21H2,1-3H3/b9-8-,12-11-,15-14-,18-17-

AuxInfo 1/0/N:10,11,12,19,22,21,17,8,6,15,4,2,13,1,3,14,5,7,16,20,18,9,23,24/E:(2,3)/rA:61nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s16s18;s17;s19s21;s9s11s12;d9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-4,-4.7321,0;7,3.4641,0;-5.7321,-4.7321,0;-4.866,-6.2321,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-4,-3.7321,0;6,3.4641,0;-4,-2.7321,0;4,3.4641,0;5,3.4641,0;-4.866,-5.2321,0;-3.134,-5.2321,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-5.4821,-4.299,0;-5.9821,-5.1651,0;-6.1651,-4.4821,0;-5.366,-6.2321,0;-4.366,-6.2321,0;-4.866,-6.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4.5,-1.7321,0;-4,-1.2321,0;3,2.9641,0;3,3.9641,0;-3.5,-3.7321,0;-4.5,-3.7321,0;6,3.9641,0;6,2.9641,0;-4.5,-2.7321,0;-3.5,-2.7321,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;

Duplicates ChEBI191067

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191067.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191067.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191067.sdf

Formula	C₂₂H₃₇NO
MW	331.54
InChIKey	FCHAVFLICKAOOF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	6.2203
PSA	20.31
MR	109.068
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.6694
PM7_Total_Energy_ev	-3682.81121
PM7_Electronic_Energy_ev	-32858.69821
PM7_Dipole_Debye	4.18797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	0.94
PM7_COSMO_Area_square_ang	393.74
PM7_COSMO_Volue_cubic_ang	506.11
PM7_Electron_Affinity_ev	-0.94
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	10.137
PM7_Global_Hardness_ev	5.0685
PM7_Global_Softness_ev	0.19729703067968826
PM7_Chemical_Potential_ev	-4.1285
PM7_Electronigativity_ev	4.1285
PM7_Back_Donation_Energy_ev	-1.267125
PM7_Electrophilicity_ev	1.6814158281542864
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-~{N},~{N}-dimethylicosa-5,8,11,14-tetraenamide
SMILES	C(=CCC=CCCCC(=O)N(C)C)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N(C)C
InChI	1/C22H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(2)3/h8-9,11-12,14-15,17-18H,4-7,10,13,16,19-21H2,1-3H3
InChI_3D	1S/C22H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(2)3/h8-9,11-12,14-15,17-18H,4-7,10,13,16,19-21H2,1-3H3/b9-8-,12-11-,15-14-,18-17-
AuxInfo	1/0/N:10,11,12,19,22,21,17,8,6,15,4,2,13,1,3,14,5,7,16,20,18,9,23,24/E:(2,3)/rA:61nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s16s18;s17;s19s21;s9s11s12;d9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-4,-4.7321,0;7,3.4641,0;-5.7321,-4.7321,0;-4.866,-6.2321,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-4,-3.7321,0;6,3.4641,0;-4,-2.7321,0;4,3.4641,0;5,3.4641,0;-4.866,-5.2321,0;-3.134,-5.2321,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-5.4821,-4.299,0;-5.9821,-5.1651,0;-6.1651,-4.4821,0;-5.366,-6.2321,0;-4.366,-6.2321,0;-4.866,-6.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4.5,-1.7321,0;-4,-1.2321,0;3,2.9641,0;3,3.9641,0;-3.5,-3.7321,0;-4.5,-3.7321,0;6,3.9641,0;6,2.9641,0;-4.5,-2.7321,0;-3.5,-2.7321,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;
Duplicates	ChEBI191067
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191067.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191067.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191067.sdf