CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181973 (97296)

Formula C₂₂H₃₇NO

MW 331.54

InChIKey ANKKFXJHCGAFIY-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 13

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 7.25

logP 6.4373

PSA 29.1

MR 106.515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.81762

PM7_Total_Energy_ev -3685.16753

PM7_Electronic_Energy_ev -31025.8608

PM7_Dipole_Debye 3.84183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev 0.327

PM7_COSMO_Area_square_ang 411.96

PM7_COSMO_Volue_cubic_ang 489.23

PM7_Electron_Affinity_ev -0.327

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 9.72

PM7_Global_Hardness_ev 4.86

PM7_Global_Softness_ev 0.205761316872428

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -1.215

PM7_Electrophilicity_ev 2.114000925925926

OPENEYE_Name ~{N}-(2-phenylethyl)tetradecanamide

SMILES c1ccc(cc1)CCNC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)NCCc1ccccc1

InChI 1/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(24)23-20-19-21-16-13-12-14-17-21/h12-14,16-17H,2-11,15,18-20H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(24)23-20-19-21-16-13-12-14-17-21/h12-14,16-17H,2-11,15,18-20H2,1H3,(H,23,24)

AuxInfo 1/1/N:8,11,13,15,17,19,21,20,18,16,14,1,2,3,12,4,5,10,9,22,6,7,23,24/E:(13,14)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s9;s7s22;d7;s1;s2;s3;s4;s5;s8;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-12.1244,-.9896,0;0,3.0104,0;-1.7321,5.0104,0;-11.2583,-.4896,0;-2.5981,4.5104,0;-10.3923,.0104,0;-3.4641,4.0104,0;-9.5263,.5104,0;-4.3301,3.5104,0;-8.6603,1.0104,0;-5.1962,3.0104,0;-7.7942,1.5104,0;-6.0622,2.5104,0;-6.9282,2.0104,0;0,4.0104,0;0,5.0104,0;-.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12.3744,-.5566,0;-11.8744,-1.4226,0;-12.5574,-1.2396,0;-.5,3.0104,0;.5,3.0104,0;-1.9821,5.4434,0;-1.4821,4.5774,0;-11.0083,-.9226,0;-11.5083,-.0566,0;-2.8481,4.9434,0;-2.3481,4.0774,0;-10.1423,-.4226,0;-10.6423,.4434,0;-3.7141,4.4434,0;-3.2141,3.5774,0;-9.2763,.0774,0;-9.7763,.9434,0;-4.5801,3.9434,0;-4.0801,3.0774,0;-8.4103,.5774,0;-8.9103,1.4434,0;-5.4462,3.4434,0;-4.9462,2.5774,0;-7.5442,1.0774,0;-8.0442,1.9434,0;-6.3122,2.9434,0;-5.8122,2.0774,0;-6.6782,1.5774,0;-7.1782,2.4434,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;

Duplicates ChEBI181973

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181973.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181973.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181973.sdf

Formula	C₂₂H₃₇NO
MW	331.54
InChIKey	ANKKFXJHCGAFIY-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	13
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	7.25
logP	6.4373
PSA	29.1
MR	106.515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.81762
PM7_Total_Energy_ev	-3685.16753
PM7_Electronic_Energy_ev	-31025.8608
PM7_Dipole_Debye	3.84183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	0.327
PM7_COSMO_Area_square_ang	411.96
PM7_COSMO_Volue_cubic_ang	489.23
PM7_Electron_Affinity_ev	-0.327
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	9.72
PM7_Global_Hardness_ev	4.86
PM7_Global_Softness_ev	0.205761316872428
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-1.215
PM7_Electrophilicity_ev	2.114000925925926
OPENEYE_Name	~{N}-(2-phenylethyl)tetradecanamide
SMILES	c1ccc(cc1)CCNC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)NCCc1ccccc1
InChI	1/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(24)23-20-19-21-16-13-12-14-17-21/h12-14,16-17H,2-11,15,18-20H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(24)23-20-19-21-16-13-12-14-17-21/h12-14,16-17H,2-11,15,18-20H2,1H3,(H,23,24)
AuxInfo	1/1/N:8,11,13,15,17,19,21,20,18,16,14,1,2,3,12,4,5,10,9,22,6,7,23,24/E:(13,14)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s9;s7s22;d7;s1;s2;s3;s4;s5;s8;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-12.1244,-.9896,0;0,3.0104,0;-1.7321,5.0104,0;-11.2583,-.4896,0;-2.5981,4.5104,0;-10.3923,.0104,0;-3.4641,4.0104,0;-9.5263,.5104,0;-4.3301,3.5104,0;-8.6603,1.0104,0;-5.1962,3.0104,0;-7.7942,1.5104,0;-6.0622,2.5104,0;-6.9282,2.0104,0;0,4.0104,0;0,5.0104,0;-.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12.3744,-.5566,0;-11.8744,-1.4226,0;-12.5574,-1.2396,0;-.5,3.0104,0;.5,3.0104,0;-1.9821,5.4434,0;-1.4821,4.5774,0;-11.0083,-.9226,0;-11.5083,-.0566,0;-2.8481,4.9434,0;-2.3481,4.0774,0;-10.1423,-.4226,0;-10.6423,.4434,0;-3.7141,4.4434,0;-3.2141,3.5774,0;-9.2763,.0774,0;-9.7763,.9434,0;-4.5801,3.9434,0;-4.0801,3.0774,0;-8.4103,.5774,0;-8.9103,1.4434,0;-5.4462,3.4434,0;-4.9462,2.5774,0;-7.5442,1.0774,0;-8.0442,1.9434,0;-6.3122,2.9434,0;-5.8122,2.0774,0;-6.6782,1.5774,0;-7.1782,2.4434,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;
Duplicates	ChEBI181973
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181973.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181973.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181973.sdf