CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180747 (96529)

Formula C₂₆H₄₂N₂O

MW 398.63

InChIKey YZWBXGMMZOEBAN-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 18

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.31

logP 7.6988

PSA 44.89

MR 127.985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.89007

PM7_Total_Energy_ev -4430.08132

PM7_Electronic_Energy_ev -41873.23195

PM7_Dipole_Debye 2.07654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.297

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 465.08

PM7_COSMO_Volue_cubic_ang 577.3

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 8.297

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -4.1685

PM7_Electronigativity_ev 4.1685

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 2.104443774978806

OPENEYE_Name ~{N}-[2-(1~{H}-indol-3-yl)ethyl]hexadecanamide

SMILES c1ccc2c(c1)c(c[nH]2)CCNC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2c1cccc2

InChI 1/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29)

AuxInfo 1/1/N:10,13,15,17,19,21,23,25,24,22,20,18,16,14,1,2,3,4,12,11,26,5,7,6,8,9,28,27,29/F:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s11;s5s8;s9s26;d9;s1;s2;s3;s4;s5;s10;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;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.9515,-3.9088,0;7.5861,-18.1749,0;3.0028,-1.2636,0;3.2605,-4.8599,0;7.2771,-17.2238,0;3.5695,-5.811,0;6.9682,-16.2728,0;3.8785,-6.762,0;6.6592,-15.3217,0;4.1874,-7.7131,0;6.3502,-14.3706,0;4.4964,-8.6642,0;6.0413,-13.4195,0;4.8054,-9.6153,0;5.7323,-12.4685,0;5.1143,-10.5663,0;5.4233,-11.5174,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;1.9734,-3.7009,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.1106,-18.3294,0;8.0616,-18.0204,0;7.7406,-18.6504,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.785,-5.0144,0;3.736,-4.7054,0;7.7527,-17.0693,0;6.8016,-17.3783,0;3.0939,-5.9655,0;4.045,-5.6565,0;7.4437,-16.1183,0;6.4926,-16.4272,0;3.4029,-6.9165,0;4.354,-6.6076,0;7.1347,-15.1672,0;6.1837,-15.4762,0;3.7119,-7.8676,0;4.663,-7.5586,0;6.8258,-14.2161,0;5.8747,-14.5251,0;4.0209,-8.8187,0;4.9719,-8.5097,0;6.5168,-13.2651,0;5.5657,-13.574,0;4.3298,-9.7697,0;5.2809,-9.4608,0;6.2078,-12.314,0;5.2567,-12.623,0;4.6388,-10.7208,0;5.5899,-10.4118,0;5.8988,-11.3629,0;4.9478,-11.6719,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.1098,-3.2697,0;

Duplicates ChEBI180747

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180747.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180747.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180747.sdf

Formula	C₂₆H₄₂N₂O
MW	398.63
InChIKey	YZWBXGMMZOEBAN-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	18
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.31
logP	7.6988
PSA	44.89
MR	127.985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.89007
PM7_Total_Energy_ev	-4430.08132
PM7_Electronic_Energy_ev	-41873.23195
PM7_Dipole_Debye	2.07654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.297
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	465.08
PM7_COSMO_Volue_cubic_ang	577.3
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	8.297
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-4.1685
PM7_Electronigativity_ev	4.1685
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	2.104443774978806
OPENEYE_Name	~{N}-[2-(1~{H}-indol-3-yl)ethyl]hexadecanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CCNC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2c1cccc2
InChI	1/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29)
AuxInfo	1/1/N:10,13,15,17,19,21,23,25,24,22,20,18,16,14,1,2,3,4,12,11,26,5,7,6,8,9,28,27,29/F:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s11;s5s8;s9s26;d9;s1;s2;s3;s4;s5;s10;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;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.9515,-3.9088,0;7.5861,-18.1749,0;3.0028,-1.2636,0;3.2605,-4.8599,0;7.2771,-17.2238,0;3.5695,-5.811,0;6.9682,-16.2728,0;3.8785,-6.762,0;6.6592,-15.3217,0;4.1874,-7.7131,0;6.3502,-14.3706,0;4.4964,-8.6642,0;6.0413,-13.4195,0;4.8054,-9.6153,0;5.7323,-12.4685,0;5.1143,-10.5663,0;5.4233,-11.5174,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;1.9734,-3.7009,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.1106,-18.3294,0;8.0616,-18.0204,0;7.7406,-18.6504,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.785,-5.0144,0;3.736,-4.7054,0;7.7527,-17.0693,0;6.8016,-17.3783,0;3.0939,-5.9655,0;4.045,-5.6565,0;7.4437,-16.1183,0;6.4926,-16.4272,0;3.4029,-6.9165,0;4.354,-6.6076,0;7.1347,-15.1672,0;6.1837,-15.4762,0;3.7119,-7.8676,0;4.663,-7.5586,0;6.8258,-14.2161,0;5.8747,-14.5251,0;4.0209,-8.8187,0;4.9719,-8.5097,0;6.5168,-13.2651,0;5.5657,-13.574,0;4.3298,-9.7697,0;5.2809,-9.4608,0;6.2078,-12.314,0;5.2567,-12.623,0;4.6388,-10.7208,0;5.5899,-10.4118,0;5.8988,-11.3629,0;4.9478,-11.6719,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.1098,-3.2697,0;
Duplicates	ChEBI180747
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180747.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180747.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180747.sdf