CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187830 (102228)

Formula C₂₆H₃₇NO₂

MW 395.58

InChIKey ZWSMMQKRRVRXBA-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 17

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.16

logP 7.5494

PSA 49.33

MR 127.408

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.72977

PM7_Total_Energy_ev -4469.43631

PM7_Electronic_Energy_ev -43072.44696

PM7_Dipole_Debye 2.31778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 411.5

PM7_COSMO_Volue_cubic_ang 573.62

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 8.882

PM7_Global_Hardness_ev 4.441

PM7_Global_Softness_ev 0.22517451024544022

PM7_Chemical_Potential_ev -4.525

PM7_Electronigativity_ev 4.525

PM7_Back_Donation_Energy_ev -1.11025

PM7_Electrophilicity_ev 2.305294415672146

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(3-hydroxyphenyl)icosa-5,8,11,14-tetraenamide

SMILES c1cc(cc(c1)O)NC(=O)CCCC=CCC=CCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)Nc1cccc(c1)O

InChI 1/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26(29)27-24-20-19-21-25(28)23-24/h6-7,9-10,12-13,15-16,19-21,23,28H,2-5,8,11,14,17-18,22H2,1H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26(29)27-24-20-19-21-25(28)23-24/h6-7,9-10,12-13,15-16,19-21,23,28H,2-5,8,11,14,17-18,22H2,1H3,(H,27,29)/b7-6-,10-9-,13-12-,16-15-

AuxInfo 1/1/N:16,23,26,25,21,14,12,19,10,8,17,7,9,18,11,13,20,24,1,2,3,22,4,5,6,15,27,29,28/F:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;w7;w8;;;w11;w12;;;s7s8;s9s11;s10s12;s13;s14;s15;s16;s20s22;s21;s23s25;s5s15;d15;s6;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;8.6566,-3.0138,0;10.3872,-4.0163,0;7.7899,-3.5125,0;11.254,-3.5176,0;6.0593,-2.51,0;12.9846,-4.5201,0;5.1925,-3.0088,0;13.8513,-4.0213,0;1.7313,-1.0038,0;18.1778,-6.5276,0;9.5219,-3.5151,0;6.9246,-3.0113,0;12.1193,-4.0188,0;4.3272,-2.5075,0;14.7166,-4.5226,0;2.5966,-1.505,0;17.3125,-6.0264,0;3.4619,-2.0063,0;15.5819,-5.0239,0;16.4472,-5.5251,0;1.7328,-.0038,0;.8646,-1.5025,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.6574,-2.5138,0;10.3865,-4.5163,0;7.7892,-4.0125,0;11.2547,-3.0176,0;6.06,-2.01,0;12.9839,-5.0201,0;5.1918,-3.5088,0;13.8521,-3.5213,0;17.9272,-6.9603,0;18.4285,-6.095,0;18.6105,-6.7782,0;9.2713,-3.9477,0;9.7726,-3.0824,0;7.1752,-2.5786,0;6.674,-3.4439,0;11.8687,-4.4515,0;12.3699,-3.5862,0;4.5779,-2.0749,0;4.0766,-2.9402,0;14.466,-4.9552,0;14.9673,-4.0899,0;2.346,-1.9377,0;2.8473,-1.0724,0;17.5632,-5.5937,0;17.0619,-6.459,0;3.7126,-1.5736,0;3.2113,-2.4389,0;15.3313,-5.4565,0;15.8326,-4.5912,0;16.6979,-5.0925,0;16.1966,-5.9578,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI187830

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187830.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187830.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187830.sdf

Formula	C₂₆H₃₇NO₂
MW	395.58
InChIKey	ZWSMMQKRRVRXBA-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	17
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.16
logP	7.5494
PSA	49.33
MR	127.408
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.72977
PM7_Total_Energy_ev	-4469.43631
PM7_Electronic_Energy_ev	-43072.44696
PM7_Dipole_Debye	2.31778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	411.5
PM7_COSMO_Volue_cubic_ang	573.62
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	8.882
PM7_Global_Hardness_ev	4.441
PM7_Global_Softness_ev	0.22517451024544022
PM7_Chemical_Potential_ev	-4.525
PM7_Electronigativity_ev	4.525
PM7_Back_Donation_Energy_ev	-1.11025
PM7_Electrophilicity_ev	2.305294415672146
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(3-hydroxyphenyl)icosa-5,8,11,14-tetraenamide
SMILES	c1cc(cc(c1)O)NC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)Nc1cccc(c1)O
InChI	1/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26(29)27-24-20-19-21-25(28)23-24/h6-7,9-10,12-13,15-16,19-21,23,28H,2-5,8,11,14,17-18,22H2,1H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26(29)27-24-20-19-21-25(28)23-24/h6-7,9-10,12-13,15-16,19-21,23,28H,2-5,8,11,14,17-18,22H2,1H3,(H,27,29)/b7-6-,10-9-,13-12-,16-15-
AuxInfo	1/1/N:16,23,26,25,21,14,12,19,10,8,17,7,9,18,11,13,20,24,1,2,3,22,4,5,6,15,27,29,28/F:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;w7;w8;;;w11;w12;;;s7s8;s9s11;s10s12;s13;s14;s15;s16;s20s22;s21;s23s25;s5s15;d15;s6;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;8.6566,-3.0138,0;10.3872,-4.0163,0;7.7899,-3.5125,0;11.254,-3.5176,0;6.0593,-2.51,0;12.9846,-4.5201,0;5.1925,-3.0088,0;13.8513,-4.0213,0;1.7313,-1.0038,0;18.1778,-6.5276,0;9.5219,-3.5151,0;6.9246,-3.0113,0;12.1193,-4.0188,0;4.3272,-2.5075,0;14.7166,-4.5226,0;2.5966,-1.505,0;17.3125,-6.0264,0;3.4619,-2.0063,0;15.5819,-5.0239,0;16.4472,-5.5251,0;1.7328,-.0038,0;.8646,-1.5025,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.6574,-2.5138,0;10.3865,-4.5163,0;7.7892,-4.0125,0;11.2547,-3.0176,0;6.06,-2.01,0;12.9839,-5.0201,0;5.1918,-3.5088,0;13.8521,-3.5213,0;17.9272,-6.9603,0;18.4285,-6.095,0;18.6105,-6.7782,0;9.2713,-3.9477,0;9.7726,-3.0824,0;7.1752,-2.5786,0;6.674,-3.4439,0;11.8687,-4.4515,0;12.3699,-3.5862,0;4.5779,-2.0749,0;4.0766,-2.9402,0;14.466,-4.9552,0;14.9673,-4.0899,0;2.346,-1.9377,0;2.8473,-1.0724,0;17.5632,-5.5937,0;17.0619,-6.459,0;3.7126,-1.5736,0;3.2113,-2.4389,0;15.3313,-5.4565,0;15.8326,-4.5912,0;16.6979,-5.0925,0;16.1966,-5.9578,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI187830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187830.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187830.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187830.sdf