CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105429 (5635)

Formula C₂₃H₄₁NO₂

MW 363.58

InChIKey GRPWUOMZDOTPOW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 20

Unbranched_Chain 20

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.57

logP 6.2456

PSA 49.33

MR 115.416

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.16894

PM7_Total_Energy_ev -4156.06772

PM7_Electronic_Energy_ev -37131.94115

PM7_Dipole_Debye 1.88473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev 0.882

PM7_COSMO_Area_square_ang 439.69

PM7_COSMO_Volue_cubic_ang 548.18

PM7_Electron_Affinity_ev -0.882

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 10.463

PM7_Global_Hardness_ev 5.2315

PM7_Global_Softness_ev 0.19114976584153684

PM7_Chemical_Potential_ev -4.3495

PM7_Electronigativity_ev 4.3495

PM7_Back_Donation_Energy_ev -1.307875

PM7_Electrophilicity_ev 1.8080999952212558

OPENEYE_Name (9~{Z},12~{Z},15~{Z})-~{N}-(2-hydroxyethyl)henicosa-9,12,15-trienamide

SMILES C(=CCC=CCCCCCCCC(=O)NCCO)CC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCCC(=O)NCCO

InChI 1/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26)/b7-6-,10-9-,13-12-

AuxInfo 1/1/N:8,14,18,15,11,5,3,9,1,2,10,4,6,12,16,19,21,20,17,13,22,23,7,24,26,25/F:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13;s14s15;s16;s17;s19s20;;s22;s7s22;d7;s23;s1;s2;s3;s4;s5;s6;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;s23;s24;s26;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3.5,-9.5263,0;3.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;3,-8.6603,0;2.5,2.5981,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;5.5,-11.2583,0;6,-12.1244,0;5,-10.3923,0;3.5,-11.2583,0;6.5,-12.9904,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;2.5,3.0981,0;2.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;5.067,-11.5083,0;5.933,-11.0083,0;6.433,-11.8744,0;5.567,-12.3744,0;5.25,-9.9593,0;7,-12.9904,0;

Duplicates CHEMBL105429

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105429.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105429.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105429.sdf

Formula	C₂₃H₄₁NO₂
MW	363.58
InChIKey	GRPWUOMZDOTPOW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	20
Unbranched_Chain	20
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.57
logP	6.2456
PSA	49.33
MR	115.416
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.16894
PM7_Total_Energy_ev	-4156.06772
PM7_Electronic_Energy_ev	-37131.94115
PM7_Dipole_Debye	1.88473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	0.882
PM7_COSMO_Area_square_ang	439.69
PM7_COSMO_Volue_cubic_ang	548.18
PM7_Electron_Affinity_ev	-0.882
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	10.463
PM7_Global_Hardness_ev	5.2315
PM7_Global_Softness_ev	0.19114976584153684
PM7_Chemical_Potential_ev	-4.3495
PM7_Electronigativity_ev	4.3495
PM7_Back_Donation_Energy_ev	-1.307875
PM7_Electrophilicity_ev	1.8080999952212558
OPENEYE_Name	(9~{Z},12~{Z},15~{Z})-~{N}-(2-hydroxyethyl)henicosa-9,12,15-trienamide
SMILES	C(=CCC=CCCCCCCCC(=O)NCCO)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCCC(=O)NCCO
InChI	1/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25/h6-7,9-10,12-13,25H,2-5,8,11,14-22H2,1H3,(H,24,26)/b7-6-,10-9-,13-12-
AuxInfo	1/1/N:8,14,18,15,11,5,3,9,1,2,10,4,6,12,16,19,21,20,17,13,22,23,7,24,26,25/F:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13;s14s15;s16;s17;s19s20;;s22;s7s22;d7;s23;s1;s2;s3;s4;s5;s6;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;s23;s24;s26;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3.5,-9.5263,0;3.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;3,-8.6603,0;2.5,2.5981,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;5.5,-11.2583,0;6,-12.1244,0;5,-10.3923,0;3.5,-11.2583,0;6.5,-12.9904,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;2.5,3.0981,0;2.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;5.067,-11.5083,0;5.933,-11.0083,0;6.433,-11.8744,0;5.567,-12.3744,0;5.25,-9.9593,0;7,-12.9904,0;
Duplicates	CHEMBL105429
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105429.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105429.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105429.sdf