CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198541_p0 (2541464)

Formula C₂₀H₂₉N₃O₃

MW 359.47

InChIKey YPHXRADEXSLWML-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.3901

PSA 81.67

MR 103.387

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.61272

PM7_Total_Energy_ev -4290.51194

PM7_Electronic_Energy_ev -31113.24055

PM7_Dipole_Debye 6.9834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 439.22

PM7_COSMO_Volue_cubic_ang 478.37

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -4.3745

PM7_Electronigativity_ev 4.3745

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 2.1630213914321237

OPENEYE_Name 9-(hydroxyamino)-~{N}-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]-9-oxo-nonanamide

SMILES C#CCN(C)Cc1ccc(cc1)NC(=O)CCCCCCCC(=O)NO

Canonical_SMILES C#CCN(Cc1ccc(cc1)NC(=O)CCCCCCCC(=O)NO)C

InChI 1/C20H29N3O3/c1-3-15-23(2)16-17-11-13-18(14-12-17)21-19(24)9-7-5-4-6-8-10-20(25)22-26/h1,11-14,26H,4-10,15-16H2,2H3,(H,21,24)(H,22,25)/f/h21-22H

InChI_3D 1S/C20H29N3O3/c1-3-15-23(2)16-17-11-13-18(14-12-17)21-19(24)9-7-5-4-6-8-10-20(25)22-26/h1,11-14,26H,4-10,15-16H2,2H3,(H,21,24)(H,22,25)

AuxInfo 1/1/N:1,11,2,20,18,19,16,17,14,15,3,4,5,6,12,13,7,8,9,10,21,22,23,24,25,26/E:(11,12)(13,14)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;;s2;s7;s9;s10;s14;s15;s16;s17;s18s19;s8s9;s10;s11s12s13;d9;d10;s22;s1;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;/rC:-2.5981,-3.5,0;-1.7321,-3,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-.866,11.5104,0;.866,-2.5,0;-.866,-2.5,0;0,-1,0;-.866,4.5104,0;-.866,10.5104,0;-.866,5.5104,0;-.866,9.5104,0;-.866,6.5104,0;-.866,8.5104,0;-.866,7.5104,0;0,3.0104,0;-1.7321,12.0104,0;0,-2,0;-1.7321,3.0104,0;0,12.0104,0;-1.7321,13.0104,0;-3.0311,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-2.067,0;1.299,-2.75,0;.616,-2.933,0;-1.116,-2.067,0;-.616,-2.933,0;.5,-1,0;-.5,-1,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,7.5104,0;-.366,7.5104,0;.433,3.2604,0;-2.1651,11.7604,0;-2.1651,13.2604,0;

Duplicates CHEMBL5198541_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198541_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198541_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198541_p0.sdf

Formula	C₂₀H₂₉N₃O₃
MW	359.47
InChIKey	YPHXRADEXSLWML-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.3901
PSA	81.67
MR	103.387
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.61272
PM7_Total_Energy_ev	-4290.51194
PM7_Electronic_Energy_ev	-31113.24055
PM7_Dipole_Debye	6.9834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	439.22
PM7_COSMO_Volue_cubic_ang	478.37
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-4.3745
PM7_Electronigativity_ev	4.3745
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	2.1630213914321237
OPENEYE_Name	9-(hydroxyamino)-~{N}-[4-[[methyl(prop-2-ynyl)amino]methyl]phenyl]-9-oxo-nonanamide
SMILES	C#CCN(C)Cc1ccc(cc1)NC(=O)CCCCCCCC(=O)NO
Canonical_SMILES	C#CCN(Cc1ccc(cc1)NC(=O)CCCCCCCC(=O)NO)C
InChI	1/C20H29N3O3/c1-3-15-23(2)16-17-11-13-18(14-12-17)21-19(24)9-7-5-4-6-8-10-20(25)22-26/h1,11-14,26H,4-10,15-16H2,2H3,(H,21,24)(H,22,25)/f/h21-22H
InChI_3D	1S/C20H29N3O3/c1-3-15-23(2)16-17-11-13-18(14-12-17)21-19(24)9-7-5-4-6-8-10-20(25)22-26/h1,11-14,26H,4-10,15-16H2,2H3,(H,21,24)(H,22,25)
AuxInfo	1/1/N:1,11,2,20,18,19,16,17,14,15,3,4,5,6,12,13,7,8,9,10,21,22,23,24,25,26/E:(11,12)(13,14)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;;s2;s7;s9;s10;s14;s15;s16;s17;s18s19;s8s9;s10;s11s12s13;d9;d10;s22;s1;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;/rC:-2.5981,-3.5,0;-1.7321,-3,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-.866,11.5104,0;.866,-2.5,0;-.866,-2.5,0;0,-1,0;-.866,4.5104,0;-.866,10.5104,0;-.866,5.5104,0;-.866,9.5104,0;-.866,6.5104,0;-.866,8.5104,0;-.866,7.5104,0;0,3.0104,0;-1.7321,12.0104,0;0,-2,0;-1.7321,3.0104,0;0,12.0104,0;-1.7321,13.0104,0;-3.0311,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-2.067,0;1.299,-2.75,0;.616,-2.933,0;-1.116,-2.067,0;-.616,-2.933,0;.5,-1,0;-.5,-1,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,7.5104,0;-.366,7.5104,0;.433,3.2604,0;-2.1651,11.7604,0;-2.1651,13.2604,0;
Duplicates	CHEMBL5198541_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198541_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198541_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198541_p0.sdf