CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199465_p0 (2542433)

Formula C₁₉H₂₁N₃O₂

MW 323.39

InChIKey SWPJEZJKVWIOBS-PKSOQXRJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 2.9466

PSA 64.6

MR 94.4054

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.33813

PM7_Total_Energy_ev -3762.74096

PM7_Electronic_Energy_ev -27225.65576

PM7_Dipole_Debye 3.31172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.157

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 375.66

PM7_COSMO_Volue_cubic_ang 409.3

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 8.157

PM7_Energy_Gap_ev 7.248

PM7_Global_Hardness_ev 3.624

PM7_Global_Softness_ev 0.27593818984547464

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -0.906

PM7_Electrophilicity_ev 2.835001241721854

OPENEYE_Name 4-[[3-[[methyl(prop-2-ynyl)amino]methyl]anilino]methyl]benzenecarbohydroxamic acid

SMILES C#CCN(C)Cc1cccc(c1)NCc2ccc(cc2)C(=O)NO

Canonical_SMILES C#CCN(Cc1cccc(c1)NCc1ccc(cc1)C(=O)NO)C

InChI 1/C19H21N3O2/c1-3-11-22(2)14-16-5-4-6-18(12-16)20-13-15-7-9-17(10-8-15)19(23)21-24/h1,4-10,12,20,24H,11,13-14H2,2H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H21N3O2/c1-3-11-22(2)14-16-5-4-6-18(12-16)20-13-15-7-9-17(10-8-15)19(23)21-24/h1,4-10,12,20,24H,11,13-14H2,2H3,(H,21,23)

AuxInfo 1/1/N:1,16,2,3,6,9,7,8,4,5,17,10,18,19,12,13,11,14,15,20,21,22,23,24/E:(7,8)(9,10)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;s3;;s4d5;s7d8;s6d10;d9s10;s11;;s2;s12;s13;s14s18;s15;s16s17s19;d15;s21;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;/rC:2.5937,-3.505,0;2.5952,-2.505,0;-.8675,.4975,0;-2.6085,5.5181,0;-3.476,4.0156,0;;-1.738,5.0155,0;-2.6055,3.513,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4731,5.0156,0;-1.7321,4.0104,0;.8675,.4975,0;0,2.0104,0;-4.3391,5.5156,0;3.4648,-.0063,0;2.5966,-1.505,0;-.866,3.5104,0;1.7328,-.0038,0;0,3.0104,0;-5.2052,5.0156,0;2.5981,-.505,0;-4.3391,6.5156,0;-6.0712,5.5156,0;2.593,-4.005,0;-1.3001,.2469,0;-2.6092,6.0181,0;-3.9094,3.7662,0;0,-.5,0;-1.3057,5.2668,0;-2.607,3.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7142,-.4396,0;3.2155,.4271,0;3.8982,.2431,0;2.0966,-1.5043,0;3.0966,-1.5057,0;-.616,3.9434,0;-1.116,3.0774,0;1.9834,.4289,0;1.4822,-.4364,0;.433,3.2604,0;-5.2052,4.5156,0;-6.5042,5.2656,0;

Duplicates CHEMBL5199465_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199465_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199465_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199465_p0.sdf

Formula	C₁₉H₂₁N₃O₂
MW	323.39
InChIKey	SWPJEZJKVWIOBS-PKSOQXRJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	2.9466
PSA	64.6
MR	94.4054
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.33813
PM7_Total_Energy_ev	-3762.74096
PM7_Electronic_Energy_ev	-27225.65576
PM7_Dipole_Debye	3.31172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.157
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	375.66
PM7_COSMO_Volue_cubic_ang	409.3
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	8.157
PM7_Energy_Gap_ev	7.248
PM7_Global_Hardness_ev	3.624
PM7_Global_Softness_ev	0.27593818984547464
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-0.906
PM7_Electrophilicity_ev	2.835001241721854
OPENEYE_Name	4-[[3-[[methyl(prop-2-ynyl)amino]methyl]anilino]methyl]benzenecarbohydroxamic acid
SMILES	C#CCN(C)Cc1cccc(c1)NCc2ccc(cc2)C(=O)NO
Canonical_SMILES	C#CCN(Cc1cccc(c1)NCc1ccc(cc1)C(=O)NO)C
InChI	1/C19H21N3O2/c1-3-11-22(2)14-16-5-4-6-18(12-16)20-13-15-7-9-17(10-8-15)19(23)21-24/h1,4-10,12,20,24H,11,13-14H2,2H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H21N3O2/c1-3-11-22(2)14-16-5-4-6-18(12-16)20-13-15-7-9-17(10-8-15)19(23)21-24/h1,4-10,12,20,24H,11,13-14H2,2H3,(H,21,23)
AuxInfo	1/1/N:1,16,2,3,6,9,7,8,4,5,17,10,18,19,12,13,11,14,15,20,21,22,23,24/E:(7,8)(9,10)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;s3;;s4d5;s7d8;s6d10;d9s10;s11;;s2;s12;s13;s14s18;s15;s16s17s19;d15;s21;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;/rC:2.5937,-3.505,0;2.5952,-2.505,0;-.8675,.4975,0;-2.6085,5.5181,0;-3.476,4.0156,0;;-1.738,5.0155,0;-2.6055,3.513,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4731,5.0156,0;-1.7321,4.0104,0;.8675,.4975,0;0,2.0104,0;-4.3391,5.5156,0;3.4648,-.0063,0;2.5966,-1.505,0;-.866,3.5104,0;1.7328,-.0038,0;0,3.0104,0;-5.2052,5.0156,0;2.5981,-.505,0;-4.3391,6.5156,0;-6.0712,5.5156,0;2.593,-4.005,0;-1.3001,.2469,0;-2.6092,6.0181,0;-3.9094,3.7662,0;0,-.5,0;-1.3057,5.2668,0;-2.607,3.013,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7142,-.4396,0;3.2155,.4271,0;3.8982,.2431,0;2.0966,-1.5043,0;3.0966,-1.5057,0;-.616,3.9434,0;-1.116,3.0774,0;1.9834,.4289,0;1.4822,-.4364,0;.433,3.2604,0;-5.2052,4.5156,0;-6.5042,5.2656,0;
Duplicates	CHEMBL5199465_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199465_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199465_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199465_p0.sdf