CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191850_p0 (2534187)

Formula C₁₉H₂₁N₃O₂

MW 323.39

InChIKey YZWMTJJPJPNPGL-PKSOQXRJNA-N

Entry_Date 2023-09-01

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 69.13787

PM7_Total_Energy_ev -3762.7205

PM7_Electronic_Energy_ev -26687.68409

PM7_Dipole_Debye 2.92861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.113

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 376.07

PM7_COSMO_Volue_cubic_ang 409.07

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.113

PM7_Energy_Gap_ev 7.155

PM7_Global_Hardness_ev 3.5775

PM7_Global_Softness_ev 0.27952480782669464

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -0.894375

PM7_Electrophilicity_ev 2.875018902865129

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

SMILES C#CCN(C)Cc1ccc(cc1)NCc2ccc(cc2)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)CNc1ccc(cc1)CN(CC#C)C

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

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

AuxInfo 1/1/N:1,16,2,5,6,7,8,3,4,9,10,17,18,19,12,13,11,14,15,20,21,22,23,24/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s8;s3d4;s5d6;s7d8;s9d10;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:6.9372,5.0156,0;6.0712,5.5156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;0,-1,0;4.3391,7.5156,0;5.2052,6.0156,0;0,3.0104,0;3.4731,6.0156,0;0,4.0104,0;.866,-1.5,0;4.3391,6.5156,0;-.866,-1.5,0;.866,-2.5,0;7.3702,4.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;3.8391,7.5156,0;4.8391,7.5156,0;4.3391,8.0156,0;4.9552,5.5826,0;5.4552,6.4486,0;-.5,3.0104,0;.5,3.0104,0;3.2231,6.4486,0;3.7231,5.5826,0;-.433,4.2604,0;1.299,-1.25,0;1.299,-2.75,0;

Duplicates CHEMBL5191850_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191850_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191850_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191850_p0.sdf

Formula	C₁₉H₂₁N₃O₂
MW	323.39
InChIKey	YZWMTJJPJPNPGL-PKSOQXRJNA-N
Entry_Date	2023-09-01
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	69.13787
PM7_Total_Energy_ev	-3762.7205
PM7_Electronic_Energy_ev	-26687.68409
PM7_Dipole_Debye	2.92861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.113
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	376.07
PM7_COSMO_Volue_cubic_ang	409.07
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.113
PM7_Energy_Gap_ev	7.155
PM7_Global_Hardness_ev	3.5775
PM7_Global_Softness_ev	0.27952480782669464
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-0.894375
PM7_Electrophilicity_ev	2.875018902865129
OPENEYE_Name	4-[[4-[[methyl(prop-2-ynyl)amino]methyl]anilino]methyl]benzenecarbohydroxamic acid
SMILES	C#CCN(C)Cc1ccc(cc1)NCc2ccc(cc2)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)CNc1ccc(cc1)CN(CC#C)C
InChI	1/C19H21N3O2/c1-3-12-22(2)14-16-6-10-18(11-7-16)20-13-15-4-8-17(9-5-15)19(23)21-24/h1,4-11,20,24H,12-14H2,2H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H21N3O2/c1-3-12-22(2)14-16-6-10-18(11-7-16)20-13-15-4-8-17(9-5-15)19(23)21-24/h1,4-11,20,24H,12-14H2,2H3,(H,21,23)
AuxInfo	1/1/N:1,16,2,5,6,7,8,3,4,9,10,17,18,19,12,13,11,14,15,20,21,22,23,24/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;d7;s8;s3d4;s5d6;s7d8;s9d10;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:6.9372,5.0156,0;6.0712,5.5156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;0,-1,0;4.3391,7.5156,0;5.2052,6.0156,0;0,3.0104,0;3.4731,6.0156,0;0,4.0104,0;.866,-1.5,0;4.3391,6.5156,0;-.866,-1.5,0;.866,-2.5,0;7.3702,4.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;3.8391,7.5156,0;4.8391,7.5156,0;4.3391,8.0156,0;4.9552,5.5826,0;5.4552,6.4486,0;-.5,3.0104,0;.5,3.0104,0;3.2231,6.4486,0;3.7231,5.5826,0;-.433,4.2604,0;1.299,-1.25,0;1.299,-2.75,0;
Duplicates	CHEMBL5191850_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191850_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191850_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191850_p0.sdf