CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188466 (2530452)

Formula C₁₉H₁₉Cl₂N₅O

MW 404.3

InChIKey UFAMEFKPPVKAPH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 4.3101

PSA 53.4

MR 116.691

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.73447

PM7_Total_Energy_ev -4348.70145

PM7_Electronic_Energy_ev -33991.83197

PM7_Dipole_Debye 6.05775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.325

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 392.96

PM7_COSMO_Volue_cubic_ang 449.85

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.325

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 2.5751191770186335

OPENEYE_Name 4-(2,3-dichlorophenyl)-~{N}-(1-methylindazol-5-yl)piperazine-1-carboxamide

SMILES c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)C(=O)Nc3ccc4c(c3)cnn4C

Canonical_SMILES O=C(N1CCN(CC1)c1cccc(c1Cl)Cl)Nc1ccc2c(c1)cnn2C

InChI 1/C19H19Cl2N5O/c1-24-16-6-5-14(11-13(16)12-22-24)23-19(27)26-9-7-25(8-10-26)17-4-2-3-15(20)18(17)21/h2-6,11-12H,7-10H2,1H3,(H,23,27)/f/h23H

InChI_3D 1S/C19H19Cl2N5O/c1-24-16-6-5-14(11-13(16)12-22-24)23-19(27)26-9-7-25(8-10-26)17-4-2-3-15(20)18(17)21/h2-6,11-12H,7-10H2,1H3,(H,23,27)

AuxInfo 1/1/N:19,1,5,3,4,2,15,16,17,18,6,7,8,11,12,9,10,13,14,26,27,20,24,21,22,23,25/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s6s7;s2d8;s3;s4d6;d5;d10s12;;;;s15;s16;;d7;s9s19s20;s10s15s16;s14s17s18;s11s14;d14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s24;/rC:-6.0692,-3.5084,0;.868,1.5137,0;-5.2038,-3.0072,0;0,1.0058,0;-6.0736,-4.5084,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-4.334,-3.5112,0;;-5.2039,-5.0124,0;-4.3297,-4.5163,0;-.8639,-1.5012,0;-3.4729,-2.01,0;-2.6034,-3.5111,0;-2.6031,-1.5062,0;-1.7336,-3.0074,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4687,-3.01,0;-1.7292,-2.0024,0;-.8653,-.5012,0;.0028,-2,0;-5.2084,-6.0124,0;-3.4644,-5.0177,0;-6.5018,-3.2578,0;.868,2.0137,0;-5.2037,-2.5072,0;-.4337,1.2545,0;-6.5074,-4.7571,0;.8677,-.9979,0;2.8483,-.7881,0;-3.965,-2.0984,0;-3.645,-1.5405,0;-2.2818,-3.894,0;-2.9249,-3.894,0;-2.9258,-1.1243,0;-2.2838,-1.1215,0;-1.241,-2.9218,0;-1.5629,-3.4773,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-1.2987,-.2518,0;

Duplicates CHEMBL5188466

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188466.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188466.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188466.sdf

Formula	C₁₉H₁₉Cl₂N₅O
MW	404.3
InChIKey	UFAMEFKPPVKAPH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	4.3101
PSA	53.4
MR	116.691
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.73447
PM7_Total_Energy_ev	-4348.70145
PM7_Electronic_Energy_ev	-33991.83197
PM7_Dipole_Debye	6.05775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.325
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	392.96
PM7_COSMO_Volue_cubic_ang	449.85
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.325
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	2.5751191770186335
OPENEYE_Name	4-(2,3-dichlorophenyl)-~{N}-(1-methylindazol-5-yl)piperazine-1-carboxamide
SMILES	c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)C(=O)Nc3ccc4c(c3)cnn4C
Canonical_SMILES	O=C(N1CCN(CC1)c1cccc(c1Cl)Cl)Nc1ccc2c(c1)cnn2C
InChI	1/C19H19Cl2N5O/c1-24-16-6-5-14(11-13(16)12-22-24)23-19(27)26-9-7-25(8-10-26)17-4-2-3-15(20)18(17)21/h2-6,11-12H,7-10H2,1H3,(H,23,27)/f/h23H
InChI_3D	1S/C19H19Cl2N5O/c1-24-16-6-5-14(11-13(16)12-22-24)23-19(27)26-9-7-25(8-10-26)17-4-2-3-15(20)18(17)21/h2-6,11-12H,7-10H2,1H3,(H,23,27)
AuxInfo	1/1/N:19,1,5,3,4,2,15,16,17,18,6,7,8,11,12,9,10,13,14,26,27,20,24,21,22,23,25/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s6s7;s2d8;s3;s4d6;d5;d10s12;;;;s15;s16;;d7;s9s19s20;s10s15s16;s14s17s18;s11s14;d14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s24;/rC:-6.0692,-3.5084,0;.868,1.5137,0;-5.2038,-3.0072,0;0,1.0058,0;-6.0736,-4.5084,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-4.334,-3.5112,0;;-5.2039,-5.0124,0;-4.3297,-4.5163,0;-.8639,-1.5012,0;-3.4729,-2.01,0;-2.6034,-3.5111,0;-2.6031,-1.5062,0;-1.7336,-3.0074,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;-3.4687,-3.01,0;-1.7292,-2.0024,0;-.8653,-.5012,0;.0028,-2,0;-5.2084,-6.0124,0;-3.4644,-5.0177,0;-6.5018,-3.2578,0;.868,2.0137,0;-5.2037,-2.5072,0;-.4337,1.2545,0;-6.5074,-4.7571,0;.8677,-.9979,0;2.8483,-.7881,0;-3.965,-2.0984,0;-3.645,-1.5405,0;-2.2818,-3.894,0;-2.9249,-3.894,0;-2.9258,-1.1243,0;-2.2838,-1.1215,0;-1.241,-2.9218,0;-1.5629,-3.4773,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5188466
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188466.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188466.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188466.sdf