CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197704 (2540605)

Formula C₁₈H₁₇Cl₂N₅O

MW 390.27

InChIKey FWKPVZBGIQUFFA-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 4.2997

PSA 64.26

MR 111.789

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.7708

PM7_Total_Energy_ev -4198.96911

PM7_Electronic_Energy_ev -31967.76363

PM7_Dipole_Debye 5.54978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 374.33

PM7_COSMO_Volue_cubic_ang 427.59

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 2.661492891596852

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

SMILES c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)C(=O)Nc3ccc4c(c3)cn[nH]4

Canonical_SMILES O=C(N1CCN(CC1)c1cccc(c1Cl)Cl)Nc1ccc2c(c1)cn[nH]2

InChI 1/C18H17Cl2N5O/c19-14-2-1-3-16(17(14)20)24-6-8-25(9-7-24)18(26)22-13-4-5-15-12(10-13)11-21-23-15/h1-5,10-11H,6-9H2,(H,21,23)(H,22,26)/f/h22-23H

InChI_3D 1S/C18H17Cl2N5O/c19-14-2-1-3-16(17(14)20)24-6-8-25(9-7-24)18(26)22-13-4-5-15-12(10-13)11-21-23-15/h1-5,10-11H,6-9H2,(H,21,23)(H,22,26)

AuxInfo 1/1/N:1,5,3,4,2,15,16,17,18,6,7,8,11,12,9,10,13,14,25,26,19,23,20,21,22,24/E:(6,7)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s6s7;s2d8;s3;s4d6;d5;d10s12;;;;s15;s16;d7;s9s19;s10s15s16;s14s17s18;s11s14;d14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s20;s23;/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;3.2858,.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;2.8483,1.7923,0;-1.2987,-.2518,0;

Duplicates CHEMBL5197704

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197704.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197704.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197704.sdf

Formula	C₁₈H₁₇Cl₂N₅O
MW	390.27
InChIKey	FWKPVZBGIQUFFA-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	4.2997
PSA	64.26
MR	111.789
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.7708
PM7_Total_Energy_ev	-4198.96911
PM7_Electronic_Energy_ev	-31967.76363
PM7_Dipole_Debye	5.54978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	374.33
PM7_COSMO_Volue_cubic_ang	427.59
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	2.661492891596852
OPENEYE_Name	4-(2,3-dichlorophenyl)-~{N}-(1~{H}-indazol-5-yl)piperazine-1-carboxamide
SMILES	c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)C(=O)Nc3ccc4c(c3)cn[nH]4
Canonical_SMILES	O=C(N1CCN(CC1)c1cccc(c1Cl)Cl)Nc1ccc2c(c1)cn[nH]2
InChI	1/C18H17Cl2N5O/c19-14-2-1-3-16(17(14)20)24-6-8-25(9-7-24)18(26)22-13-4-5-15-12(10-13)11-21-23-15/h1-5,10-11H,6-9H2,(H,21,23)(H,22,26)/f/h22-23H
InChI_3D	1S/C18H17Cl2N5O/c19-14-2-1-3-16(17(14)20)24-6-8-25(9-7-24)18(26)22-13-4-5-15-12(10-13)11-21-23-15/h1-5,10-11H,6-9H2,(H,21,23)(H,22,26)
AuxInfo	1/1/N:1,5,3,4,2,15,16,17,18,6,7,8,11,12,9,10,13,14,25,26,19,23,20,21,22,24/E:(6,7)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s6s7;s2d8;s3;s4d6;d5;d10s12;;;;s15;s16;d7;s9s19;s10s15s16;s14s17s18;s11s14;d14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s20;s23;/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;3.2858,.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;2.8483,1.7923,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5197704
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197704.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197704.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197704.sdf