CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198900_p0 (2541851)

Formula C₁₆H₁₉Cl₂N₅

MW 352.27

InChIKey XBUGKPLRNYLQPI-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.2579

PSA 67.07

MR 98.9501

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.5259

PM7_Total_Energy_ev -3685.95903

PM7_Electronic_Energy_ev -27755.66424

PM7_Dipole_Debye 3.76271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 352.6

PM7_COSMO_Volue_cubic_ang 398.76

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -4.617

PM7_Electronigativity_ev 4.617

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 2.6847215365239294

OPENEYE_Name 3-(2,3-dichlorophenyl)-6-[4-(methylamino)-1-piperidyl]pyrazin-2-amine

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)NC)N

Canonical_SMILES CNC1CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl

InChI 1/C16H19Cl2N5/c1-20-10-5-7-23(8-6-10)13-9-21-15(16(19)22-13)11-3-2-4-12(17)14(11)18/h2-4,9-10,20H,5-8H2,1H3,(H2,19,22)/f/h19H2

InChI_3D 1S/C16H19Cl2N5/c1-20-10-5-7-23(8-6-10)13-9-21-15(16(19)22-13)11-3-2-4-12(17)14(11)18/h2-4,9-10,20H,5-8H2,1H3,(H2,19,22)

AuxInfo 1/1/N:16,1,2,3,11,12,13,14,4,15,5,6,9,7,8,10,22,23,20,21,17,18,19/E:(5,6)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;s11;s12;s11s12;;s4d8;s9d10;s9s13s14;s10;s15s16;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s20;s20;s21;/rC:4.3353,-.4984,0;3.4699,.0028,0;4.3397,-1.4984,0;;2.6001,-.5012,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-4.2018,4.3148,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-3.2163,4.1449,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;4.7735,-1.7471,0;-.4327,-.2506,0;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-3.1037,2.415,0;-4.2867,3.822,0;-4.1168,4.8075,0;-4.6945,4.3997,0;3.2543,2.3757,0;3.6852,1.6245,0;-2.8964,4.5292,0;

Duplicates CHEMBL5198900_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198900_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198900_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198900_p0.sdf

Formula	C₁₆H₁₉Cl₂N₅
MW	352.27
InChIKey	XBUGKPLRNYLQPI-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.2579
PSA	67.07
MR	98.9501
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.5259
PM7_Total_Energy_ev	-3685.95903
PM7_Electronic_Energy_ev	-27755.66424
PM7_Dipole_Debye	3.76271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	352.6
PM7_COSMO_Volue_cubic_ang	398.76
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-4.617
PM7_Electronigativity_ev	4.617
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	2.6847215365239294
OPENEYE_Name	3-(2,3-dichlorophenyl)-6-[4-(methylamino)-1-piperidyl]pyrazin-2-amine
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)NC)N
Canonical_SMILES	CNC1CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C16H19Cl2N5/c1-20-10-5-7-23(8-6-10)13-9-21-15(16(19)22-13)11-3-2-4-12(17)14(11)18/h2-4,9-10,20H,5-8H2,1H3,(H2,19,22)/f/h19H2
InChI_3D	1S/C16H19Cl2N5/c1-20-10-5-7-23(8-6-10)13-9-21-15(16(19)22-13)11-3-2-4-12(17)14(11)18/h2-4,9-10,20H,5-8H2,1H3,(H2,19,22)
AuxInfo	1/1/N:16,1,2,3,11,12,13,14,4,15,5,6,9,7,8,10,22,23,20,21,17,18,19/E:(5,6)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;s11;s12;s11s12;;s4d8;s9d10;s9s13s14;s10;s15s16;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s20;s20;s21;/rC:4.3353,-.4984,0;3.4699,.0028,0;4.3397,-1.4984,0;;2.6001,-.5012,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-4.2018,4.3148,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-3.2163,4.1449,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;4.7735,-1.7471,0;-.4327,-.2506,0;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-3.1037,2.415,0;-4.2867,3.822,0;-4.1168,4.8075,0;-4.6945,4.3997,0;3.2543,2.3757,0;3.6852,1.6245,0;-2.8964,4.5292,0;
Duplicates	CHEMBL5198900_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198900_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198900_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198900_p0.sdf