CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194617_p7 (2537243)

Formula C₁₄H₁₆Cl₂N₅

MW 325.22

InChIKey ZSEROHOEMZNGLU-WSCZDGJDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.6314

PSA 71.65

MR 94.2138

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.47739

PM7_Total_Energy_ev -3392.92317

PM7_Electronic_Energy_ev -24400.48129

PM7_Dipole_Debye 27.93541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.406

PM7_LUMO_Energy_ev -4.11

PM7_COSMO_Area_square_ang 319.11

PM7_COSMO_Volue_cubic_ang 359.89

PM7_Electron_Affinity_ev 4.11

PM7_Ionization_Energy_ev 11.406

PM7_Energy_Gap_ev 7.296

PM7_Global_Hardness_ev 3.648

PM7_Global_Softness_ev 0.2741228070175439

PM7_Chemical_Potential_ev -7.758

PM7_Electronigativity_ev 7.758

PM7_Back_Donation_Energy_ev -0.912

PM7_Electrophilicity_ev 8.249254934210526

OPENEYE_Name 3-(2,3-dichlorophenyl)-6-piperazin-4-ium-1-yl-pyrazin-2-amine

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CC[NH2+]CC3)N

Canonical_SMILES Nc1nc(cnc1c1cccc(c1Cl)Cl)N1CC[NH2+]CC1

InChI 1/C14H15Cl2N5/c15-10-3-1-2-9(12(10)16)13-14(17)20-11(8-19-13)21-6-4-18-5-7-21/h1-3,8,18H,4-7H2,(H2,17,20)/p+1/fC14H16Cl2N5/h18H,17H2/q+1

InChI_3D 1S/C14H15Cl2N5/c15-10-3-1-2-9(12(10)16)13-14(17)20-11(8-19-13)21-6-4-18-5-7-21/h1-3,8,18H,4-7H2,(H2,17,20)/p+1

AuxInfo 1/1/N:1,2,3,11,12,13,14,4,5,6,9,7,8,10,20,21,19,17,15,16,18/E:(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNN+NNClClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;s11;s12;s4d8;s9d10;s11s12;s9s13s14;s10;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s17;s19;s19;s17;/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;-2.6025,1.4977,0;-1.7395,3.0026,0;-1.7306,.9977,0;-.8676,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;-2.6112,2.5027,0;-.8675,1.5026,0;3.2529,1.8757,0;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;-2.7713,1.0271,0;-3.0955,1.5812,0;-2.0605,3.386,0;-1.4185,3.386,0;-1.4074,.6162,0;-2.0506,.6135,0;-.6975,2.9728,0;-.3751,2.4163,0;-3.1032,2.4135,0;3.2543,2.3757,0;3.6852,1.6245,0;-2.7827,2.9723,0;

Duplicates CHEMBL5194617_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194617_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194617_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194617_p7.sdf

Formula	C₁₄H₁₆Cl₂N₅
MW	325.22
InChIKey	ZSEROHOEMZNGLU-WSCZDGJDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.6314
PSA	71.65
MR	94.2138
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.47739
PM7_Total_Energy_ev	-3392.92317
PM7_Electronic_Energy_ev	-24400.48129
PM7_Dipole_Debye	27.93541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.406
PM7_LUMO_Energy_ev	-4.11
PM7_COSMO_Area_square_ang	319.11
PM7_COSMO_Volue_cubic_ang	359.89
PM7_Electron_Affinity_ev	4.11
PM7_Ionization_Energy_ev	11.406
PM7_Energy_Gap_ev	7.296
PM7_Global_Hardness_ev	3.648
PM7_Global_Softness_ev	0.2741228070175439
PM7_Chemical_Potential_ev	-7.758
PM7_Electronigativity_ev	7.758
PM7_Back_Donation_Energy_ev	-0.912
PM7_Electrophilicity_ev	8.249254934210526
OPENEYE_Name	3-(2,3-dichlorophenyl)-6-piperazin-4-ium-1-yl-pyrazin-2-amine
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CC[NH2+]CC3)N
Canonical_SMILES	Nc1nc(cnc1c1cccc(c1Cl)Cl)N1CC[NH2+]CC1
InChI	1/C14H15Cl2N5/c15-10-3-1-2-9(12(10)16)13-14(17)20-11(8-19-13)21-6-4-18-5-7-21/h1-3,8,18H,4-7H2,(H2,17,20)/p+1/fC14H16Cl2N5/h18H,17H2/q+1
InChI_3D	1S/C14H15Cl2N5/c15-10-3-1-2-9(12(10)16)13-14(17)20-11(8-19-13)21-6-4-18-5-7-21/h1-3,8,18H,4-7H2,(H2,17,20)/p+1
AuxInfo	1/1/N:1,2,3,11,12,13,14,4,5,6,9,7,8,10,20,21,19,17,15,16,18/E:(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNN+NNClClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;s11;s12;s4d8;s9d10;s11s12;s9s13s14;s10;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s17;s19;s19;s17;/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;-2.6025,1.4977,0;-1.7395,3.0026,0;-1.7306,.9977,0;-.8676,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;-2.6112,2.5027,0;-.8675,1.5026,0;3.2529,1.8757,0;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;-2.7713,1.0271,0;-3.0955,1.5812,0;-2.0605,3.386,0;-1.4185,3.386,0;-1.4074,.6162,0;-2.0506,.6135,0;-.6975,2.9728,0;-.3751,2.4163,0;-3.1032,2.4135,0;3.2543,2.3757,0;3.6852,1.6245,0;-2.7827,2.9723,0;
Duplicates	CHEMBL5194617_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194617_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194617_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194617_p7.sdf