CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194617_p0 (2537242)

Formula C₁₄H₁₅Cl₂N₅

MW 324.21

InChIKey ZSEROHOEMZNGLU-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

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 2.16

logP 3.4172

PSA 67.07

MR 93.2511

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.75272

PM7_Total_Energy_ev -3386.00889

PM7_Electronic_Energy_ev -24021.36308

PM7_Dipole_Debye 4.42102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 316.48

PM7_COSMO_Volue_cubic_ang 356.03

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -4.614

PM7_Electronigativity_ev 4.614

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 2.6751691379743656

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

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCNCC3)N

Canonical_SMILES Nc1nc(cnc1c1cccc(c1Cl)Cl)N1CCNCC1

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)/f/h17H2

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)

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:36nCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHH/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;/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;-1.7481,3.0075,0;-2.6111,1.5027,0;-.8762,2.5075,0;-1.7392,1.0026,0;.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;-2.0713,3.389,0;-1.4281,3.3918,0;-2.7812,1.0325,0;-3.1036,1.589,0;-.7074,2.9782,0;-.3832,2.424,0;-1.4182,.6193,0;-2.0603,.6193,0;-3.045,2.7514,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL5194617_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194617_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194617_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194617_p0.sdf

Formula	C₁₄H₁₅Cl₂N₅
MW	324.21
InChIKey	ZSEROHOEMZNGLU-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
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	2.16
logP	3.4172
PSA	67.07
MR	93.2511
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.75272
PM7_Total_Energy_ev	-3386.00889
PM7_Electronic_Energy_ev	-24021.36308
PM7_Dipole_Debye	4.42102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	316.48
PM7_COSMO_Volue_cubic_ang	356.03
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-4.614
PM7_Electronigativity_ev	4.614
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	2.6751691379743656
OPENEYE_Name	3-(2,3-dichlorophenyl)-6-piperazin-1-yl-pyrazin-2-amine
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCNCC3)N
Canonical_SMILES	Nc1nc(cnc1c1cccc(c1Cl)Cl)N1CCNCC1
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)/f/h17H2
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)
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:36nCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHH/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;/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;-1.7481,3.0075,0;-2.6111,1.5027,0;-.8762,2.5075,0;-1.7392,1.0026,0;.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;-2.0713,3.389,0;-1.4281,3.3918,0;-2.7812,1.0325,0;-3.1036,1.589,0;-.7074,2.9782,0;-.3832,2.424,0;-1.4182,.6193,0;-2.0603,.6193,0;-3.045,2.7514,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL5194617_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194617_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194617_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194617_p0.sdf