CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196507_p7 (2539306)

Formula C₁₅H₁₈Cl₂N₅

MW 339.25

InChIKey ZOMCBQFZOKXEMG-BXNILPQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.8895

PSA 82.68

MR 95.3065

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.07373

PM7_Total_Energy_ev -3543.10422

PM7_Electronic_Energy_ev -26267.38493

PM7_Dipole_Debye 33.35309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.041

PM7_LUMO_Energy_ev -3.886

PM7_COSMO_Area_square_ang 336.31

PM7_COSMO_Volue_cubic_ang 380.43

PM7_Electron_Affinity_ev 3.886

PM7_Ionization_Energy_ev 11.041

PM7_Energy_Gap_ev 7.155

PM7_Global_Hardness_ev 3.5775

PM7_Global_Softness_ev 0.27952480782669464

PM7_Chemical_Potential_ev -7.4635

PM7_Electronigativity_ev 7.4635

PM7_Back_Donation_Energy_ev -0.894375

PM7_Electrophilicity_ev 7.785301502445842

OPENEYE_Name [1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-piperidyl]ammonium

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)[NH3+])N

Canonical_SMILES Nc1nc(cnc1c1cccc(c1Cl)Cl)N1CCC(CC1)[NH3+]

InChI 1/C15H17Cl2N5/c16-11-3-1-2-10(13(11)17)14-15(19)21-12(8-20-14)22-6-4-9(18)5-7-22/h1-3,8-9H,4-7,18H2,(H2,19,21)/p+1/fC15H18Cl2N5/h18H,19H2/q+1

InChI_3D 1S/C15H17Cl2N5/c16-11-3-1-2-10(13(11)17)14-15(19)21-12(8-20-14)22-6-4-9(18)5-7-22/h1-3,8-9H,4-7,18H2,(H2,19,21)/p+1

AuxInfo 1/1/N:1,2,3,11,12,13,14,4,15,5,6,9,7,8,10,21,22,20,19,16,17,18/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNN+ClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;s11;s12;s11s12;s4d8;s9d10;s9s13s14;s10;s15;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s19;s19;s20;s20;s20;/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;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.3342,2.1956,0;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;-2.7842,2.9719,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.2465,1.7033,0;-4.422,2.6878,0;-4.8265,2.1078,0;

Duplicates CHEMBL5196507_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196507_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196507_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196507_p7.sdf

Formula	C₁₅H₁₈Cl₂N₅
MW	339.25
InChIKey	ZOMCBQFZOKXEMG-BXNILPQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.8895
PSA	82.68
MR	95.3065
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.07373
PM7_Total_Energy_ev	-3543.10422
PM7_Electronic_Energy_ev	-26267.38493
PM7_Dipole_Debye	33.35309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.041
PM7_LUMO_Energy_ev	-3.886
PM7_COSMO_Area_square_ang	336.31
PM7_COSMO_Volue_cubic_ang	380.43
PM7_Electron_Affinity_ev	3.886
PM7_Ionization_Energy_ev	11.041
PM7_Energy_Gap_ev	7.155
PM7_Global_Hardness_ev	3.5775
PM7_Global_Softness_ev	0.27952480782669464
PM7_Chemical_Potential_ev	-7.4635
PM7_Electronigativity_ev	7.4635
PM7_Back_Donation_Energy_ev	-0.894375
PM7_Electrophilicity_ev	7.785301502445842
OPENEYE_Name	[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-piperidyl]ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)[NH3+])N
Canonical_SMILES	Nc1nc(cnc1c1cccc(c1Cl)Cl)N1CCC(CC1)[NH3+]
InChI	1/C15H17Cl2N5/c16-11-3-1-2-10(13(11)17)14-15(19)21-12(8-20-14)22-6-4-9(18)5-7-22/h1-3,8-9H,4-7,18H2,(H2,19,21)/p+1/fC15H18Cl2N5/h18H,19H2/q+1
InChI_3D	1S/C15H17Cl2N5/c16-11-3-1-2-10(13(11)17)14-15(19)21-12(8-20-14)22-6-4-9(18)5-7-22/h1-3,8-9H,4-7,18H2,(H2,19,21)/p+1
AuxInfo	1/1/N:1,2,3,11,12,13,14,4,15,5,6,9,7,8,10,21,22,20,19,16,17,18/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNN+ClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;s11;s12;s11s12;s4d8;s9d10;s9s13s14;s10;s15;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s19;s19;s20;s20;s20;/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;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-4.3342,2.1956,0;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;-2.7842,2.9719,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.2465,1.7033,0;-4.422,2.6878,0;-4.8265,2.1078,0;
Duplicates	CHEMBL5196507_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196507_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196507_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196507_p7.sdf