CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198900_p7 (2541852)

Formula C₁₆H₂₀Cl₂N₅

MW 353.27

InChIKey XBUGKPLRNYLQPI-FAMRMNLPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

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 3.29

logP 2.8408

PSA 71.65

MR 100.208

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.38242

PM7_Total_Energy_ev -3692.95448

PM7_Electronic_Energy_ev -28137.17846

PM7_Dipole_Debye 32.49675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.986

PM7_LUMO_Energy_ev -4.015

PM7_COSMO_Area_square_ang 355.9

PM7_COSMO_Volue_cubic_ang 404.24

PM7_Electron_Affinity_ev 4.015

PM7_Ionization_Energy_ev 10.986

PM7_Energy_Gap_ev 6.971

PM7_Global_Hardness_ev 3.4855

PM7_Global_Softness_ev 0.2869028833739779

PM7_Chemical_Potential_ev -7.5005

PM7_Electronigativity_ev 7.5005

PM7_Back_Donation_Energy_ev -0.871375

PM7_Electrophilicity_ev 8.070219516568642

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

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)[NH2+]C)N

Canonical_SMILES Nc1nc(cnc1c1cccc(c1Cl)Cl)N1CCC(CC1)[NH2+]C

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)/p+1/fC16H20Cl2N5/h20H,19H2/q+1

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)/p+1

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:43nCCCCCCCCCCCCCCCCNNNNN+ClClHHHHHHHHHHHHHHHHHHHH/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;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;-2.3989,3.3809,0;-3.262,1.8759,0;-1.5269,2.8808,0;-2.3901,1.3758,0;-3.262,2.8759,0;-5.9693,2.3931,0;.8674,-.4976,0;.8674,1.5126,0;-1.5181,1.8757,0;3.2529,1.8757,0;-4.9848,2.5687,0;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;-2.7221,3.7624,0;-2.079,3.7652,0;-3.4321,1.4057,0;-3.7545,1.9622,0;-1.3582,3.3515,0;-1.0339,2.7974,0;-2.0691,.9924,0;-2.7111,.9924,0;-3.4348,3.3451,0;-6.0571,2.8854,0;-5.8815,1.9009,0;-6.4616,2.3054,0;3.2543,2.3757,0;3.6852,1.6245,0;-5.0726,3.0609,0;-4.8971,2.0764,0;

Duplicates CHEMBL5198900_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198900_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198900_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198900_p7.sdf

Formula	C₁₆H₂₀Cl₂N₅
MW	353.27
InChIKey	XBUGKPLRNYLQPI-FAMRMNLPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
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	3.29
logP	2.8408
PSA	71.65
MR	100.208
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.38242
PM7_Total_Energy_ev	-3692.95448
PM7_Electronic_Energy_ev	-28137.17846
PM7_Dipole_Debye	32.49675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.986
PM7_LUMO_Energy_ev	-4.015
PM7_COSMO_Area_square_ang	355.9
PM7_COSMO_Volue_cubic_ang	404.24
PM7_Electron_Affinity_ev	4.015
PM7_Ionization_Energy_ev	10.986
PM7_Energy_Gap_ev	6.971
PM7_Global_Hardness_ev	3.4855
PM7_Global_Softness_ev	0.2869028833739779
PM7_Chemical_Potential_ev	-7.5005
PM7_Electronigativity_ev	7.5005
PM7_Back_Donation_Energy_ev	-0.871375
PM7_Electrophilicity_ev	8.070219516568642
OPENEYE_Name	[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-piperidyl]-methyl-ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)[NH2+]C)N
Canonical_SMILES	Nc1nc(cnc1c1cccc(c1Cl)Cl)N1CCC(CC1)[NH2+]C
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)/p+1/fC16H20Cl2N5/h20H,19H2/q+1
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)/p+1
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:43nCCCCCCCCCCCCCCCCNNNNN+ClClHHHHHHHHHHHHHHHHHHHH/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;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;-2.3989,3.3809,0;-3.262,1.8759,0;-1.5269,2.8808,0;-2.3901,1.3758,0;-3.262,2.8759,0;-5.9693,2.3931,0;.8674,-.4976,0;.8674,1.5126,0;-1.5181,1.8757,0;3.2529,1.8757,0;-4.9848,2.5687,0;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;-2.7221,3.7624,0;-2.079,3.7652,0;-3.4321,1.4057,0;-3.7545,1.9622,0;-1.3582,3.3515,0;-1.0339,2.7974,0;-2.0691,.9924,0;-2.7111,.9924,0;-3.4348,3.3451,0;-6.0571,2.8854,0;-5.8815,1.9009,0;-6.4616,2.3054,0;3.2543,2.3757,0;3.6852,1.6245,0;-5.0726,3.0609,0;-4.8971,2.0764,0;
Duplicates	CHEMBL5198900_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198900_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198900_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198900_p7.sdf