CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199730_p7 (2542723)

Formula C₁₇H₂₂Cl₂N₅

MW 367.3

InChIKey VHXYBBWMZBKLLM-WSXXTHACNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 3

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 3.5

logP 3.5272

PSA 82.68

MR 104.92

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.96522

PM7_Total_Energy_ev -3842.88864

PM7_Electronic_Energy_ev -29797.7051

PM7_Dipole_Debye 42.98092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.417

PM7_LUMO_Energy_ev -4.087

PM7_COSMO_Area_square_ang 374.58

PM7_COSMO_Volue_cubic_ang 422.53

PM7_Electron_Affinity_ev 4.087

PM7_Ionization_Energy_ev 10.417

PM7_Energy_Gap_ev 6.33

PM7_Global_Hardness_ev 3.165

PM7_Global_Softness_ev 0.315955766192733

PM7_Chemical_Potential_ev -7.252

PM7_Electronigativity_ev 7.252

PM7_Back_Donation_Energy_ev -0.79125

PM7_Electrophilicity_ev 8.308294470774092

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

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

Canonical_SMILES [NH3+]CCC1CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl

InChI 1/C17H21Cl2N5/c18-13-3-1-2-12(15(13)19)16-17(21)23-14(10-22-16)24-8-5-11(4-7-20)6-9-24/h1-3,10-11H,4-9,20H2,(H2,21,23)/p+1/fC17H22Cl2N5/h20H,21H2/q+1

InChI_3D 1S/C17H21Cl2N5/c18-13-3-1-2-12(15(13)19)16-17(21)23-14(10-22-16)24-8-5-11(4-7-20)6-9-24/h1-3,10-11H,4-9,20H2,(H2,21,23)/p+1

AuxInfo 1/1/N:1,2,3,16,11,12,17,13,14,4,15,5,6,9,7,8,10,23,24,22,21,18,19,20/E:(5,6)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNN+ClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;s11;s12;s11s12;s15;s16;s4d8;s9d10;s9s13s14;s10;s17;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s21;s21;s22;s22;s22;/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;-2.6114,1.5027,0;-1.7483,3.0078,0;-1.7395,1.0026,0;-.8763,2.5077,0;-2.6114,2.5028,0;-3.2163,4.1449,0;-3.5619,5.0833,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-3.9076,6.0216,0;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;-3.1039,1.5891,0;-2.7815,1.0326,0;-1.4284,3.392,0;-2.0715,3.3893,0;-2.0605,.6193,0;-1.4185,.6193,0;-.3833,2.4242,0;-.7076,2.9784,0;-3.1037,2.415,0;-3.6855,3.9721,0;-2.7471,4.3177,0;-4.0311,4.9104,0;-3.0928,5.2561,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.3768,5.8488,0;-3.4384,6.1945,0;-4.0804,6.4908,0;

Duplicates CHEMBL5199730_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p7.sdf

Formula	C₁₇H₂₂Cl₂N₅
MW	367.3
InChIKey	VHXYBBWMZBKLLM-WSXXTHACNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	3
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	3.5
logP	3.5272
PSA	82.68
MR	104.92
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.96522
PM7_Total_Energy_ev	-3842.88864
PM7_Electronic_Energy_ev	-29797.7051
PM7_Dipole_Debye	42.98092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.417
PM7_LUMO_Energy_ev	-4.087
PM7_COSMO_Area_square_ang	374.58
PM7_COSMO_Volue_cubic_ang	422.53
PM7_Electron_Affinity_ev	4.087
PM7_Ionization_Energy_ev	10.417
PM7_Energy_Gap_ev	6.33
PM7_Global_Hardness_ev	3.165
PM7_Global_Softness_ev	0.315955766192733
PM7_Chemical_Potential_ev	-7.252
PM7_Electronigativity_ev	7.252
PM7_Back_Donation_Energy_ev	-0.79125
PM7_Electrophilicity_ev	8.308294470774092
OPENEYE_Name	2-[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-piperidyl]ethylammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)CC[NH3+])N
Canonical_SMILES	[NH3+]CCC1CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C17H21Cl2N5/c18-13-3-1-2-12(15(13)19)16-17(21)23-14(10-22-16)24-8-5-11(4-7-20)6-9-24/h1-3,10-11H,4-9,20H2,(H2,21,23)/p+1/fC17H22Cl2N5/h20H,21H2/q+1
InChI_3D	1S/C17H21Cl2N5/c18-13-3-1-2-12(15(13)19)16-17(21)23-14(10-22-16)24-8-5-11(4-7-20)6-9-24/h1-3,10-11H,4-9,20H2,(H2,21,23)/p+1
AuxInfo	1/1/N:1,2,3,16,11,12,17,13,14,4,15,5,6,9,7,8,10,23,24,22,21,18,19,20/E:(5,6)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNN+ClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;s11;s12;s11s12;s15;s16;s4d8;s9d10;s9s13s14;s10;s17;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s21;s21;s22;s22;s22;/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;-2.6114,1.5027,0;-1.7483,3.0078,0;-1.7395,1.0026,0;-.8763,2.5077,0;-2.6114,2.5028,0;-3.2163,4.1449,0;-3.5619,5.0833,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-3.9076,6.0216,0;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;-3.1039,1.5891,0;-2.7815,1.0326,0;-1.4284,3.392,0;-2.0715,3.3893,0;-2.0605,.6193,0;-1.4185,.6193,0;-.3833,2.4242,0;-.7076,2.9784,0;-3.1037,2.415,0;-3.6855,3.9721,0;-2.7471,4.3177,0;-4.0311,4.9104,0;-3.0928,5.2561,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.3768,5.8488,0;-3.4384,6.1945,0;-4.0804,6.4908,0;
Duplicates	CHEMBL5199730_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p7.sdf