CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199730_p0 (2542722)

Formula C₁₇H₂₁Cl₂N₅

MW 366.29

InChIKey VHXYBBWMZBKLLM-QVUQFMIFNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 4.9443

PSA 81.06

MR 103.663

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.38054

PM7_Total_Energy_ev -3836.09496

PM7_Electronic_Energy_ev -29472.51993

PM7_Dipole_Debye 4.11603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 372.1

PM7_COSMO_Volue_cubic_ang 419.84

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 2.689809783293436

OPENEYE_Name 6-[4-(2-aminoethyl)-1-piperidyl]-3-(2,3-dichlorophenyl)pyrazin-2-amine

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)CCN)N

Canonical_SMILES NCCC1CCN(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)/f/h21H2

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)

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:45nCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.3342,2.1956,0;-5.3187,2.02,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-6.3032,1.8445,0;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;-4.422,2.6878,0;-4.2465,1.7033,0;-5.4065,2.5123,0;-5.2309,1.5278,0;3.2543,2.3757,0;3.6852,1.6245,0;-6.6253,2.2269,0;-6.4733,1.3743,0;

Duplicates CHEMBL5199730_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p0.sdf

Formula	C₁₇H₂₁Cl₂N₅
MW	366.29
InChIKey	VHXYBBWMZBKLLM-QVUQFMIFNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	4.9443
PSA	81.06
MR	103.663
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.38054
PM7_Total_Energy_ev	-3836.09496
PM7_Electronic_Energy_ev	-29472.51993
PM7_Dipole_Debye	4.11603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	372.1
PM7_COSMO_Volue_cubic_ang	419.84
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	2.689809783293436
OPENEYE_Name	6-[4-(2-aminoethyl)-1-piperidyl]-3-(2,3-dichlorophenyl)pyrazin-2-amine
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)CCN)N
Canonical_SMILES	NCCC1CCN(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)/f/h21H2
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)
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:45nCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.3342,2.1956,0;-5.3187,2.02,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-6.3032,1.8445,0;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;-4.422,2.6878,0;-4.2465,1.7033,0;-5.4065,2.5123,0;-5.2309,1.5278,0;3.2543,2.3757,0;3.6852,1.6245,0;-6.6253,2.2269,0;-6.4733,1.3743,0;
Duplicates	CHEMBL5199730_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199730_p0.sdf