CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196507_p0 (2539305)

Formula C₁₅H₁₇Cl₂N₅

MW 338.24

InChIKey ZOMCBQFZOKXEMG-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

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 2.79

logP 4.3066

PSA 81.06

MR 94.0488

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.39742

PM7_Total_Energy_ev -3536.31774

PM7_Electronic_Energy_ev -25914.03112

PM7_Dipole_Debye 2.42431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 334.02

PM7_COSMO_Volue_cubic_ang 377.42

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 2.7358886797188755

OPENEYE_Name 6-(4-amino-1-piperidyl)-3-(2,3-dichlorophenyl)pyrazin-2-amine

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

Canonical_SMILES NC1CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl

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)/f/h19H2

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)

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:39nCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHH/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;/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;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-3.2163,4.1449,0;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;3.2543,2.3757,0;3.6852,1.6245,0;-2.8964,4.5292,0;-3.709,4.2298,0;

Duplicates CHEMBL5196507_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196507_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196507_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196507_p0.sdf

Formula	C₁₅H₁₇Cl₂N₅
MW	338.24
InChIKey	ZOMCBQFZOKXEMG-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
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	2.79
logP	4.3066
PSA	81.06
MR	94.0488
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.39742
PM7_Total_Energy_ev	-3536.31774
PM7_Electronic_Energy_ev	-25914.03112
PM7_Dipole_Debye	2.42431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	334.02
PM7_COSMO_Volue_cubic_ang	377.42
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	2.7358886797188755
OPENEYE_Name	6-(4-amino-1-piperidyl)-3-(2,3-dichlorophenyl)pyrazin-2-amine
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)N)N
Canonical_SMILES	NC1CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
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)/f/h19H2
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)
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:39nCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHH/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;/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;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-3.2163,4.1449,0;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;3.2543,2.3757,0;3.6852,1.6245,0;-2.8964,4.5292,0;-3.709,4.2298,0;
Duplicates	CHEMBL5196507_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196507_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196507_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196507_p0.sdf