CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197228 (2540088)

Formula C₁₅H₁₆Cl₂N₄O

MW 339.22

InChIKey VCIBLTRYNBYYKB-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.6399

PSA 75.27

MR 92.5032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.81621

PM7_Total_Energy_ev -3631.99604

PM7_Electronic_Energy_ev -26018.51913

PM7_Dipole_Debye 3.26509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 329.99

PM7_COSMO_Volue_cubic_ang 372.09

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 2.7669279799247177

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

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

Canonical_SMILES OC1CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl

InChI 1/C15H16Cl2N4O/c16-11-3-1-2-10(13(11)17)14-15(18)20-12(8-19-14)21-6-4-9(22)5-7-21/h1-3,8-9,22H,4-7H2,(H2,18,20)/f/h18H2

InChI_3D 1S/C15H16Cl2N4O/c16-11-3-1-2-10(13(11)17)14-15(18)20-12(8-19-14)21-6-4-9(22)5-7-21/h1-3,8-9,22H,4-7H2,(H2,18,20)

AuxInfo 1/1/N:1,2,3,11,12,13,14,4,15,5,6,9,7,8,10,21,22,19,16,17,18,20/E:(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHH/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;/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;-4.6564,2.578,0;

Duplicates CHEMBL5197228

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197228.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197228.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197228.sdf

Formula	C₁₅H₁₆Cl₂N₄O
MW	339.22
InChIKey	VCIBLTRYNBYYKB-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.6399
PSA	75.27
MR	92.5032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.81621
PM7_Total_Energy_ev	-3631.99604
PM7_Electronic_Energy_ev	-26018.51913
PM7_Dipole_Debye	3.26509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	329.99
PM7_COSMO_Volue_cubic_ang	372.09
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	2.7669279799247177
OPENEYE_Name	1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]piperidin-4-ol
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)O)N
Canonical_SMILES	OC1CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C15H16Cl2N4O/c16-11-3-1-2-10(13(11)17)14-15(18)20-12(8-19-14)21-6-4-9(22)5-7-21/h1-3,8-9,22H,4-7H2,(H2,18,20)/f/h18H2
InChI_3D	1S/C15H16Cl2N4O/c16-11-3-1-2-10(13(11)17)14-15(18)20-12(8-19-14)21-6-4-9(22)5-7-21/h1-3,8-9,22H,4-7H2,(H2,18,20)
AuxInfo	1/1/N:1,2,3,11,12,13,14,4,15,5,6,9,7,8,10,21,22,19,16,17,18,20/E:(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHH/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;/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;-4.6564,2.578,0;
Duplicates	CHEMBL5197228
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197228.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197228.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197228.sdf