CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194042 (2536610)

Formula C₁₄H₁₃Cl₂N₅O

MW 338.2

InChIKey LDKDIZZRDXAANY-VRGMUVNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.9438

PSA 84.14

MR 93.4511

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.29487

PM7_Total_Energy_ev -3654.70104

PM7_Electronic_Energy_ev -25451.08436

PM7_Dipole_Debye 5.28652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 321.59

PM7_COSMO_Volue_cubic_ang 359.31

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.068

PM7_Global_Hardness_ev 4.034

PM7_Global_Softness_ev 0.2478929102627665

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -1.0085

PM7_Electrophilicity_ev 2.773041646008924

OPENEYE_Name 4-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]piperazin-2-one

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CC(=O)NCC3)N

Canonical_SMILES O=C1NCCN(C1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl

InChI 1/C14H13Cl2N5O/c15-9-3-1-2-8(12(9)16)13-14(17)20-10(6-19-13)21-5-4-18-11(22)7-21/h1-3,6H,4-5,7H2,(H2,17,20)(H,18,22)/f/h18H,17H2

InChI_3D 1S/C14H13Cl2N5O/c15-9-3-1-2-8(12(9)16)13-14(17)20-10(6-19-13)21-5-4-18-11(22)7-21/h1-3,6H,4-5,7H2,(H2,17,20)(H,18,22)

AuxInfo 1/1/N:1,2,3,13,14,4,12,5,6,9,11,7,8,10,21,22,19,17,15,16,18,20/F:m/rA:35cCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;s11;;s13;s4d8;s9d10;s11s13;s9s12s14;s10;d11;s6;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s17;s19;s19;/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;-1.7481,3.0075,0;-.8762,2.5075,0;-2.6111,1.5027,0;-1.7392,1.0026,0;.8674,-.4976,0;.8674,1.5126,0;-2.6112,2.5027,0;-.8675,1.5026,0;3.2529,1.8757,0;-1.7523,4.0075,0;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;-.7074,2.9782,0;-.3832,2.424,0;-2.7812,1.0325,0;-3.1036,1.589,0;-1.4182,.6193,0;-2.0603,.6193,0;-3.045,2.7514,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL5194042

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194042.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194042.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194042.sdf

Formula	C₁₄H₁₃Cl₂N₅O
MW	338.2
InChIKey	LDKDIZZRDXAANY-VRGMUVNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.9438
PSA	84.14
MR	93.4511
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.29487
PM7_Total_Energy_ev	-3654.70104
PM7_Electronic_Energy_ev	-25451.08436
PM7_Dipole_Debye	5.28652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	321.59
PM7_COSMO_Volue_cubic_ang	359.31
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.068
PM7_Global_Hardness_ev	4.034
PM7_Global_Softness_ev	0.2478929102627665
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-1.0085
PM7_Electrophilicity_ev	2.773041646008924
OPENEYE_Name	4-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]piperazin-2-one
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CC(=O)NCC3)N
Canonical_SMILES	O=C1NCCN(C1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C14H13Cl2N5O/c15-9-3-1-2-8(12(9)16)13-14(17)20-10(6-19-13)21-5-4-18-11(22)7-21/h1-3,6H,4-5,7H2,(H2,17,20)(H,18,22)/f/h18H,17H2
InChI_3D	1S/C14H13Cl2N5O/c15-9-3-1-2-8(12(9)16)13-14(17)20-10(6-19-13)21-5-4-18-11(22)7-21/h1-3,6H,4-5,7H2,(H2,17,20)(H,18,22)
AuxInfo	1/1/N:1,2,3,13,14,4,12,5,6,9,11,7,8,10,21,22,19,17,15,16,18,20/F:m/rA:35cCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;s11;;s13;s4d8;s9d10;s11s13;s9s12s14;s10;d11;s6;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s17;s19;s19;/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;-1.7481,3.0075,0;-.8762,2.5075,0;-2.6111,1.5027,0;-1.7392,1.0026,0;.8674,-.4976,0;.8674,1.5126,0;-2.6112,2.5027,0;-.8675,1.5026,0;3.2529,1.8757,0;-1.7523,4.0075,0;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;-.7074,2.9782,0;-.3832,2.424,0;-2.7812,1.0325,0;-3.1036,1.589,0;-1.4182,.6193,0;-2.0603,.6193,0;-3.045,2.7514,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL5194042
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194042.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194042.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194042.sdf