CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196311 (2539077)

Formula C₁₄H₁₄Cl₂N₄O

MW 325.2

InChIKey MIZNBCBRBCVNCB-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.5154

PSA 64.27

MR 87.6194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.4985

PM7_Total_Energy_ev -3481.62915

PM7_Electronic_Energy_ev -24174.33926

PM7_Dipole_Debye 2.91313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 313.88

PM7_COSMO_Volue_cubic_ang 351.53

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.7332752158678515

OPENEYE_Name 3-(2,3-dichlorophenyl)-6-morpholino-pyrazin-2-amine

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCOCC3)N

Canonical_SMILES Nc1nc(cnc1c1cccc(c1Cl)Cl)N1CCOCC1

InChI 1/C14H14Cl2N4O/c15-10-3-1-2-9(12(10)16)13-14(17)19-11(8-18-13)20-4-6-21-7-5-20/h1-3,8H,4-7H2,(H2,17,19)/f/h17H2

InChI_3D 1S/C14H14Cl2N4O/c15-10-3-1-2-9(12(10)16)13-14(17)19-11(8-18-13)20-4-6-21-7-5-20/h1-3,8H,4-7H2,(H2,17,19)

AuxInfo 1/1/N:1,2,3,11,12,13,14,4,5,6,9,7,8,10,20,21,18,15,16,17,19/E:(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;s11;s12;s4d8;s9d10;s9s11s12;s10;s13s14;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;/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;-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-2.6114,2.5028,0;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;-1.4074,.6161,0;-2.0505,.6133,0;-.6973,2.9728,0;-.375,2.4163,0;-2.7713,1.027,0;-3.0956,1.5811,0;-2.0604,3.3861,0;-1.4184,3.386,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL5196311

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196311.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196311.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196311.sdf

Formula	C₁₄H₁₄Cl₂N₄O
MW	325.2
InChIKey	MIZNBCBRBCVNCB-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.5154
PSA	64.27
MR	87.6194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.4985
PM7_Total_Energy_ev	-3481.62915
PM7_Electronic_Energy_ev	-24174.33926
PM7_Dipole_Debye	2.91313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	313.88
PM7_COSMO_Volue_cubic_ang	351.53
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.7332752158678515
OPENEYE_Name	3-(2,3-dichlorophenyl)-6-morpholino-pyrazin-2-amine
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCOCC3)N
Canonical_SMILES	Nc1nc(cnc1c1cccc(c1Cl)Cl)N1CCOCC1
InChI	1/C14H14Cl2N4O/c15-10-3-1-2-9(12(10)16)13-14(17)19-11(8-18-13)20-4-6-21-7-5-20/h1-3,8H,4-7H2,(H2,17,19)/f/h17H2
InChI_3D	1S/C14H14Cl2N4O/c15-10-3-1-2-9(12(10)16)13-14(17)19-11(8-18-13)20-4-6-21-7-5-20/h1-3,8H,4-7H2,(H2,17,19)
AuxInfo	1/1/N:1,2,3,11,12,13,14,4,5,6,9,7,8,10,20,21,18,15,16,17,19/E:(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;s11;s12;s4d8;s9d10;s9s11s12;s10;s13s14;s6;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;/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;-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-2.6114,2.5028,0;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;-1.4074,.6161,0;-2.0505,.6133,0;-.6973,2.9728,0;-.375,2.4163,0;-2.7713,1.027,0;-3.0956,1.5811,0;-2.0604,3.3861,0;-1.4184,3.386,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL5196311
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196311.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196311.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196311.sdf