CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08076_p0 (7622)

Formula C₁₅H₁₃Cl₂N₅

MW 334.21

InChIKey CKSSZTMRRVJNNG-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 4.167

PSA 69.62

MR 88.3924

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.96052

PM7_Total_Energy_ev -3481.93832

PM7_Electronic_Energy_ev -24929.70405

PM7_Dipole_Debye 6.61112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -1.071

PM7_COSMO_Area_square_ang 324.23

PM7_COSMO_Volue_cubic_ang 362.27

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 3.159969381841597

OPENEYE_Name 4-[1-[(2,6-dichlorophenyl)methyl]-2-methyl-imidazol-4-yl]pyrimidin-2-amine

SMILES c1cc(c(c(c1)Cl)Cn2cc(nc2C)c3ccnc(n3)N)Cl

Canonical_SMILES Nc1nccc(n1)c1cn(c(n1)C)Cc1c(Cl)cccc1Cl

InChI 1/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)/f/h18H2

InChI_3D 1S/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)

AuxInfo 1/1/N:14,1,2,3,4,5,15,6,12,7,8,9,10,11,13,21,22,20,16,17,18,19/E:(3,4)(11,12)(16,17)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2d7;d3s7;s4;d6s10;;;s12;s7;s5d13;s11d12;d10s13;s6s12s15;s13;s8;s9;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s20;s20;/rC:3.7417,-6.2674,0;4.1405,-5.3504,0;2.7426,-6.3783,0;;0,1.0051,0;1.6757,-2.0865,0;2.5513,-4.6539,0;3.5503,-4.543,0;2.1424,-5.5721,0;.8674,-.4976,0;.8674,-1.4976,0;.3666,-3.0402,0;1.7348,1.0051,0;-.2211,-3.8492,0;1.9612,-3.8466,0;.8674,1.5126,0;.058,-2.0873,0;1.7348,0,0;1.3711,-3.0392,0;3.2529,1.8757,0;3.9531,-3.6277,0;1.1485,-5.6824,0;4.0385,-6.6698,0;4.6374,-5.2952,0;2.5433,-6.8368,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1509,-1.9312,0;.1834,-4.1431,0;-.6257,-3.5553,0;-.515,-4.2537,0;1.5575,-4.1416,0;2.3648,-3.5515,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB08076_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08076_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08076_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08076_p0.sdf

Formula	C₁₅H₁₃Cl₂N₅
MW	334.21
InChIKey	CKSSZTMRRVJNNG-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	4.167
PSA	69.62
MR	88.3924
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.96052
PM7_Total_Energy_ev	-3481.93832
PM7_Electronic_Energy_ev	-24929.70405
PM7_Dipole_Debye	6.61112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-1.071
PM7_COSMO_Area_square_ang	324.23
PM7_COSMO_Volue_cubic_ang	362.27
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	3.159969381841597
OPENEYE_Name	4-[1-[(2,6-dichlorophenyl)methyl]-2-methyl-imidazol-4-yl]pyrimidin-2-amine
SMILES	c1cc(c(c(c1)Cl)Cn2cc(nc2C)c3ccnc(n3)N)Cl
Canonical_SMILES	Nc1nccc(n1)c1cn(c(n1)C)Cc1c(Cl)cccc1Cl
InChI	1/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)/f/h18H2
InChI_3D	1S/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)
AuxInfo	1/1/N:14,1,2,3,4,5,15,6,12,7,8,9,10,11,13,21,22,20,16,17,18,19/E:(3,4)(11,12)(16,17)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2d7;d3s7;s4;d6s10;;;s12;s7;s5d13;s11d12;d10s13;s6s12s15;s13;s8;s9;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s20;s20;/rC:3.7417,-6.2674,0;4.1405,-5.3504,0;2.7426,-6.3783,0;;0,1.0051,0;1.6757,-2.0865,0;2.5513,-4.6539,0;3.5503,-4.543,0;2.1424,-5.5721,0;.8674,-.4976,0;.8674,-1.4976,0;.3666,-3.0402,0;1.7348,1.0051,0;-.2211,-3.8492,0;1.9612,-3.8466,0;.8674,1.5126,0;.058,-2.0873,0;1.7348,0,0;1.3711,-3.0392,0;3.2529,1.8757,0;3.9531,-3.6277,0;1.1485,-5.6824,0;4.0385,-6.6698,0;4.6374,-5.2952,0;2.5433,-6.8368,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1509,-1.9312,0;.1834,-4.1431,0;-.6257,-3.5553,0;-.515,-4.2537,0;1.5575,-4.1416,0;2.3648,-3.5515,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB08076_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08076_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08076_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08076_p0.sdf