CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04655 (4970)

Formula C₁₁H₁₀Cl₂N₄

MW 269.13

InChIKey VQJHOPSWBGJHQS-KHCWMJRFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 4.0856

PSA 77.82

MR 71.2628

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.1524

PM7_Total_Energy_ev -2765.02487

PM7_Electronic_Energy_ev -17200.95634

PM7_Dipole_Debye 3.58732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 264.61

PM7_COSMO_Volue_cubic_ang 289.12

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.972

PM7_Electronigativity_ev 4.972

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.8671751333797264

OPENEYE_Name 5-(3,4-dichlorophenyl)-6-methyl-pyrimidine-2,4-diamine

SMILES c1cc(c(cc1c2c(nc(nc2N)N)C)Cl)Cl

Canonical_SMILES Nc1nc(C)c(c(n1)N)c1ccc(c(c1)Cl)Cl

InChI 1/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)/f/h14-15H2

InChI_3D 1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)

AuxInfo 1/1/N:11,1,2,3,8,4,6,7,5,9,10,16,17,14,15,12,13/F:m/rA:27nCCCCCCCCCCCNNNNClClHHHHHHHHHH/rB:d1;;s1d3;s4;s2;s3d6;d5;s5;;s8;s8d10;d9s10;s9;s10;s6;s7;s1;s2;s3;s11;s11;s11;s14;s14;s15;s15;/rC:-1.5144,-1.8771,0;-2.3776,-2.3821,0;-2.3863,-.377,0;-1.5143,-.8771,0;;-3.2495,-1.882,0;-3.2583,-.8769,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1126,-2.387,0;-4.1257,-.3793,0;-1.0807,-2.1259,0;-2.3754,-2.8821,0;-2.3862,.123,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB04655

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04655.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04655.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04655.sdf

Formula	C₁₁H₁₀Cl₂N₄
MW	269.13
InChIKey	VQJHOPSWBGJHQS-KHCWMJRFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	4.0856
PSA	77.82
MR	71.2628
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.1524
PM7_Total_Energy_ev	-2765.02487
PM7_Electronic_Energy_ev	-17200.95634
PM7_Dipole_Debye	3.58732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	264.61
PM7_COSMO_Volue_cubic_ang	289.12
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.972
PM7_Electronigativity_ev	4.972
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.8671751333797264
OPENEYE_Name	5-(3,4-dichlorophenyl)-6-methyl-pyrimidine-2,4-diamine
SMILES	c1cc(c(cc1c2c(nc(nc2N)N)C)Cl)Cl
Canonical_SMILES	Nc1nc(C)c(c(n1)N)c1ccc(c(c1)Cl)Cl
InChI	1/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)/f/h14-15H2
InChI_3D	1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)
AuxInfo	1/1/N:11,1,2,3,8,4,6,7,5,9,10,16,17,14,15,12,13/F:m/rA:27nCCCCCCCCCCCNNNNClClHHHHHHHHHH/rB:d1;;s1d3;s4;s2;s3d6;d5;s5;;s8;s8d10;d9s10;s9;s10;s6;s7;s1;s2;s3;s11;s11;s11;s14;s14;s15;s15;/rC:-1.5144,-1.8771,0;-2.3776,-2.3821,0;-2.3863,-.377,0;-1.5143,-.8771,0;;-3.2495,-1.882,0;-3.2583,-.8769,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1126,-2.387,0;-4.1257,-.3793,0;-1.0807,-2.1259,0;-2.3754,-2.8821,0;-2.3862,.123,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB04655
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04655.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04655.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04655.sdf