CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00205 (136)

Formula C₁₂H₁₃ClN₄

MW 248.71

InChIKey WKSAUQYGYAYLPV-KHCWMJRFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

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 2.19

logP 3.6862

PSA 77.82

MR 71.0598

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.24505

PM7_Total_Energy_ev -2661.50862

PM7_Electronic_Energy_ev -17353.89688

PM7_Dipole_Debye 2.10351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 262.95

PM7_COSMO_Volue_cubic_ang 289.22

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.716

PM7_Electronigativity_ev 4.716

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.5159113122171948

OPENEYE_Name 5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine

SMILES c1cc(ccc1c2c(nc(nc2N)N)CC)Cl

Canonical_SMILES CCc1nc(N)nc(c1c1ccc(cc1)Cl)N

InChI 1/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)/f/h14-15H2

InChI_3D 1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)

AuxInfo 1/1/N:11,12,1,2,3,4,5,7,8,6,9,10,17,15,16,13,14/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s5;s3d4;d6;s6;;;s8s11;s8d10;d9s10;s9;s10;s7;s1;s2;s3;s4;s11;s11;s11;s12;s12;s15;s15;s16;s16;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-1.5143,-.8771,0;;-3.254,-1.8847,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1193,-2.3859,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB00205

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00205.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00205.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00205.sdf

Formula	C₁₂H₁₃ClN₄
MW	248.71
InChIKey	WKSAUQYGYAYLPV-KHCWMJRFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
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	2.19
logP	3.6862
PSA	77.82
MR	71.0598
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.24505
PM7_Total_Energy_ev	-2661.50862
PM7_Electronic_Energy_ev	-17353.89688
PM7_Dipole_Debye	2.10351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	262.95
PM7_COSMO_Volue_cubic_ang	289.22
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.716
PM7_Electronigativity_ev	4.716
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.5159113122171948
OPENEYE_Name	5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine
SMILES	c1cc(ccc1c2c(nc(nc2N)N)CC)Cl
Canonical_SMILES	CCc1nc(N)nc(c1c1ccc(cc1)Cl)N
InChI	1/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)/f/h14-15H2
InChI_3D	1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
AuxInfo	1/1/N:11,12,1,2,3,4,5,7,8,6,9,10,17,15,16,13,14/E:(3,4)(5,6)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s5;s3d4;d6;s6;;;s8s11;s8d10;d9s10;s9;s10;s7;s1;s2;s3;s4;s11;s11;s11;s12;s12;s15;s15;s16;s16;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-1.5143,-.8771,0;;-3.254,-1.8847,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1193,-2.3859,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB00205
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00205.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00205.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00205.sdf