CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08076_p7 (7623)

Formula C₁₅H₁₄Cl₂N₅

MW 335.22

InChIKey CKSSZTMRRVJNNG-JXSDOUMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.3812

PSA 72.52

MR 89.3551

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.01833

PM7_Total_Energy_ev -3489.22482

PM7_Electronic_Energy_ev -25345.61295

PM7_Dipole_Debye 5.28149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.192

PM7_LUMO_Energy_ev -4.367

PM7_COSMO_Area_square_ang 325.55

PM7_COSMO_Volue_cubic_ang 364.78

PM7_Electron_Affinity_ev 4.367

PM7_Ionization_Energy_ev 12.192

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -8.2795

PM7_Electronigativity_ev 8.2795

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 8.760398753993611

OPENEYE_Name 4-[1-[(2,6-dichlorophenyl)methyl]-2-methyl-imidazol-3-ium-4-yl]pyrimidin-2-amine

SMILES c1cc(c(c(c1)Cl)Cn2cc([nH+]c2C)c3ccnc(n3)N)Cl

Canonical_SMILES Nc1nccc(n1)c1cn(c([nH]1)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)/p+1/fC15H14Cl2N5/h20H,18H2/q+1

InChI_3D 1S/C15H14Cl2N5/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/h2-6,8,20H,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:36nCCCCCCCCCCCCCCCNN+NNNClClHHHHHHHHHHHHHH/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;s17;/rC:-1.9862,-6.2773,0;-.9912,-6.3776,0;-2.3964,-5.3596,0;;0,1.0051,0;.0566,-2.0829,0;-.8124,-4.6517,0;-.4022,-5.5694,0;-1.8115,-4.5421,0;.8674,-.4976,0;.8674,-1.4976,0;1.3673,-3.0381,0;1.7348,1.0051,0;1.9537,-3.8481,0;-.2234,-3.8436,0;.8674,1.5126,0;1.6784,-2.0831,0;1.7348,0,0;.3657,-3.0354,0;3.2529,1.8757,0;.5923,-5.674,0;-2.2196,-3.6292,0;-2.279,-6.6827,0;-.7872,-6.834,0;-2.8939,-5.3095,0;-.4327,-.2506,0;-.4337,1.2538,0;-.4187,-1.9276,0;2.3587,-3.5549,0;1.5487,-4.1413,0;2.2469,-4.2532,0;-.6274,-3.5491,0;.1807,-4.1381,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1538,-1.928,0;

Duplicates DB08076_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08076_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08076_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08076_p7.sdf

Formula	C₁₅H₁₄Cl₂N₅
MW	335.22
InChIKey	CKSSZTMRRVJNNG-JXSDOUMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.3812
PSA	72.52
MR	89.3551
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.01833
PM7_Total_Energy_ev	-3489.22482
PM7_Electronic_Energy_ev	-25345.61295
PM7_Dipole_Debye	5.28149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.192
PM7_LUMO_Energy_ev	-4.367
PM7_COSMO_Area_square_ang	325.55
PM7_COSMO_Volue_cubic_ang	364.78
PM7_Electron_Affinity_ev	4.367
PM7_Ionization_Energy_ev	12.192
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-8.2795
PM7_Electronigativity_ev	8.2795
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	8.760398753993611
OPENEYE_Name	4-[1-[(2,6-dichlorophenyl)methyl]-2-methyl-imidazol-3-ium-4-yl]pyrimidin-2-amine
SMILES	c1cc(c(c(c1)Cl)Cn2cc([nH+]c2C)c3ccnc(n3)N)Cl
Canonical_SMILES	Nc1nccc(n1)c1cn(c([nH]1)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)/p+1/fC15H14Cl2N5/h20H,18H2/q+1
InChI_3D	1S/C15H14Cl2N5/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/h2-6,8,20H,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:36nCCCCCCCCCCCCCCCNN+NNNClClHHHHHHHHHHHHHH/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;s17;/rC:-1.9862,-6.2773,0;-.9912,-6.3776,0;-2.3964,-5.3596,0;;0,1.0051,0;.0566,-2.0829,0;-.8124,-4.6517,0;-.4022,-5.5694,0;-1.8115,-4.5421,0;.8674,-.4976,0;.8674,-1.4976,0;1.3673,-3.0381,0;1.7348,1.0051,0;1.9537,-3.8481,0;-.2234,-3.8436,0;.8674,1.5126,0;1.6784,-2.0831,0;1.7348,0,0;.3657,-3.0354,0;3.2529,1.8757,0;.5923,-5.674,0;-2.2196,-3.6292,0;-2.279,-6.6827,0;-.7872,-6.834,0;-2.8939,-5.3095,0;-.4327,-.2506,0;-.4337,1.2538,0;-.4187,-1.9276,0;2.3587,-3.5549,0;1.5487,-4.1413,0;2.2469,-4.2532,0;-.6274,-3.5491,0;.1807,-4.1381,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1538,-1.928,0;
Duplicates	DB08076_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08076_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08076_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08076_p7.sdf