CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08734_p7 (8358)

Formula C₁₄H₂₀Cl₃N₅O₂

MW 396.7

InChIKey MJZJYWCQPMNPRM-PYWMMDMSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.6665

PSA 121.44

MR 108.795

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 371.90216

PM7_Total_Energy_ev -4292.80616

PM7_Electronic_Energy_ev -32351.90957

PM7_Dipole_Debye 44.82086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.298

PM7_LUMO_Energy_ev -9.006

PM7_COSMO_Area_square_ang 375.13

PM7_COSMO_Volue_cubic_ang 434.62

PM7_Electron_Affinity_ev 9.006

PM7_Ionization_Energy_ev 13.298

PM7_Energy_Gap_ev 4.292

PM7_Global_Hardness_ev 2.146

PM7_Global_Softness_ev 0.4659832246039143

PM7_Chemical_Potential_ev -11.152

PM7_Electronigativity_ev 11.152

PM7_Back_Donation_Energy_ev -0.5365

PM7_Electrophilicity_ev 28.976492078285183

OPENEYE_Name 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-3,5-diium-2,4-diamine

SMILES c1c(c(cc(c1Cl)Cl)Cl)OCCCON2C(=[NH+]C(=[NH+]C2(C)C)N)N

Canonical_SMILES NC1=[NH]C(N(C(=[NH]1)N)OCCCOc1cc(Cl)c(cc1Cl)Cl)(C)C

InChI 1/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)/p+2/fC14H20Cl3N5O2/h20-21H,18-19H2/q+2

InChI_3D 1S/C14H20Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7,20-21H,3-5,18-19H2,1-2H3

AuxInfo 1/1/N:10,11,12,13,14,2,1,6,4,5,3,7,8,9,24,22,23,18,19,16,15,17,20,21/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCN+N+NNNOOClClClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s9;;s12;s12;d7s9;s7d8;s8s9;s7;s8;s3s13;s14s17;s4;s5;s6;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;s19;s19;s15;s16;/rC:2.3782,-7.3812,0;.6416,-6.3787,0;2.3767,-6.3811,0;1.5069,-7.8825,0;1.5129,-5.8774,0;.6342,-7.3838,0;;.8675,-1.5027,0;1.735,0,0;2.34,1.6421,0;3.4578,-.3073,0;3.2464,-3.8824,0;3.2449,-4.8824,0;3.2478,-2.8824,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;3.2435,-5.8824,0;3.2493,-1.8824,0;1.5084,-8.8825,0;1.5158,-4.8774,0;-.2325,-7.8826,0;2.8112,-7.6312,0;.2097,-6.1268,0;1.8708,1.815,0;2.8092,1.4692,0;2.5129,2.1113,0;3.5456,.185,0;3.37,-.7995,0;3.95,-.3951,0;2.7464,-3.8817,0;3.7464,-3.8831,0;3.7449,-4.8831,0;2.7449,-4.8817,0;2.7478,-2.8817,0;3.7478,-2.8831,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;.8675,1.0077,0;-.4326,-1.2558,0;

Duplicates DB08734_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08734_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08734_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08734_p7.sdf

Formula	C₁₄H₂₀Cl₃N₅O₂
MW	396.7
InChIKey	MJZJYWCQPMNPRM-PYWMMDMSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.6665
PSA	121.44
MR	108.795
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	371.90216
PM7_Total_Energy_ev	-4292.80616
PM7_Electronic_Energy_ev	-32351.90957
PM7_Dipole_Debye	44.82086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.298
PM7_LUMO_Energy_ev	-9.006
PM7_COSMO_Area_square_ang	375.13
PM7_COSMO_Volue_cubic_ang	434.62
PM7_Electron_Affinity_ev	9.006
PM7_Ionization_Energy_ev	13.298
PM7_Energy_Gap_ev	4.292
PM7_Global_Hardness_ev	2.146
PM7_Global_Softness_ev	0.4659832246039143
PM7_Chemical_Potential_ev	-11.152
PM7_Electronigativity_ev	11.152
PM7_Back_Donation_Energy_ev	-0.5365
PM7_Electrophilicity_ev	28.976492078285183
OPENEYE_Name	6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-3,5-diium-2,4-diamine
SMILES	c1c(c(cc(c1Cl)Cl)Cl)OCCCON2C(=[NH+]C(=[NH+]C2(C)C)N)N
Canonical_SMILES	NC1=[NH]C(N(C(=[NH]1)N)OCCCOc1cc(Cl)c(cc1Cl)Cl)(C)C
InChI	1/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)/p+2/fC14H20Cl3N5O2/h20-21H,18-19H2/q+2
InChI_3D	1S/C14H20Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7,20-21H,3-5,18-19H2,1-2H3
AuxInfo	1/1/N:10,11,12,13,14,2,1,6,4,5,3,7,8,9,24,22,23,18,19,16,15,17,20,21/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCN+N+NNNOOClClClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s9;;s12;s12;d7s9;s7d8;s8s9;s7;s8;s3s13;s14s17;s4;s5;s6;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s18;s19;s19;s15;s16;/rC:2.3782,-7.3812,0;.6416,-6.3787,0;2.3767,-6.3811,0;1.5069,-7.8825,0;1.5129,-5.8774,0;.6342,-7.3838,0;;.8675,-1.5027,0;1.735,0,0;2.34,1.6421,0;3.4578,-.3073,0;3.2464,-3.8824,0;3.2449,-4.8824,0;3.2478,-2.8824,0;.8675,.5077,0;0,-1.0052,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;3.2435,-5.8824,0;3.2493,-1.8824,0;1.5084,-8.8825,0;1.5158,-4.8774,0;-.2325,-7.8826,0;2.8112,-7.6312,0;.2097,-6.1268,0;1.8708,1.815,0;2.8092,1.4692,0;2.5129,2.1113,0;3.5456,.185,0;3.37,-.7995,0;3.95,-.3951,0;2.7464,-3.8817,0;3.7464,-3.8831,0;3.7449,-4.8831,0;2.7449,-4.8817,0;2.7478,-2.8817,0;3.7478,-2.8831,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;.8675,1.0077,0;-.4326,-1.2558,0;
Duplicates	DB08734_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08734_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08734_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08734_p7.sdf