CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13779_s0_p7_t0 (11568)

Formula C₉H₁₃Cl₂N₄O

MW 264.13

InChIKey XIHXRRMCNSMUET-VOBSNKFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.5246

PSA 87.74

MR 65.7272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.3552

PM7_Total_Energy_ev -2845.34932

PM7_Electronic_Energy_ev -16885.94306

PM7_Dipole_Debye 9.39349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.585

PM7_LUMO_Energy_ev -5.889

PM7_COSMO_Area_square_ang 277.19

PM7_COSMO_Volue_cubic_ang 293.93

PM7_Electron_Affinity_ev 5.889

PM7_Ionization_Energy_ev 12.585

PM7_Energy_Gap_ev 6.696

PM7_Global_Hardness_ev 3.348

PM7_Global_Softness_ev 0.2986857825567503

PM7_Chemical_Potential_ev -9.237

PM7_Electronigativity_ev 9.237

PM7_Back_Donation_Energy_ev -0.837

PM7_Electrophilicity_ev 12.74225940860215

OPENEYE_Name 2-(2,6-dichlorophenoxy)ethyl-guanidino-ammonium

SMILES c1cc(c(c(c1)Cl)OCC[NH2+]NC(=N)N)Cl

Canonical_SMILES NC(=N)N[NH2+]CCOc1c(Cl)cccc1Cl

InChI 1/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)/p+1/fC9H13Cl2N4O/h12,14-15H,13H2/q+1

InChI_3D 1S/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)/p+1

AuxInfo 1/1/N:1,2,3,8,9,5,6,4,7,15,16,10,11,13,12,14/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:(2,3)(6,7)(10,11)/rA:29nCCCCCCCCCNNNN+OClClHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;w7;s7;s7;s8s12;s4s9;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.1902,-1.0101,0;3.4641,.995,0;2.5995,1.4976,0;4.3227,-1.5075,0;6.0548,-1.5126,0;5.1932,-.0101,0;4.3286,.4925,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.2128,.5628,0;3.7154,1.4273,0;2.8508,1.9299,0;2.3483,1.0653,0;3.8905,-1.2562,0;6.0533,-2.0126,0;6.4885,-1.2639,0;5.6269,.2387,0;4.0774,.0602,0;4.5799,.9248,0;

Duplicates DB13779_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p7_t0.sdf

Formula	C₉H₁₃Cl₂N₄O
MW	264.13
InChIKey	XIHXRRMCNSMUET-VOBSNKFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.5246
PSA	87.74
MR	65.7272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.3552
PM7_Total_Energy_ev	-2845.34932
PM7_Electronic_Energy_ev	-16885.94306
PM7_Dipole_Debye	9.39349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.585
PM7_LUMO_Energy_ev	-5.889
PM7_COSMO_Area_square_ang	277.19
PM7_COSMO_Volue_cubic_ang	293.93
PM7_Electron_Affinity_ev	5.889
PM7_Ionization_Energy_ev	12.585
PM7_Energy_Gap_ev	6.696
PM7_Global_Hardness_ev	3.348
PM7_Global_Softness_ev	0.2986857825567503
PM7_Chemical_Potential_ev	-9.237
PM7_Electronigativity_ev	9.237
PM7_Back_Donation_Energy_ev	-0.837
PM7_Electrophilicity_ev	12.74225940860215
OPENEYE_Name	2-(2,6-dichlorophenoxy)ethyl-guanidino-ammonium
SMILES	c1cc(c(c(c1)Cl)OCC[NH2+]NC(=N)N)Cl
Canonical_SMILES	NC(=N)N[NH2+]CCOc1c(Cl)cccc1Cl
InChI	1/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)/p+1/fC9H13Cl2N4O/h12,14-15H,13H2/q+1
InChI_3D	1S/C9H12Cl2N4O/c10-6-2-1-3-7(11)8(6)16-5-4-14-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)/p+1
AuxInfo	1/1/N:1,2,3,8,9,5,6,4,7,15,16,10,11,13,12,14/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:(2,3)(6,7)(10,11)/rA:29nCCCCCCCCCNNNN+OClClHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;w7;s7;s7;s8s12;s4s9;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.1902,-1.0101,0;3.4641,.995,0;2.5995,1.4976,0;4.3227,-1.5075,0;6.0548,-1.5126,0;5.1932,-.0101,0;4.3286,.4925,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;3.2128,.5628,0;3.7154,1.4273,0;2.8508,1.9299,0;2.3483,1.0653,0;3.8905,-1.2562,0;6.0533,-2.0126,0;6.4885,-1.2639,0;5.6269,.2387,0;4.0774,.0602,0;4.5799,.9248,0;
Duplicates	DB13779_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p7_t0.sdf