CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13779_s0_p0_t0 (11566)

Formula C₉H₁₂Cl₂N₄O

MW 263.13

InChIKey XIHXRRMCNSMUET-DIMBBJHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 2.9417

PSA 83.16

MR 64.4695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.13725

PM7_Total_Energy_ev -2839.07519

PM7_Electronic_Energy_ev -16615.17193

PM7_Dipole_Debye 4.79568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 274.56

PM7_COSMO_Volue_cubic_ang 289.04

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 2.9643815108976725

OPENEYE_Name 1-[2-(2,6-dichlorophenoxy)ethylamino]guanidine

SMILES c1cc(c(c(c1)Cl)OCCNNC(=N)N)Cl

Canonical_SMILES NC(=N)NNCCOc1c(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)/f/h12,15H,13H2

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)

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:28nCCCCCCCCCNNNNOClClHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.0607,.4874,0;3.4641,.995,0;2.5995,1.4976,0;6.0577,-.5126,0;6.9282,.9848,0;5.1961,.9899,0;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;5.624,-.7613,0;7.3604,.7335,0;6.9296,1.4848,0;5.1976,1.4899,0;4.3272,-.0075,0;

Duplicates DB13779_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p0_t0.sdf

Formula	C₉H₁₂Cl₂N₄O
MW	263.13
InChIKey	XIHXRRMCNSMUET-DIMBBJHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	2.9417
PSA	83.16
MR	64.4695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.13725
PM7_Total_Energy_ev	-2839.07519
PM7_Electronic_Energy_ev	-16615.17193
PM7_Dipole_Debye	4.79568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	274.56
PM7_COSMO_Volue_cubic_ang	289.04
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	2.9643815108976725
OPENEYE_Name	1-[2-(2,6-dichlorophenoxy)ethylamino]guanidine
SMILES	c1cc(c(c(c1)Cl)OCCNNC(=N)N)Cl
Canonical_SMILES	NC(=N)NNCCOc1c(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)/f/h12,15H,13H2
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)
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:28nCCCCCCCCCNNNNOClClHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.0607,.4874,0;3.4641,.995,0;2.5995,1.4976,0;6.0577,-.5126,0;6.9282,.9848,0;5.1961,.9899,0;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;5.624,-.7613,0;7.3604,.7335,0;6.9296,1.4848,0;5.1976,1.4899,0;4.3272,-.0075,0;
Duplicates	DB13779_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13779_s0_p0_t0.sdf