CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00629_p0_t1 (691)

Formula C₈H₉Cl₂N₄

MW 232.09

InChIKey MFTRZTMMARHQDC-WKKWMQGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 3.8533

PSA 76.76

MR 58.3518

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 221.22032

PM7_Total_Energy_ev -2374.28284

PM7_Electronic_Energy_ev -13171.39275

PM7_Dipole_Debye 13.60671

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.632

PM7_LUMO_Energy_ev -6.119

PM7_COSMO_Area_square_ang 239.61

PM7_COSMO_Volue_cubic_ang 249.86

PM7_Electron_Affinity_ev 6.119

PM7_Ionization_Energy_ev 12.632

PM7_Energy_Gap_ev 6.513

PM7_Global_Hardness_ev 3.2565

PM7_Global_Softness_ev 0.30707815138952865

PM7_Chemical_Potential_ev -9.3755

PM7_Electronigativity_ev 9.3755

PM7_Back_Donation_Energy_ev -0.814125

PM7_Electrophilicity_ev 13.496084791954553

OPENEYE_Name [amino-[(~{E})-(2,6-dichlorophenyl)methylazo]methylene]ammonium

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

Canonical_SMILES NC(=[NH2])/N=N/Cc1c(Cl)cccc1Cl

InChI 1/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-3H,4H2,(H3,11,12)/p+1/fC8H9Cl2N4/h11-12H2/q+1

InChI_3D 1S/C8H9Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-3H,4,11-12H2/b14-13+

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,13,14,11,12,10,9/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:23nCCCCCCCCNNNN+ClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;s7;s8w9;s7;d7;s5;s6;s1;s2;s3;s8;s8;s11;s11;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4729,3.995,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;3.4759,4.995,0;4.3375,3.4925,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9096,5.2437,0;3.0436,5.2463,0;4.7712,3.7412,0;4.336,2.9925,0;

Duplicates DB00629_p0_t1;DB00629_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00629_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00629_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00629_p0_t1.sdf

Formula	C₈H₉Cl₂N₄
MW	232.09
InChIKey	MFTRZTMMARHQDC-WKKWMQGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	3.8533
PSA	76.76
MR	58.3518
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	221.22032
PM7_Total_Energy_ev	-2374.28284
PM7_Electronic_Energy_ev	-13171.39275
PM7_Dipole_Debye	13.60671
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.632
PM7_LUMO_Energy_ev	-6.119
PM7_COSMO_Area_square_ang	239.61
PM7_COSMO_Volue_cubic_ang	249.86
PM7_Electron_Affinity_ev	6.119
PM7_Ionization_Energy_ev	12.632
PM7_Energy_Gap_ev	6.513
PM7_Global_Hardness_ev	3.2565
PM7_Global_Softness_ev	0.30707815138952865
PM7_Chemical_Potential_ev	-9.3755
PM7_Electronigativity_ev	9.3755
PM7_Back_Donation_Energy_ev	-0.814125
PM7_Electrophilicity_ev	13.496084791954553
OPENEYE_Name	[amino-[(~{E})-(2,6-dichlorophenyl)methylazo]methylene]ammonium
SMILES	c1cc(c(c(c1)Cl)CN=NC(=[NH2+])N)Cl
Canonical_SMILES	NC(=[NH2])/N=N/Cc1c(Cl)cccc1Cl
InChI	1/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-3H,4H2,(H3,11,12)/p+1/fC8H9Cl2N4/h11-12H2/q+1
InChI_3D	1S/C8H9Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-3H,4,11-12H2/b14-13+
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,13,14,11,12,10,9/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:23nCCCCCCCCNNNN+ClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;s7;s8w9;s7;d7;s5;s6;s1;s2;s3;s8;s8;s11;s11;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4729,3.995,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;3.4759,4.995,0;4.3375,3.4925,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9096,5.2437,0;3.0436,5.2463,0;4.7712,3.7412,0;4.336,2.9925,0;
Duplicates	DB00629_p0_t1;DB00629_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00629_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00629_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00629_p0_t1.sdf