CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11542_p0_t1 (9274)

Formula C₁₅H₁₄Cl₂N₅

MW 335.22

InChIKey ZXZVRLQRGNIMLU-CVKQMMFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 5.8467

PSA 75.46

MR 89.7944

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 302.26435

PM7_Total_Energy_ev -3485.36031

PM7_Electronic_Energy_ev -25719.39336

PM7_Dipole_Debye 18.12909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.33

PM7_LUMO_Energy_ev -6.171

PM7_COSMO_Area_square_ang 309.39

PM7_COSMO_Volue_cubic_ang 394.19

PM7_Electron_Affinity_ev 6.171

PM7_Ionization_Energy_ev 12.33

PM7_Energy_Gap_ev 6.159

PM7_Global_Hardness_ev 3.0795

PM7_Global_Softness_ev 0.324728040266277

PM7_Chemical_Potential_ev -9.2505

PM7_Electronigativity_ev 9.2505

PM7_Back_Donation_Energy_ev -0.769875

PM7_Electrophilicity_ev 13.8937733804189

OPENEYE_Name bis[(~{E})-(4-chlorophenyl)methylazo]methyleneammonium

SMILES c1cc(ccc1CN=NC(=[NH2+])N=NCc2ccc(cc2)Cl)Cl

Canonical_SMILES [NH2]=C(/N=N/Cc1ccc(cc1)Cl)/N=N/Cc1ccc(cc1)Cl

InChI 1/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-8,18H,9-10H2/p+1/fC15H14Cl2N5/h18H/q+1

InChI_3D 1S/C15H14Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-8H,9-10,18H2/b21-19+,22-20+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,14,15,9,10,11,12,13,21,22,20,18,19,16,17/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(19,20)(21,22)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNN+ClClHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10;s13;s13;s14w16;s15w17;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;4.3287,-5.4975,0;3.4612,-7,0;-.8675,1.5027,0;.8675,1.5027,0;5.1992,-6.0001,0;4.3317,-7.5026,0;;3.4641,-6,0;0,2.0104,0;5.2052,-7.0052,0;.866,-3.5,0;0,-1,0;2.5981,-5.5,0;.866,-2.5,0;1.7321,-4,0;0,-2,0;1.7321,-5,0;0,-4,0;0,3.0104,0;6.0712,-7.5052,0;-1.3001,.2469,0;1.3001,.2469,0;4.328,-4.9975,0;3.0278,-7.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6315,-5.7488,0;4.3303,-8.0026,0;.5,-1,0;-.5,-1,0;2.3481,-5.933,0;2.8481,-5.067,0;0,-4.5,0;-.433,-3.75,0;

Duplicates DB11542_p0_t1;DB11542_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11542_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11542_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11542_p0_t1.sdf

Formula	C₁₅H₁₄Cl₂N₅
MW	335.22
InChIKey	ZXZVRLQRGNIMLU-CVKQMMFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	5.8467
PSA	75.46
MR	89.7944
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	302.26435
PM7_Total_Energy_ev	-3485.36031
PM7_Electronic_Energy_ev	-25719.39336
PM7_Dipole_Debye	18.12909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.33
PM7_LUMO_Energy_ev	-6.171
PM7_COSMO_Area_square_ang	309.39
PM7_COSMO_Volue_cubic_ang	394.19
PM7_Electron_Affinity_ev	6.171
PM7_Ionization_Energy_ev	12.33
PM7_Energy_Gap_ev	6.159
PM7_Global_Hardness_ev	3.0795
PM7_Global_Softness_ev	0.324728040266277
PM7_Chemical_Potential_ev	-9.2505
PM7_Electronigativity_ev	9.2505
PM7_Back_Donation_Energy_ev	-0.769875
PM7_Electrophilicity_ev	13.8937733804189
OPENEYE_Name	bis[(~{E})-(4-chlorophenyl)methylazo]methyleneammonium
SMILES	c1cc(ccc1CN=NC(=[NH2+])N=NCc2ccc(cc2)Cl)Cl
Canonical_SMILES	[NH2]=C(/N=N/Cc1ccc(cc1)Cl)/N=N/Cc1ccc(cc1)Cl
InChI	1/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-8,18H,9-10H2/p+1/fC15H14Cl2N5/h18H/q+1
InChI_3D	1S/C15H14Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-8H,9-10,18H2/b21-19+,22-20+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,14,15,9,10,11,12,13,21,22,20,18,19,16,17/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(19,20)(21,22)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNN+ClClHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10;s13;s13;s14w16;s15w17;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;4.3287,-5.4975,0;3.4612,-7,0;-.8675,1.5027,0;.8675,1.5027,0;5.1992,-6.0001,0;4.3317,-7.5026,0;;3.4641,-6,0;0,2.0104,0;5.2052,-7.0052,0;.866,-3.5,0;0,-1,0;2.5981,-5.5,0;.866,-2.5,0;1.7321,-4,0;0,-2,0;1.7321,-5,0;0,-4,0;0,3.0104,0;6.0712,-7.5052,0;-1.3001,.2469,0;1.3001,.2469,0;4.328,-4.9975,0;3.0278,-7.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6315,-5.7488,0;4.3303,-8.0026,0;.5,-1,0;-.5,-1,0;2.3481,-5.933,0;2.8481,-5.067,0;0,-4.5,0;-.433,-3.75,0;
Duplicates	DB11542_p0_t1;DB11542_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11542_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11542_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11542_p0_t1.sdf