CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11542_p0_t0 (9273)

Formula C₁₅H₁₃Cl₂N₅

MW 334.21

InChIKey MOOFYEJFXBSZGE-PCCCEYSUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.36

logP 4.3569

PSA 72.63

MR 92.0931

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.31914

PM7_Total_Energy_ev -3478.9835

PM7_Electronic_Energy_ev -22009.13865

PM7_Dipole_Debye 7.92685

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 358.77

PM7_COSMO_Volue_cubic_ang 375.45

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 3.2759593082079173

OPENEYE_Name 1,3-bis[(~{E})-(4-chlorophenyl)methyleneamino]guanidine

SMILES c1cc(ccc1C=NNC(=N)NN=Cc2ccc(cc2)Cl)Cl

Canonical_SMILES N=C(N/N=C/c1ccc(cc1)Cl)/N/N=C/c1ccc(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/h1-10H,(H3,18,21,22)/f/h18,21-22H

InChI_3D 1S/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/h1-10H,(H3,18,21,22)/b19-9+,20-10+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,21,22,16,17,18,19,20/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:35nCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;d15;w13;w14;s15s17;s15s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s19;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;0,-1,0;2.5981,-5.5,0;1.7321,-3,0;2.5981,-2.5,0;.866,-1.5,0;2.5981,-4.5,0;.866,-2.5,0;1.7321,-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;-.433,-1.25,0;2.1651,-5.75,0;2.5981,-2,0;.433,-2.75,0;1.299,-4.25,0;

Duplicates DB11542_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11542_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11542_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11542_p0_t0.sdf

Formula	C₁₅H₁₃Cl₂N₅
MW	334.21
InChIKey	MOOFYEJFXBSZGE-PCCCEYSUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.36
logP	4.3569
PSA	72.63
MR	92.0931
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.31914
PM7_Total_Energy_ev	-3478.9835
PM7_Electronic_Energy_ev	-22009.13865
PM7_Dipole_Debye	7.92685
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	358.77
PM7_COSMO_Volue_cubic_ang	375.45
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	3.2759593082079173
OPENEYE_Name	1,3-bis[(~{E})-(4-chlorophenyl)methyleneamino]guanidine
SMILES	c1cc(ccc1C=NNC(=N)NN=Cc2ccc(cc2)Cl)Cl
Canonical_SMILES	N=C(N/N=C/c1ccc(cc1)Cl)/N/N=C/c1ccc(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/h1-10H,(H3,18,21,22)/f/h18,21-22H
InChI_3D	1S/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/h1-10H,(H3,18,21,22)/b19-9+,20-10+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,21,22,16,17,18,19,20/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:35nCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;d15;w13;w14;s15s17;s15s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s19;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;0,-1,0;2.5981,-5.5,0;1.7321,-3,0;2.5981,-2.5,0;.866,-1.5,0;2.5981,-4.5,0;.866,-2.5,0;1.7321,-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;-.433,-1.25,0;2.1651,-5.75,0;2.5981,-2,0;.433,-2.75,0;1.299,-4.25,0;
Duplicates	DB11542_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11542_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11542_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11542_p0_t0.sdf