CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16932_s0_p0_t0 (13212)

Formula C₈H₉ClN₄

MW 196.64

InChIKey PDWJALXSRRSUHR-PMLOISDMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.3479

PSA 74.26

MR 54.0098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.20829

PM7_Total_Energy_ev -2113.65386

PM7_Electronic_Energy_ev -11097.29565

PM7_Dipole_Debye 3.84607

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 223.6

PM7_COSMO_Volue_cubic_ang 223.62

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.8364804326689352

OPENEYE_Name 1-[(~{E})-(2-chlorophenyl)methyleneamino]guanidine

SMILES c1ccc(c(c1)C=NNC(=N)N)Cl

Canonical_SMILES NC(=N)N/N=C/c1ccccc1Cl

InChI 1/C8H9ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/f/h10,13H,11H2

InChI_3D 1S/C8H9ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/b12-5+

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,13,9,11,10,12/E:(10,11)/F:m/rA:22nCCCCCCCCNNNNClHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;w8;w7;s8;s8s10;s6;s1;s2;s3;s4;s7;s9;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;

Duplicates DB16932_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p0_t0.sdf

Formula	C₈H₉ClN₄
MW	196.64
InChIKey	PDWJALXSRRSUHR-PMLOISDMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.3479
PSA	74.26
MR	54.0098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.20829
PM7_Total_Energy_ev	-2113.65386
PM7_Electronic_Energy_ev	-11097.29565
PM7_Dipole_Debye	3.84607
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	223.6
PM7_COSMO_Volue_cubic_ang	223.62
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.8364804326689352
OPENEYE_Name	1-[(~{E})-(2-chlorophenyl)methyleneamino]guanidine
SMILES	c1ccc(c(c1)C=NNC(=N)N)Cl
Canonical_SMILES	NC(=N)N/N=C/c1ccccc1Cl
InChI	1/C8H9ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/f/h10,13H,11H2
InChI_3D	1S/C8H9ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/b12-5+
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,13,9,11,10,12/E:(10,11)/F:m/rA:22nCCCCCCCCNNNNClHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;w8;w7;s8;s8s10;s6;s1;s2;s3;s4;s7;s9;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;
Duplicates	DB16932_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16932_s0_p0_t0.sdf