CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04559_p0 (4863)

Formula C₇H₈ClN₃O

MW 185.61

InChIKey JYBXKTLYOMPMQY-NTGMBSGFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 2.3562

PSA 70.64

MR 46.8996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.87435

PM7_Total_Energy_ev -2086.48596

PM7_Electronic_Energy_ev -10510.97439

PM7_Dipole_Debye 4.81375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 201.85

PM7_COSMO_Volue_cubic_ang 203.76

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.899

PM7_Global_Hardness_ev 4.4495

PM7_Global_Softness_ev 0.2247443532981234

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -1.112375

PM7_Electrophilicity_ev 2.4271554388133496

OPENEYE_Name 2-(4-chlorophenyl)-1-hydroxy-guanidine

SMILES c1cc(ccc1N=C(N)NO)Cl

Canonical_SMILES ON/C(=N/c1ccc(cc1)Cl)/N

InChI 1/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)/f/h11H,9H2

InChI_3D 1S/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)

AuxInfo 1/1/N:3,4,1,2,6,5,7,12,9,8,10,11/E:(1,2)(3,4)/F:m/E:m/rA:20nCCCCCCCNNNOClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5w7;s7;s7;s10;s6;s1;s2;s3;s4;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;0,-1.75,0;-1.7321,-1.75,0;-.866,-3.25,0;0,-3.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,-1.25,0;-2.1651,-2,0;-1.299,-3.5,0;0,-4.25,0;

Duplicates DB04559_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04559_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04559_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04559_p0.sdf

Formula	C₇H₈ClN₃O
MW	185.61
InChIKey	JYBXKTLYOMPMQY-NTGMBSGFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	2.3562
PSA	70.64
MR	46.8996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.87435
PM7_Total_Energy_ev	-2086.48596
PM7_Electronic_Energy_ev	-10510.97439
PM7_Dipole_Debye	4.81375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	201.85
PM7_COSMO_Volue_cubic_ang	203.76
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.899
PM7_Global_Hardness_ev	4.4495
PM7_Global_Softness_ev	0.2247443532981234
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-1.112375
PM7_Electrophilicity_ev	2.4271554388133496
OPENEYE_Name	2-(4-chlorophenyl)-1-hydroxy-guanidine
SMILES	c1cc(ccc1N=C(N)NO)Cl
Canonical_SMILES	ON/C(=N/c1ccc(cc1)Cl)/N
InChI	1/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)/f/h11H,9H2
InChI_3D	1S/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)
AuxInfo	1/1/N:3,4,1,2,6,5,7,12,9,8,10,11/E:(1,2)(3,4)/F:m/E:m/rA:20nCCCCCCCNNNOClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5w7;s7;s7;s10;s6;s1;s2;s3;s4;s9;s9;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;0,-1.75,0;-1.7321,-1.75,0;-.866,-3.25,0;0,-3.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,-1.25,0;-2.1651,-2,0;-1.299,-3.5,0;0,-4.25,0;
Duplicates	DB04559_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04559_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04559_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04559_p0.sdf