CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06704_p0 (6025)

Formula C₈H₁₀IN₃

MW 275.09

InChIKey PDWUPXJEEYOOTR-OUBFLUSYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 2.4652

PSA 64.4

MR 58.0318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.87744

PM7_Total_Energy_ev -1898.82283

PM7_Electronic_Energy_ev -9999.22827

PM7_Dipole_Debye 6.14316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev 0.023

PM7_COSMO_Area_square_ang 226.12

PM7_COSMO_Volue_cubic_ang 230.05

PM7_Electron_Affinity_ev -0.023

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.28

PM7_Electronigativity_ev 4.28

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.1285614687427374

OPENEYE_Name 2-[(3-iodophenyl)methyl]guanidine

SMILES c1cc(cc(c1)I)CN=C(N)N

Canonical_SMILES Ic1cccc(c1)CN=C(N)N

InChI 1/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/f/h10-11H2

InChI_3D 1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,12,10,11,9/E:(10,11)/F:m/E:m/rA:22nCCCCCCCCNNNIHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;d7s8;s7;s7;s6;s1;s2;s3;s4;s8;s8;s10;s10;s11;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5966,-1.505,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;1.7299,-2.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.8953,-1.7569,0;3.4612,-2.5063,0;1.7292,-2.5038,0;1.2972,-1.7531,0;

Duplicates DB06704_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06704_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06704_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06704_p0.sdf

Formula	C₈H₁₀IN₃
MW	275.09
InChIKey	PDWUPXJEEYOOTR-OUBFLUSYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	2.4652
PSA	64.4
MR	58.0318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.87744
PM7_Total_Energy_ev	-1898.82283
PM7_Electronic_Energy_ev	-9999.22827
PM7_Dipole_Debye	6.14316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	0.023
PM7_COSMO_Area_square_ang	226.12
PM7_COSMO_Volue_cubic_ang	230.05
PM7_Electron_Affinity_ev	-0.023
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.28
PM7_Electronigativity_ev	4.28
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.1285614687427374
OPENEYE_Name	2-[(3-iodophenyl)methyl]guanidine
SMILES	c1cc(cc(c1)I)CN=C(N)N
Canonical_SMILES	Ic1cccc(c1)CN=C(N)N
InChI	1/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/f/h10-11H2
InChI_3D	1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,12,10,11,9/E:(10,11)/F:m/E:m/rA:22nCCCCCCCCNNNIHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;d7s8;s7;s7;s6;s1;s2;s3;s4;s8;s8;s10;s10;s11;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5966,-1.505,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;1.7299,-2.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.8953,-1.7569,0;3.4612,-2.5063,0;1.7292,-2.5038,0;1.2972,-1.7531,0;
Duplicates	DB06704_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06704_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06704_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06704_p0.sdf