CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09546_m1_s0_p0 (9017)

Formula C₈H₁₀IN₃

MW 275.09

InChIKey PDWUPXJEEYOOTR-DNLIQDCSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

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 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.4652

PSA 61.9

MR 58.0318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.2308

PM7_Total_Energy_ev -1898.58542

PM7_Electronic_Energy_ev -10056.0018

PM7_Dipole_Debye 4.57708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 226.34

PM7_COSMO_Volue_cubic_ang 232.48

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.8007887624894665

OPENEYE_Name 1-[(3-iodophenyl)methyl]guanidine

SMILES c1cc(cc(c1)I)CNC(=N)N

Canonical_SMILES NC(=N)NCc1cccc(c1)I

InChI 1/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/f/h10,12H,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:1,2,3,4,8,5,6,7,12,9,10,11/E:(10,11)/F:m/rA:22nCCCCCCCCNNNIHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;w7;s7;s7s8;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4648,-.0063,0;1.7328,-.0038,0;3.4663,.9937,0;4.3301,-.5075,0;2.5981,-.505,0;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;3.0336,1.2444,0;4.7635,-.2582,0;4.3294,-1.0075,0;2.5974,-1.005,0;

Duplicates DB09546_m1_s0_p0;DB09546_m3_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09546_m1_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09546_m1_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09546_m1_s0_p0.sdf

Formula	C₈H₁₀IN₃
MW	275.09
InChIKey	PDWUPXJEEYOOTR-DNLIQDCSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
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	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.4652
PSA	61.9
MR	58.0318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.2308
PM7_Total_Energy_ev	-1898.58542
PM7_Electronic_Energy_ev	-10056.0018
PM7_Dipole_Debye	4.57708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	226.34
PM7_COSMO_Volue_cubic_ang	232.48
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.8007887624894665
OPENEYE_Name	1-[(3-iodophenyl)methyl]guanidine
SMILES	c1cc(cc(c1)I)CNC(=N)N
Canonical_SMILES	NC(=N)NCc1cccc(c1)I
InChI	1/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/f/h10,12H,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:1,2,3,4,8,5,6,7,12,9,10,11/E:(10,11)/F:m/rA:22nCCCCCCCCNNNIHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;w7;s7;s7s8;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4648,-.0063,0;1.7328,-.0038,0;3.4663,.9937,0;4.3301,-.5075,0;2.5981,-.505,0;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;3.0336,1.2444,0;4.7635,-.2582,0;4.3294,-1.0075,0;2.5974,-1.005,0;
Duplicates	DB09546_m1_s0_p0;DB09546_m3_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09546_m1_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09546_m1_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09546_m1_s0_p0.sdf