CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06704_p7 (6026)

Formula C₈H₁₁IN₃

MW 276.1

InChIKey PDWUPXJEEYOOTR-PNQBKXQINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 2.6794

PSA 75.89

MR 58.9945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.40931

PM7_Total_Energy_ev -1906.48049

PM7_Electronic_Energy_ev -10295.58062

PM7_Dipole_Debye 20.5344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.198

PM7_LUMO_Energy_ev -4.199

PM7_COSMO_Area_square_ang 228.57

PM7_COSMO_Volue_cubic_ang 234.09

PM7_Electron_Affinity_ev 4.199

PM7_Ionization_Energy_ev 11.198

PM7_Energy_Gap_ev 6.999

PM7_Global_Hardness_ev 3.4995

PM7_Global_Softness_ev 0.2857551078725532

PM7_Chemical_Potential_ev -7.6985

PM7_Electronigativity_ev 7.6985

PM7_Back_Donation_Energy_ev -0.874875

PM7_Electrophilicity_ev 8.467910022860409

OPENEYE_Name diaminomethylene-[(3-iodophenyl)methyl]ammonium

SMILES c1cc(cc(c1)I)C[NH+]=C(N)N

Canonical_SMILES Ic1cccc(c1)C[NH]=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)/p+1/fC8H11IN3/h12H,10-11H2/q+1

InChI_3D 1S/C8H11IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4,12H,5,10-11H2

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,12,10,11,9/E:(10,11)/F:m/E:m/rA:23nCCCCCCCCN+NNIHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;d7s8;s7;s7;s6;s1;s2;s3;s4;s8;s8;s10;s10;s11;s11;s9;/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;3.0315,-.2556,0;

Duplicates DB06704_p7;DB09546_m1_s0_p7;DB09546_m3_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06704_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06704_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06704_p7.sdf

Formula	C₈H₁₁IN₃
MW	276.1
InChIKey	PDWUPXJEEYOOTR-PNQBKXQINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	2.6794
PSA	75.89
MR	58.9945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.40931
PM7_Total_Energy_ev	-1906.48049
PM7_Electronic_Energy_ev	-10295.58062
PM7_Dipole_Debye	20.5344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.198
PM7_LUMO_Energy_ev	-4.199
PM7_COSMO_Area_square_ang	228.57
PM7_COSMO_Volue_cubic_ang	234.09
PM7_Electron_Affinity_ev	4.199
PM7_Ionization_Energy_ev	11.198
PM7_Energy_Gap_ev	6.999
PM7_Global_Hardness_ev	3.4995
PM7_Global_Softness_ev	0.2857551078725532
PM7_Chemical_Potential_ev	-7.6985
PM7_Electronigativity_ev	7.6985
PM7_Back_Donation_Energy_ev	-0.874875
PM7_Electrophilicity_ev	8.467910022860409
OPENEYE_Name	diaminomethylene-[(3-iodophenyl)methyl]ammonium
SMILES	c1cc(cc(c1)I)C[NH+]=C(N)N
Canonical_SMILES	Ic1cccc(c1)C[NH]=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)/p+1/fC8H11IN3/h12H,10-11H2/q+1
InChI_3D	1S/C8H11IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4,12H,5,10-11H2
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,12,10,11,9/E:(10,11)/F:m/E:m/rA:23nCCCCCCCCN+NNIHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5;d7s8;s7;s7;s6;s1;s2;s3;s4;s8;s8;s10;s10;s11;s11;s9;/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;3.0315,-.2556,0;
Duplicates	DB06704_p7;DB09546_m1_s0_p7;DB09546_m3_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06704_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06704_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06704_p7.sdf