CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04123 (4420)

Formula C₉H₁₁INO₃P

MW 339.07

InChIKey NJMHQBSYSLWOQF-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 1.7653

PSA 89.87

MR 66.904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.9033

PM7_Total_Energy_ev -2726.70483

PM7_Electronic_Energy_ev -14836.17076

PM7_Dipole_Debye 4.58849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 262.34

PM7_COSMO_Volue_cubic_ang 288.24

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 2.4888741375208183

OPENEYE_Name [[2-(4-iodophenyl)acetyl]amino]methylphosphinic acid

SMILES c1cc(ccc1CC(=O)NCP(=O)O)I

Canonical_SMILES O=C(Cc1ccc(cc1)I)NC[P@H](=O)O

InChI 1/C9H11INO3P/c10-8-3-1-7(2-4-8)5-9(12)11-6-15(13)14/h1-4,15H,5-6H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C9H11INO3P/c10-8-3-1-7(2-4-8)5-9(12)11-6-15(13)14/h1-4,15H,5-6H2,(H,11,12)(H,13,14)

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,7,15,10,11,12,13,14/E:(1,2)(3,4)(13,14)/F:1,2,3,4,8,9,5,6,7,15,10,11,13,12,14/E:(1,2)(3,4)/CRV:15.5/rA:26cCCCCCCCCCNOOOPIHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;;s7s9;d7;;;s9d12s13;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;.866,-3.5,0;.866,-2.5,0;-.866,-2.5,0;1.866,-4.5,0;.866,-5.5,0;.866,-4.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.366,-3.5,0;.366,-3.5,0;1.299,-2.25,0;1.299,-5.75,0;.366,-4.5,0;

Duplicates DB04123

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04123.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04123.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04123.sdf

Formula	C₉H₁₁INO₃P
MW	339.07
InChIKey	NJMHQBSYSLWOQF-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	1.7653
PSA	89.87
MR	66.904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.9033
PM7_Total_Energy_ev	-2726.70483
PM7_Electronic_Energy_ev	-14836.17076
PM7_Dipole_Debye	4.58849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	262.34
PM7_COSMO_Volue_cubic_ang	288.24
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	2.4888741375208183
OPENEYE_Name	[[2-(4-iodophenyl)acetyl]amino]methylphosphinic acid
SMILES	c1cc(ccc1CC(=O)NCP(=O)O)I
Canonical_SMILES	O=C(Cc1ccc(cc1)I)NC[P@H](=O)O
InChI	1/C9H11INO3P/c10-8-3-1-7(2-4-8)5-9(12)11-6-15(13)14/h1-4,15H,5-6H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C9H11INO3P/c10-8-3-1-7(2-4-8)5-9(12)11-6-15(13)14/h1-4,15H,5-6H2,(H,11,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,7,15,10,11,12,13,14/E:(1,2)(3,4)(13,14)/F:1,2,3,4,8,9,5,6,7,15,10,11,13,12,14/E:(1,2)(3,4)/CRV:15.5/rA:26cCCCCCCCCCNOOOPIHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;;s7s9;d7;;;s9d12s13;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;.866,-3.5,0;.866,-2.5,0;-.866,-2.5,0;1.866,-4.5,0;.866,-5.5,0;.866,-4.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.366,-3.5,0;.366,-3.5,0;1.299,-2.25,0;1.299,-5.75,0;.366,-4.5,0;
Duplicates	DB04123
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04123.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04123.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04123.sdf