CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01980_p0 (2228)

Formula C₉H₁₁IN₂O₂

MW 306.1

InChIKey AJEPKWPHKPETBM-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 1.7576

PSA 75.35

MR 60.1776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.30147

PM7_Total_Energy_ev -2438.9386

PM7_Electronic_Energy_ev -13558.71476

PM7_Dipole_Debye 4.34085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 243.71

PM7_COSMO_Volue_cubic_ang 261.74

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -4.5635

PM7_Electronigativity_ev 4.5635

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 2.462520072129597

OPENEYE_Name (2~{R})-2-amino-3-(4-iodophenyl)propanehydroxamic acid

SMILES c1cc(ccc1CC(C(=O)NO)N)I

Canonical_SMILES ONC(=O)[C@@H](Cc1ccc(cc1)I)N

InChI 1/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,14,10,11,12,13/E:(1,2)(3,4)/F:m/E:m/rA:25cCCCCCCCCCNNOOIHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s7;d7;s11;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;-1,-2,0;.866,-3.5,0;-.866,-3.5,0;.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;.5,-2,0;-1.25,-2.433,0;-1.25,-1.567,0;1.299,-3.25,0;1.299,-4.75,0;

Duplicates DB01980_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01980_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01980_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01980_p0.sdf

Formula	C₉H₁₁IN₂O₂
MW	306.1
InChIKey	AJEPKWPHKPETBM-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	1.7576
PSA	75.35
MR	60.1776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.30147
PM7_Total_Energy_ev	-2438.9386
PM7_Electronic_Energy_ev	-13558.71476
PM7_Dipole_Debye	4.34085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	243.71
PM7_COSMO_Volue_cubic_ang	261.74
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-4.5635
PM7_Electronigativity_ev	4.5635
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	2.462520072129597
OPENEYE_Name	(2~{R})-2-amino-3-(4-iodophenyl)propanehydroxamic acid
SMILES	c1cc(ccc1CC(C(=O)NO)N)I
Canonical_SMILES	ONC(=O)[C@@H](Cc1ccc(cc1)I)N
InChI	1/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,14,10,11,12,13/E:(1,2)(3,4)/F:m/E:m/rA:25cCCCCCCCCCNNOOIHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;s7;d7;s11;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;-1,-2,0;.866,-3.5,0;-.866,-3.5,0;.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;.5,-2,0;-1.25,-2.433,0;-1.25,-1.567,0;1.299,-3.25,0;1.299,-4.75,0;
Duplicates	DB01980_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01980_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01980_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01980_p0.sdf