CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09382_m1 (8984)

Formula C₉H₇INO₃

MW 304.06

InChIKey CORFWQGVBFFZHF-CTJZITJNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 1.4965

PSA 66.4

MR 58.734

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.59082

PM7_Total_Energy_ev -2497.49578

PM7_Electronic_Energy_ev -12788.86643

PM7_Dipole_Debye 20.27897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.202

PM7_LUMO_Energy_ev 1.82

PM7_COSMO_Area_square_ang 234.39

PM7_COSMO_Volue_cubic_ang 245.06

PM7_Electron_Affinity_ev -1.82

PM7_Ionization_Energy_ev 5.202

PM7_Energy_Gap_ev 7.022

PM7_Global_Hardness_ev 3.511

PM7_Global_Softness_ev 0.28481913984619767

PM7_Chemical_Potential_ev -1.691

PM7_Electronigativity_ev 1.691

PM7_Back_Donation_Energy_ev -0.87775

PM7_Electrophilicity_ev 0.4072174594132726

OPENEYE_Name 2-[(2-iodobenzoyl)amino]acetate

SMILES c1ccc(c(c1)C(=O)NCC(=O)[O-])I

Canonical_SMILES OC(=O)CNC(=O)c1ccccc1I

InChI 1/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)/p-1/fC9H7INO3/h11H/q-1

InChI_3D 1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

AuxInfo 1/1/N:1,2,3,4,9,5,6,8,7,14,10,11,13,12/E:(12,13)/F:m/E:m/rA:21nCCCCCCCCCNO-OOIHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7s9;s8;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.4729,3.995,0;2.6054,3.4976,0;1.7379,3.0001,0;3.4759,4.995,0;2.5995,1.4976,0;4.3375,3.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;

Duplicates DB09382_m1;DB09448_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09382_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09382_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09382_m1.sdf

Formula	C₉H₇INO₃
MW	304.06
InChIKey	CORFWQGVBFFZHF-CTJZITJNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	1.4965
PSA	66.4
MR	58.734
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.59082
PM7_Total_Energy_ev	-2497.49578
PM7_Electronic_Energy_ev	-12788.86643
PM7_Dipole_Debye	20.27897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.202
PM7_LUMO_Energy_ev	1.82
PM7_COSMO_Area_square_ang	234.39
PM7_COSMO_Volue_cubic_ang	245.06
PM7_Electron_Affinity_ev	-1.82
PM7_Ionization_Energy_ev	5.202
PM7_Energy_Gap_ev	7.022
PM7_Global_Hardness_ev	3.511
PM7_Global_Softness_ev	0.28481913984619767
PM7_Chemical_Potential_ev	-1.691
PM7_Electronigativity_ev	1.691
PM7_Back_Donation_Energy_ev	-0.87775
PM7_Electrophilicity_ev	0.4072174594132726
OPENEYE_Name	2-[(2-iodobenzoyl)amino]acetate
SMILES	c1ccc(c(c1)C(=O)NCC(=O)[O-])I
Canonical_SMILES	OC(=O)CNC(=O)c1ccccc1I
InChI	1/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)/p-1/fC9H7INO3/h11H/q-1
InChI_3D	1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,9,5,6,8,7,14,10,11,13,12/E:(12,13)/F:m/E:m/rA:21nCCCCCCCCCNO-OOIHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7s9;s8;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.4729,3.995,0;2.6054,3.4976,0;1.7379,3.0001,0;3.4759,4.995,0;2.5995,1.4976,0;4.3375,3.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;
Duplicates	DB09382_m1;DB09448_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09382_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09382_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09382_m1.sdf