CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15445 (12470)

Formula C₉H₈INO₃

MW 305.07

InChIKey CORFWQGVBFFZHF-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.4965

PSA 66.4

MR 58.734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.36094

PM7_Total_Energy_ev -2509.07602

PM7_Electronic_Energy_ev -13249.53405

PM7_Dipole_Debye 4.37178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 231.92

PM7_COSMO_Volue_cubic_ang 251.48

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 2.776006408676362

OPENEYE_Name 2-[(2-iodobenzoyl)amino]acetic acid

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)/f/h11-12H

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:1,2,3,4,9,5,6,8,7,14,10,12,13,11/E:(12,13)/F:1,2,3,4,9,5,6,8,7,14,10,13,12,11/rA:22nCCCCCCCCCNOOOIHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7s9;d7;d8;s8;s6;s1;s2;s3;s4;s9;s9;s10;s13;/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;2.5995,1.4976,0;4.3375,3.4925,0;3.4759,4.995,0;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;3.9096,5.2437,0;

Duplicates DB15445

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15445.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15445.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15445.sdf

Formula	C₉H₈INO₃
MW	305.07
InChIKey	CORFWQGVBFFZHF-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.4965
PSA	66.4
MR	58.734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.36094
PM7_Total_Energy_ev	-2509.07602
PM7_Electronic_Energy_ev	-13249.53405
PM7_Dipole_Debye	4.37178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	231.92
PM7_COSMO_Volue_cubic_ang	251.48
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	2.776006408676362
OPENEYE_Name	2-[(2-iodobenzoyl)amino]acetic acid
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)/f/h11-12H
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:1,2,3,4,9,5,6,8,7,14,10,12,13,11/E:(12,13)/F:1,2,3,4,9,5,6,8,7,14,10,13,12,11/rA:22nCCCCCCCCCNOOOIHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7s9;d7;d8;s8;s6;s1;s2;s3;s4;s9;s9;s10;s13;/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;2.5995,1.4976,0;4.3375,3.4925,0;3.4759,4.995,0;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;3.9096,5.2437,0;
Duplicates	DB15445
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15445.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15445.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15445.sdf