CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07112 (6477)

Formula C₁₂H₉IN₂O₄

MW 372.12

InChIKey FUMNLXHPILGSLC-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.7503

PSA 99.52

MR 76.058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.81309

PM7_Total_Energy_ev -3372.42938

PM7_Electronic_Energy_ev -20448.00844

PM7_Dipole_Debye 1.73055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -1.524

PM7_COSMO_Area_square_ang 284.39

PM7_COSMO_Volue_cubic_ang 306.84

PM7_Electron_Affinity_ev 1.524

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 3.68640879886379

OPENEYE_Name 2-[(4-hydroxy-8-iodo-isoquinoline-3-carbonyl)amino]acetic acid

SMILES c1cc2c(cnc(c2O)C(=O)NCC(=O)O)c(c1)I

Canonical_SMILES Oc1c(ncc2c1cccc2I)C(=O)NCC(=O)O

InChI 1/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)/f/h15-16H

InChI_3D 1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)

AuxInfo 1/1/N:1,2,3,4,12,5,6,8,11,9,7,10,19,13,14,16,18,17,15/E:(16,17)/F:1,2,3,4,12,5,6,8,11,9,7,10,19,13,14,18,16,17,15/rA:28nCCCCCCCCCCCCNNOOOOIHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s6;s7;s9;;s11;s4d9;s10s12;d10;d11;s7;s11;s8;s1;s2;s3;s4;s12;s12;s14;s17;s18;/rC:;.8707,-.4993,0;0,1.0089,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;3.4848,1.0014,0;5.2125,-.017,0;4.3381,-1.5121,0;6.9333,-2.0267,0;2.5983,-1.5053,0;7.8078,-.5316,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.614,2.0125,0;5.8233,-.9535,0;6.3282,-.0903,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;

Duplicates DB07112

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07112.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07112.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07112.sdf

Formula	C₁₂H₉IN₂O₄
MW	372.12
InChIKey	FUMNLXHPILGSLC-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.7503
PSA	99.52
MR	76.058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.81309
PM7_Total_Energy_ev	-3372.42938
PM7_Electronic_Energy_ev	-20448.00844
PM7_Dipole_Debye	1.73055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-1.524
PM7_COSMO_Area_square_ang	284.39
PM7_COSMO_Volue_cubic_ang	306.84
PM7_Electron_Affinity_ev	1.524
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	3.68640879886379
OPENEYE_Name	2-[(4-hydroxy-8-iodo-isoquinoline-3-carbonyl)amino]acetic acid
SMILES	c1cc2c(cnc(c2O)C(=O)NCC(=O)O)c(c1)I
Canonical_SMILES	Oc1c(ncc2c1cccc2I)C(=O)NCC(=O)O
InChI	1/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)/f/h15-16H
InChI_3D	1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)
AuxInfo	1/1/N:1,2,3,4,12,5,6,8,11,9,7,10,19,13,14,16,18,17,15/E:(16,17)/F:1,2,3,4,12,5,6,8,11,9,7,10,19,13,14,18,16,17,15/rA:28nCCCCCCCCCCCCNNOOOOIHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s6;s7;s9;;s11;s4d9;s10s12;d10;d11;s7;s11;s8;s1;s2;s3;s4;s12;s12;s14;s17;s18;/rC:;.8707,-.4993,0;0,1.0089,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;3.4848,1.0014,0;5.2125,-.017,0;4.3381,-1.5121,0;6.9333,-2.0267,0;2.5983,-1.5053,0;7.8078,-.5316,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.614,2.0125,0;5.8233,-.9535,0;6.3282,-.0903,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;
Duplicates	DB07112
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07112.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07112.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07112.sdf