CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03752 (4039)

Formula C₁₄H₁₁IO₃S

MW 386.2

InChIKey UIZPHGUBGPJBAR-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 3.7718

PSA 82.61

MR 83.2623

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.17773

PM7_Total_Energy_ev -3153.93662

PM7_Electronic_Energy_ev -19466.61516

PM7_Dipole_Debye 3.01933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -1.33

PM7_COSMO_Area_square_ang 310.66

PM7_COSMO_Volue_cubic_ang 341.73

PM7_Electron_Affinity_ev 1.33

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 3.4748277269758328

OPENEYE_Name (2~{S})-2-[4-(5-iodothiophene-2-carbonyl)phenyl]propanoic acid

SMILES c1cc(ccc1C(=O)c2ccc(s2)I)C(C(=O)O)C

Canonical_SMILES OC(=O)[C@H](c1ccc(cc1)C(=O)c1ccc(s1)I)C

InChI 1/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1

AuxInfo 1/1/N:13,3,4,1,2,5,6,14,8,7,9,10,11,12,19,15,16,17,18/E:(2,3)(4,5)(17,18)/F:13,3,4,1,2,5,6,14,8,7,9,10,11,12,19,15,17,16,18/E:(2,3)(4,5)/rA:30cCCCCCCCCCCCCCCOOOSIHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7s9;;;s8s12s13;d11;d12;s12;s9s10;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s17;/rC:-2.9509,.9024,0;-1.7894,-.3865,0;-3.6976,.2295,0;-2.5361,-1.0594,0;;1.0015,0,0;-2.0006,.591,0;-3.494,-.7548,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-5.5369,-2.5958,0;-4.1246,-2.6692,0;-4.794,-1.9264,0;-1.466,2.2385,0;-6.4881,-2.2872,0;-5.3286,-3.5739,0;.5008,1.5426,0;2.2648,1.2595,0;-3.0543,1.3916,0;-1.3136,-.5401,0;-4.1727,.3852,0;-2.4305,-1.5481,0;-.2944,-.4041,0;1.2949,-.4049,0;-4.496,-3.0039,0;-3.7532,-2.3345,0;-3.7899,-3.0407,0;-5.1288,-1.5549,0;-5.7,-3.9086,0;

Duplicates DB03752

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03752.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03752.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03752.sdf

Formula	C₁₄H₁₁IO₃S
MW	386.2
InChIKey	UIZPHGUBGPJBAR-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	3.7718
PSA	82.61
MR	83.2623
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.17773
PM7_Total_Energy_ev	-3153.93662
PM7_Electronic_Energy_ev	-19466.61516
PM7_Dipole_Debye	3.01933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-1.33
PM7_COSMO_Area_square_ang	310.66
PM7_COSMO_Volue_cubic_ang	341.73
PM7_Electron_Affinity_ev	1.33
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	3.4748277269758328
OPENEYE_Name	(2~{S})-2-[4-(5-iodothiophene-2-carbonyl)phenyl]propanoic acid
SMILES	c1cc(ccc1C(=O)c2ccc(s2)I)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](c1ccc(cc1)C(=O)c1ccc(s1)I)C
InChI	1/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1
AuxInfo	1/1/N:13,3,4,1,2,5,6,14,8,7,9,10,11,12,19,15,16,17,18/E:(2,3)(4,5)(17,18)/F:13,3,4,1,2,5,6,14,8,7,9,10,11,12,19,15,17,16,18/E:(2,3)(4,5)/rA:30cCCCCCCCCCCCCCCOOOSIHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7s9;;;s8s12s13;d11;d12;s12;s9s10;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s17;/rC:-2.9509,.9024,0;-1.7894,-.3865,0;-3.6976,.2295,0;-2.5361,-1.0594,0;;1.0015,0,0;-2.0006,.591,0;-3.494,-.7548,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-5.5369,-2.5958,0;-4.1246,-2.6692,0;-4.794,-1.9264,0;-1.466,2.2385,0;-6.4881,-2.2872,0;-5.3286,-3.5739,0;.5008,1.5426,0;2.2648,1.2595,0;-3.0543,1.3916,0;-1.3136,-.5401,0;-4.1727,.3852,0;-2.4305,-1.5481,0;-.2944,-.4041,0;1.2949,-.4049,0;-4.496,-3.0039,0;-3.7532,-2.3345,0;-3.7899,-3.0407,0;-5.1288,-1.5549,0;-5.7,-3.9086,0;
Duplicates	DB03752
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03752.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03752.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03752.sdf