CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03441 (3723)

Formula C₁₀H₁₁IO₂

MW 290.1

InChIKey CRYXPGIJLMKFPX-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.3649

PSA 37.3

MR 60.5638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.61045

PM7_Total_Energy_ev -2191.17474

PM7_Electronic_Energy_ev -12067.23241

PM7_Dipole_Debye 2.33862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 231.39

PM7_COSMO_Volue_cubic_ang 254.4

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 9.117

PM7_Global_Hardness_ev 4.5585

PM7_Global_Softness_ev 0.21937040693210486

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -1.139625

PM7_Electrophilicity_ev 2.2822509871668313

OPENEYE_Name (2~{R})-2-benzyl-3-iodo-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)CI

Canonical_SMILES IC[C@@H](C(=O)O)Cc1ccccc1

InChI 1/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,10,7,13,11,12/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,8,9,6,10,7,13,12,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCCOOIHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s8s9;d7;s7;s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;1.5,3.1444,0;1.5,4.8764,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;2,4.8764,0;

Duplicates DB03441

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03441.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03441.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03441.sdf

Formula	C₁₀H₁₁IO₂
MW	290.1
InChIKey	CRYXPGIJLMKFPX-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.3649
PSA	37.3
MR	60.5638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.61045
PM7_Total_Energy_ev	-2191.17474
PM7_Electronic_Energy_ev	-12067.23241
PM7_Dipole_Debye	2.33862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	231.39
PM7_COSMO_Volue_cubic_ang	254.4
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	9.117
PM7_Global_Hardness_ev	4.5585
PM7_Global_Softness_ev	0.21937040693210486
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-1.139625
PM7_Electrophilicity_ev	2.2822509871668313
OPENEYE_Name	(2~{R})-2-benzyl-3-iodo-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)CI
Canonical_SMILES	IC[C@@H](C(=O)O)Cc1ccccc1
InChI	1/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,10,7,13,11,12/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,8,9,6,10,7,13,12,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCCOOIHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s8s9;d7;s7;s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;1.5,3.1444,0;1.5,4.8764,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;2,4.8764,0;
Duplicates	DB03441
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03441.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03441.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03441.sdf