CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13768_s0 (11552)

Formula C₅H₉IO₃

MW 244.03

InChIKey NEIPZWZQHXCYDV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 0.1552

PSA 38.69

MR 40.3298

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.67057

PM7_Total_Energy_ev -1844.50105

PM7_Electronic_Energy_ev -8326.44384

PM7_Dipole_Debye 4.15403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev 0.505

PM7_COSMO_Area_square_ang 185.08

PM7_COSMO_Volue_cubic_ang 185.84

PM7_Electron_Affinity_ev -0.505

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 9.41

PM7_Global_Hardness_ev 4.705

PM7_Global_Softness_ev 0.21253985122210414

PM7_Chemical_Potential_ev -4.2

PM7_Electronigativity_ev 4.2

PM7_Back_Donation_Energy_ev -1.17625

PM7_Electrophilicity_ev 1.8746014877789585

OPENEYE_Name [(2~{S},4~{R})-2-(iodomethyl)-1,3-dioxolan-4-yl]methanol

SMILES C1C(OC(O1)CI)CO

Canonical_SMILES OC[C@@H]1CO[C@@H](O1)CI

InChI 1/C5H9IO3/c6-1-5-8-3-4(2-7)9-5/h4-5,7H,1-3H2

InChI_3D 1S/C5H9IO3/c6-1-5-8-3-4(2-7)9-5/h4-5,7H,1-3H2/t4-,5+/m1/s1

AuxInfo 1/0/N:5,4,1,2,3,9,8,6,7/rA:18cCCCCCOOOIHHHHHHHHH/rB:s1;;s2;s3;s1s3;s2s3;s4;s5;s1;s1;s2;s3;s4;s4;s5;s5;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.1836,2.4662,0;2.1896,2.4666,0;1.0014,0,0;.5007,1.5426,0;-1.6848,3.3315,0;2.6905,3.3321,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;-1.6163,2.2156,0;-.751,2.7168,0;1.7569,2.717,0;2.6224,2.2161,0;-2.1848,3.3308,0;

Duplicates DB13768_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13768_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13768_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13768_s0.sdf

Formula	C₅H₉IO₃
MW	244.03
InChIKey	NEIPZWZQHXCYDV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	0.1552
PSA	38.69
MR	40.3298
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.67057
PM7_Total_Energy_ev	-1844.50105
PM7_Electronic_Energy_ev	-8326.44384
PM7_Dipole_Debye	4.15403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	0.505
PM7_COSMO_Area_square_ang	185.08
PM7_COSMO_Volue_cubic_ang	185.84
PM7_Electron_Affinity_ev	-0.505
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	9.41
PM7_Global_Hardness_ev	4.705
PM7_Global_Softness_ev	0.21253985122210414
PM7_Chemical_Potential_ev	-4.2
PM7_Electronigativity_ev	4.2
PM7_Back_Donation_Energy_ev	-1.17625
PM7_Electrophilicity_ev	1.8746014877789585
OPENEYE_Name	[(2~{S},4~{R})-2-(iodomethyl)-1,3-dioxolan-4-yl]methanol
SMILES	C1C(OC(O1)CI)CO
Canonical_SMILES	OC[C@@H]1CO[C@@H](O1)CI
InChI	1/C5H9IO3/c6-1-5-8-3-4(2-7)9-5/h4-5,7H,1-3H2
InChI_3D	1S/C5H9IO3/c6-1-5-8-3-4(2-7)9-5/h4-5,7H,1-3H2/t4-,5+/m1/s1
AuxInfo	1/0/N:5,4,1,2,3,9,8,6,7/rA:18cCCCCCOOOIHHHHHHHHH/rB:s1;;s2;s3;s1s3;s2s3;s4;s5;s1;s1;s2;s3;s4;s4;s5;s5;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.1836,2.4662,0;2.1896,2.4666,0;1.0014,0,0;.5007,1.5426,0;-1.6848,3.3315,0;2.6905,3.3321,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;1.7695,.7478,0;-1.6163,2.2156,0;-.751,2.7168,0;1.7569,2.717,0;2.6224,2.2161,0;-2.1848,3.3308,0;
Duplicates	DB13768_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13768_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13768_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13768_s0.sdf