CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187888_s0 (102273)

Formula C₁₀H₁₈IN₂O₂

MW 325.17

InChIKey JQJPZIBMSYLUGI-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.8871

PSA 52.57

MR 71.6512

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.423

PM7_Total_Energy_ev -2656.20464

PM7_Electronic_Energy_ev -17475.67067

PM7_Dipole_Debye 19.38555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.923

PM7_LUMO_Energy_ev 2.402

PM7_COSMO_Area_square_ang 267.73

PM7_COSMO_Volue_cubic_ang 314.14

PM7_Electron_Affinity_ev -2.402

PM7_Ionization_Energy_ev 0.923

PM7_Energy_Gap_ev 3.325

PM7_Global_Hardness_ev 1.6625

PM7_Global_Softness_ev 0.6015037593984962

PM7_Chemical_Potential_ev 0.7395

PM7_Electronigativity_ev -0.7395

PM7_Back_Donation_Energy_ev -0.415625

PM7_Electrophilicity_ev 0.16446924812030075

OPENEYE_Name 2-iodo-~{N}-[(3~{S})-2,2,5,5-tetramethyl-1-oxido-pyrrolidin-3-yl]acetamide

SMILES C(=O)(CI)NC1CC(N(C1(C)C)[O-])(C)C

Canonical_SMILES ICC(=O)N[C@H]1CC(N(C1(C)C)O)(C)C

InChI 1/C10H18IN2O2/c1-9(2)5-7(12-8(14)6-11)10(3,4)13(9)15/h7H,5-6H2,1-4H3,(H,12,14)/q-1/f/h12H

InChI_3D 1S/C10H19IN2O2/c1-9(2)5-7(12-8(14)6-11)10(3,4)13(9)15/h7,15H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1

AuxInfo 1/1/N:6,7,8,9,2,10,3,1,4,5,15,12,11,14,13/E:(1,2)(3,4)/F:m/E:m/CRV:15-1/rA:33cCCCCCCCCCCNNO-OIHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s1;s4s5;s1s3;s11;d1;s10;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:1.6257,-2.3287,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;-.8077,1.8171,0;1.8142,1.8173,0;2.9108,.2372,0;1.5204,-3.3231,0;.5008,1.5426,0;.8172,-1.7403,0;.4993,2.5426,0;2.5396,-1.9227,0;1.4151,-4.3176,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;2.0176,-3.3758,0;1.0232,-3.2705,0;.3602,-1.9433,0;

Duplicates ChEBI187888_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187888_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187888_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187888_s0.sdf

Formula	C₁₀H₁₈IN₂O₂
MW	325.17
InChIKey	JQJPZIBMSYLUGI-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.8871
PSA	52.57
MR	71.6512
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.423
PM7_Total_Energy_ev	-2656.20464
PM7_Electronic_Energy_ev	-17475.67067
PM7_Dipole_Debye	19.38555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.923
PM7_LUMO_Energy_ev	2.402
PM7_COSMO_Area_square_ang	267.73
PM7_COSMO_Volue_cubic_ang	314.14
PM7_Electron_Affinity_ev	-2.402
PM7_Ionization_Energy_ev	0.923
PM7_Energy_Gap_ev	3.325
PM7_Global_Hardness_ev	1.6625
PM7_Global_Softness_ev	0.6015037593984962
PM7_Chemical_Potential_ev	0.7395
PM7_Electronigativity_ev	-0.7395
PM7_Back_Donation_Energy_ev	-0.415625
PM7_Electrophilicity_ev	0.16446924812030075
OPENEYE_Name	2-iodo-~{N}-[(3~{S})-2,2,5,5-tetramethyl-1-oxido-pyrrolidin-3-yl]acetamide
SMILES	C(=O)(CI)NC1CC(N(C1(C)C)[O-])(C)C
Canonical_SMILES	ICC(=O)N[C@H]1CC(N(C1(C)C)O)(C)C
InChI	1/C10H18IN2O2/c1-9(2)5-7(12-8(14)6-11)10(3,4)13(9)15/h7H,5-6H2,1-4H3,(H,12,14)/q-1/f/h12H
InChI_3D	1S/C10H19IN2O2/c1-9(2)5-7(12-8(14)6-11)10(3,4)13(9)15/h7,15H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1
AuxInfo	1/1/N:6,7,8,9,2,10,3,1,4,5,15,12,11,14,13/E:(1,2)(3,4)/F:m/E:m/CRV:15-1/rA:33cCCCCCCCCCCNNO-OIHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s1;s4s5;s1s3;s11;d1;s10;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:1.6257,-2.3287,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;-.8077,1.8171,0;1.8142,1.8173,0;2.9108,.2372,0;1.5204,-3.3231,0;.5008,1.5426,0;.8172,-1.7403,0;.4993,2.5426,0;2.5396,-1.9227,0;1.4151,-4.3176,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;2.0176,-3.3758,0;1.0232,-3.2705,0;.3602,-1.9433,0;
Duplicates	ChEBI187888_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187888_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187888_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187888_s0.sdf