CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36817_p0 (11975)

Formula C₁₄H₂₁IN₂O₂

MW 376.24

InChIKey AIGISFVXORKSSX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 3.4876

PSA 56.84

MR 86.3364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.77589

PM7_Total_Energy_ev -3187.49928

PM7_Electronic_Energy_ev -21426.0665

PM7_Dipole_Debye 4.31559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 350.58

PM7_COSMO_Volue_cubic_ang 374.06

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 2.7985577586206896

OPENEYE_Name 2-[(~{E})-[1-(4-iodophenyl)-5-methoxy-pentylidene]amino]oxyethanamine

SMILES c1cc(ccc1C(=NOCCN)CCCCOC)I

Canonical_SMILES COCCCC/C(=NOCCN)/c1ccc(cc1)I

InChI 1/C14H21IN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3

InChI_3D 1S/C14H21IN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+

AuxInfo 1/0/N:8,10,11,9,1,2,3,4,12,13,14,5,6,7,19,16,15,17,18/E:(5,6)(7,8)/rA:40nCCCCCCCCCCCCCCNNOOIHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s9;s10;;s11;s12;w7;s12;s8s13;s14s15;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;5.1962,-4,0;.866,-1.5,0;1.7321,-2,0;2.5981,-2.5,0;-2.5981,-3.5,0;3.4641,-3,0;-1.7321,-3,0;-.866,-1.5,0;-3.4641,-4,0;4.3301,-3.5,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4462,-3.567,0;4.9462,-4.433,0;5.6292,-4.25,0;.616,-1.933,0;1.116,-1.067,0;1.4821,-2.433,0;1.9821,-1.567,0;2.3481,-2.933,0;2.8481,-2.067,0;-2.3481,-3.933,0;-2.8481,-3.067,0;3.7141,-2.567,0;3.2141,-3.433,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-3.4641,-4.5,0;-3.8971,-3.75,0;

Duplicates ChEBI36817_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36817_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36817_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36817_p0.sdf

Formula	C₁₄H₂₁IN₂O₂
MW	376.24
InChIKey	AIGISFVXORKSSX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	3.4876
PSA	56.84
MR	86.3364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.77589
PM7_Total_Energy_ev	-3187.49928
PM7_Electronic_Energy_ev	-21426.0665
PM7_Dipole_Debye	4.31559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	350.58
PM7_COSMO_Volue_cubic_ang	374.06
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	2.7985577586206896
OPENEYE_Name	2-[(~{E})-[1-(4-iodophenyl)-5-methoxy-pentylidene]amino]oxyethanamine
SMILES	c1cc(ccc1C(=NOCCN)CCCCOC)I
Canonical_SMILES	COCCCC/C(=NOCCN)/c1ccc(cc1)I
InChI	1/C14H21IN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3
InChI_3D	1S/C14H21IN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+
AuxInfo	1/0/N:8,10,11,9,1,2,3,4,12,13,14,5,6,7,19,16,15,17,18/E:(5,6)(7,8)/rA:40nCCCCCCCCCCCCCCNNOOIHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s9;s10;;s11;s12;w7;s12;s8s13;s14s15;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;5.1962,-4,0;.866,-1.5,0;1.7321,-2,0;2.5981,-2.5,0;-2.5981,-3.5,0;3.4641,-3,0;-1.7321,-3,0;-.866,-1.5,0;-3.4641,-4,0;4.3301,-3.5,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4462,-3.567,0;4.9462,-4.433,0;5.6292,-4.25,0;.616,-1.933,0;1.116,-1.067,0;1.4821,-2.433,0;1.9821,-1.567,0;2.3481,-2.933,0;2.8481,-2.067,0;-2.3481,-3.933,0;-2.8481,-3.067,0;3.7141,-2.567,0;3.2141,-3.433,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-3.4641,-4.5,0;-3.8971,-3.75,0;
Duplicates	ChEBI36817_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36817_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36817_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36817_p0.sdf