CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183475_s0_p0 (98288)

Formula C₁₄H₁₇NO₃

MW 247.29

InChIKey NIYQOTCYXGXMPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.0202

PSA 38.77

MR 71.4315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.52622

PM7_Total_Energy_ev -3019.66171

PM7_Electronic_Energy_ev -20130.81157

PM7_Dipole_Debye 4.35025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 271.13

PM7_COSMO_Volue_cubic_ang 299.66

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 2.731287589794402

OPENEYE_Name (2~{S})-1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-propan-1-one

SMILES c1cc2c(cc1C(=O)C(C)N3CCCC3)OCO2

Canonical_SMILES C[C@@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1

InChI 1/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3

InChI_3D 1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3/t10-/m0/s1

AuxInfo 1/0/N:13,8,9,1,2,10,11,3,12,14,4,5,6,7,15,16,17,18/E:(2,3)(6,7)/rA:35cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;;;s7s13;s10s11s14;d7;s5s12;s6s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;/rC:1.3617,5.7997,0;2.2297,6.3077,0;2.2299,4.2961,0;1.3619,4.7939,0;3.0977,5.7999,0;3.0979,4.7928,0;.4966,4.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.6476,5.2965,0;-.5019,3.2911,0;.4981,3.2926,0;.5008,1.5426,0;-.3702,4.7913,0;4.0555,6.1111,0;4.0557,4.4817,0;.928,6.0484,0;2.2296,6.8077,0;2.2297,3.7961,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;5.0191,5.6312,0;5.0192,4.962,0;-.5026,3.7911,0;-.5011,2.7911,0;-1.0019,3.2903,0;.9981,3.2934,0;

Duplicates ChEBI183475_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183475_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183475_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183475_s0_p0.sdf

Formula	C₁₄H₁₇NO₃
MW	247.29
InChIKey	NIYQOTCYXGXMPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.0202
PSA	38.77
MR	71.4315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.52622
PM7_Total_Energy_ev	-3019.66171
PM7_Electronic_Energy_ev	-20130.81157
PM7_Dipole_Debye	4.35025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	271.13
PM7_COSMO_Volue_cubic_ang	299.66
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	2.731287589794402
OPENEYE_Name	(2~{S})-1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-propan-1-one
SMILES	c1cc2c(cc1C(=O)C(C)N3CCCC3)OCO2
Canonical_SMILES	C[C@@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1
InChI	1/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3
InChI_3D	1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3/t10-/m0/s1
AuxInfo	1/0/N:13,8,9,1,2,10,11,3,12,14,4,5,6,7,15,16,17,18/E:(2,3)(6,7)/rA:35cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;;;s7s13;s10s11s14;d7;s5s12;s6s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;/rC:1.3617,5.7997,0;2.2297,6.3077,0;2.2299,4.2961,0;1.3619,4.7939,0;3.0977,5.7999,0;3.0979,4.7928,0;.4966,4.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.6476,5.2965,0;-.5019,3.2911,0;.4981,3.2926,0;.5008,1.5426,0;-.3702,4.7913,0;4.0555,6.1111,0;4.0557,4.4817,0;.928,6.0484,0;2.2296,6.8077,0;2.2297,3.7961,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;5.0191,5.6312,0;5.0192,4.962,0;-.5026,3.7911,0;-.5011,2.7911,0;-1.0019,3.2903,0;.9981,3.2934,0;
Duplicates	ChEBI183475_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183475_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183475_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183475_s0_p0.sdf