CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8916_s0_p0 (4008)

Formula C₁₄H₁₉NO₃

MW 249.31

InChIKey TYXKSMFICLVQCO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.3574

PSA 47.56

MR 73.4512

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.92296

PM7_Total_Energy_ev -3047.16744

PM7_Electronic_Energy_ev -20155.60272

PM7_Dipole_Debye 1.20374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 291.84

PM7_COSMO_Volue_cubic_ang 309

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 2.566104922908826

OPENEYE_Name 1-(3,4-dimethoxyphenyl)-2-[(2~{R})-pyrrolidin-2-yl]ethanone

SMILES c1cc(c(cc1C(=O)CC2CCCN2)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C(=O)C[C@H]1CCCN1

InChI 1/C14H19NO3/c1-17-13-6-5-10(8-14(13)18-2)12(16)9-11-4-3-7-15-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3

InChI_3D 1S/C14H19NO3/c1-17-13-6-5-10(8-14(13)18-2)12(16)9-11-4-3-7-15-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:12,13,8,9,1,2,10,3,14,4,11,7,5,6,15,16,17,18/rA:37cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;;;s7s11;s10s11;d7;s5s12;s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:3.8173,3.5465,0;4.8174,3.5498,0;3.8181,1.8114,0;3.3151,2.6817,0;5.3203,2.6795,0;4.8232,1.8058,0;2.3151,2.6828,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.8232,1.8185,0;4.8239,.0738,0;1.8142,1.8173,0;.5008,1.5426,0;1.8161,3.5493,0;6.3203,2.6828,0;5.3235,.94,0;3.5672,3.9794,0;5.0666,3.9833,0;3.567,1.379,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.391,1.567,0;7.2554,2.0699,0;7.0746,1.3863,0;4.3908,.3236,0;5.257,-.176,0;4.574,-.3593,0;2.247,1.5668,0;1.3815,2.0678,0;.5,2.0426,0;

Duplicates ChEBI8916_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8916_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8916_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8916_s0_p0.sdf

Formula	C₁₄H₁₉NO₃
MW	249.31
InChIKey	TYXKSMFICLVQCO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.3574
PSA	47.56
MR	73.4512
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.92296
PM7_Total_Energy_ev	-3047.16744
PM7_Electronic_Energy_ev	-20155.60272
PM7_Dipole_Debye	1.20374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	291.84
PM7_COSMO_Volue_cubic_ang	309
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	2.566104922908826
OPENEYE_Name	1-(3,4-dimethoxyphenyl)-2-[(2~{R})-pyrrolidin-2-yl]ethanone
SMILES	c1cc(c(cc1C(=O)CC2CCCN2)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C(=O)C[C@H]1CCCN1
InChI	1/C14H19NO3/c1-17-13-6-5-10(8-14(13)18-2)12(16)9-11-4-3-7-15-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3
InChI_3D	1S/C14H19NO3/c1-17-13-6-5-10(8-14(13)18-2)12(16)9-11-4-3-7-15-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:12,13,8,9,1,2,10,3,14,4,11,7,5,6,15,16,17,18/rA:37cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s8;s9;;;s7s11;s10s11;d7;s5s12;s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/rC:3.8173,3.5465,0;4.8174,3.5498,0;3.8181,1.8114,0;3.3151,2.6817,0;5.3203,2.6795,0;4.8232,1.8058,0;2.3151,2.6828,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.8232,1.8185,0;4.8239,.0738,0;1.8142,1.8173,0;.5008,1.5426,0;1.8161,3.5493,0;6.3203,2.6828,0;5.3235,.94,0;3.5672,3.9794,0;5.0666,3.9833,0;3.567,1.379,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.391,1.567,0;7.2554,2.0699,0;7.0746,1.3863,0;4.3908,.3236,0;5.257,-.176,0;4.574,-.3593,0;2.247,1.5668,0;1.3815,2.0678,0;.5,2.0426,0;
Duplicates	ChEBI8916_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8916_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8916_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8916_s0_p0.sdf