CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8916_s0_p7 (4009)

Formula C₁₄H₂₀NO₃

MW 250.32

InChIKey TYXKSMFICLVQCO-NUGOINNINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.5716

PSA 52.14

MR 74.4139

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.33869

PM7_Total_Energy_ev -3054.49704

PM7_Electronic_Energy_ev -20469.65243

PM7_Dipole_Debye 14.92348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.033

PM7_LUMO_Energy_ev -3.627

PM7_COSMO_Area_square_ang 290.08

PM7_COSMO_Volue_cubic_ang 310.43

PM7_Electron_Affinity_ev 3.627

PM7_Ionization_Energy_ev 11.033

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -7.33

PM7_Electronigativity_ev 7.33

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 7.254779908182555

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

SMILES c1cc(c(cc1C(=O)CC2CCC[NH2+]2)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C(=O)C[C@H]1CCC[NH2+]1

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/p+1/fC14H20NO3/h15H/q+1

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/p+1/t11-/m1/s1

AuxInfo 1/1/N:12,13,8,9,1,2,10,3,14,4,11,7,5,6,15,16,17,18/F:m/rA:38cCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:4.193,4.1956,0;5.1931,4.1989,0;4.1938,2.4605,0;3.6908,3.3308,0;5.696,3.3286,0;5.1989,2.455,0;2.6908,3.3319,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.1989,2.4676,0;5.1996,.7229,0;2.1899,2.4664,0;.5008,1.5426,0;2.1918,4.1985,0;6.696,3.3319,0;5.6992,1.5891,0;3.9429,4.6285,0;5.4423,4.6324,0;3.9427,2.0281,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.7667,2.2161,0;7.631,2.719,0;7.4503,2.0354,0;4.7665,.9727,0;5.6327,.4731,0;4.9497,.2898,0;2.6227,2.216,0;1.7572,2.7169,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates ChEBI8916_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8916_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8916_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8916_s0_p7.sdf

Formula	C₁₄H₂₀NO₃
MW	250.32
InChIKey	TYXKSMFICLVQCO-NUGOINNINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.5716
PSA	52.14
MR	74.4139
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.33869
PM7_Total_Energy_ev	-3054.49704
PM7_Electronic_Energy_ev	-20469.65243
PM7_Dipole_Debye	14.92348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.033
PM7_LUMO_Energy_ev	-3.627
PM7_COSMO_Area_square_ang	290.08
PM7_COSMO_Volue_cubic_ang	310.43
PM7_Electron_Affinity_ev	3.627
PM7_Ionization_Energy_ev	11.033
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-7.33
PM7_Electronigativity_ev	7.33
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	7.254779908182555
OPENEYE_Name	1-(3,4-dimethoxyphenyl)-2-[(2~{R})-pyrrolidin-1-ium-2-yl]ethanone
SMILES	c1cc(c(cc1C(=O)CC2CCC[NH2+]2)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C(=O)C[C@H]1CCC[NH2+]1
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/p+1/fC14H20NO3/h15H/q+1
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/p+1/t11-/m1/s1
AuxInfo	1/1/N:12,13,8,9,1,2,10,3,14,4,11,7,5,6,15,16,17,18/F:m/rA:38cCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:4.193,4.1956,0;5.1931,4.1989,0;4.1938,2.4605,0;3.6908,3.3308,0;5.696,3.3286,0;5.1989,2.455,0;2.6908,3.3319,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.1989,2.4676,0;5.1996,.7229,0;2.1899,2.4664,0;.5008,1.5426,0;2.1918,4.1985,0;6.696,3.3319,0;5.6992,1.5891,0;3.9429,4.6285,0;5.4423,4.6324,0;3.9427,2.0281,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.7667,2.2161,0;7.631,2.719,0;7.4503,2.0354,0;4.7665,.9727,0;5.6327,.4731,0;4.9497,.2898,0;2.6227,2.216,0;1.7572,2.7169,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	ChEBI8916_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8916_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8916_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8916_s0_p7.sdf