CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190950_p7_t0 (104821)

Formula C₁₃H₁₇N₂O

MW 217.29

InChIKey JQYYDAPQCHWQCC-VPFVEKRPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.9357

PSA 36.92

MR 71.4294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.51164

PM7_Total_Energy_ev -2487.74121

PM7_Electronic_Energy_ev -16971.37167

PM7_Dipole_Debye 14.43707

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.589

PM7_LUMO_Energy_ev -3.795

PM7_COSMO_Area_square_ang 244.62

PM7_COSMO_Volue_cubic_ang 269.97

PM7_Electron_Affinity_ev 3.795

PM7_Ionization_Energy_ev 11.589

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -7.692

PM7_Electronigativity_ev 7.692

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 7.591334872979215

OPENEYE_Name 1-piperidin-1-ium-4-ylindolin-2-one

SMILES c1ccc2c(c1)CC(=O)N2C3CC[NH2+]CC3

Canonical_SMILES O=C1Cc2c(N1C1CC[NH2+]CC1)cccc2

InChI 1/C13H16N2O/c16-13-9-10-3-1-2-4-12(10)15(13)11-5-7-14-8-6-11/h1-4,11,14H,5-9H2/p+1/fC13H17N2O/h14H/q+1

InChI_3D 1S/C13H16N2O/c16-13-9-10-3-1-2-4-12(10)15(13)11-5-7-14-8-6-11/h1-4,11,14H,5-9H2/p+1

AuxInfo 1/1/N:1,2,3,4,9,10,11,12,8,5,13,6,7,14,15,16/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;;;s9;s10;s9s10;s11s12;s6s7s13;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;3.2346,2.9813,0;4.9384,4.0483,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;2.7393,3.0499,0;5.0915,4.5243,0;5.4335,3.9782,0;

Duplicates ChEBI190950_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p7_t0.sdf

Formula	C₁₃H₁₇N₂O
MW	217.29
InChIKey	JQYYDAPQCHWQCC-VPFVEKRPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.9357
PSA	36.92
MR	71.4294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.51164
PM7_Total_Energy_ev	-2487.74121
PM7_Electronic_Energy_ev	-16971.37167
PM7_Dipole_Debye	14.43707
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.589
PM7_LUMO_Energy_ev	-3.795
PM7_COSMO_Area_square_ang	244.62
PM7_COSMO_Volue_cubic_ang	269.97
PM7_Electron_Affinity_ev	3.795
PM7_Ionization_Energy_ev	11.589
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-7.692
PM7_Electronigativity_ev	7.692
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	7.591334872979215
OPENEYE_Name	1-piperidin-1-ium-4-ylindolin-2-one
SMILES	c1ccc2c(c1)CC(=O)N2C3CC[NH2+]CC3
Canonical_SMILES	O=C1Cc2c(N1C1CC[NH2+]CC1)cccc2
InChI	1/C13H16N2O/c16-13-9-10-3-1-2-4-12(10)15(13)11-5-7-14-8-6-11/h1-4,11,14H,5-9H2/p+1/fC13H17N2O/h14H/q+1
InChI_3D	1S/C13H16N2O/c16-13-9-10-3-1-2-4-12(10)15(13)11-5-7-14-8-6-11/h1-4,11,14H,5-9H2/p+1
AuxInfo	1/1/N:1,2,3,4,9,10,11,12,8,5,13,6,7,14,15,16/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;;;s9;s10;s9s10;s11s12;s6s7s13;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;3.2346,2.9813,0;4.9384,4.0483,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;2.7393,3.0499,0;5.0915,4.5243,0;5.4335,3.9782,0;
Duplicates	ChEBI190950_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p7_t0.sdf