CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190950_p0_t0 (104819)

Formula C₁₃H₁₆N₂O

MW 216.28

InChIKey JQYYDAPQCHWQCC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.7215

PSA 32.34

MR 70.4667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.06365

PM7_Total_Energy_ev -2480.77884

PM7_Electronic_Energy_ev -16645.65852

PM7_Dipole_Debye 3.38089

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 242.78

PM7_COSMO_Volue_cubic_ang 267.62

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 8.728

PM7_Global_Hardness_ev 4.364

PM7_Global_Softness_ev 0.229147571035747

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -1.091

PM7_Electrophilicity_ev 2.3170266956920256

OPENEYE_Name 1-(4-piperidyl)indolin-2-one

SMILES c1ccc2c(c1)CC(=O)N2C3CCNCC3

Canonical_SMILES O=C1Cc2c(N1C1CCNCC1)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

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

AuxInfo 1/0/N:1,2,3,4,9,10,11,12,8,5,13,6,7,14,15,16/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/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;/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;5.3622,4.3136,0;

Duplicates ChEBI190950_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p0_t0.sdf

Formula	C₁₃H₁₆N₂O
MW	216.28
InChIKey	JQYYDAPQCHWQCC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.7215
PSA	32.34
MR	70.4667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.06365
PM7_Total_Energy_ev	-2480.77884
PM7_Electronic_Energy_ev	-16645.65852
PM7_Dipole_Debye	3.38089
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	242.78
PM7_COSMO_Volue_cubic_ang	267.62
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	8.728
PM7_Global_Hardness_ev	4.364
PM7_Global_Softness_ev	0.229147571035747
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-1.091
PM7_Electrophilicity_ev	2.3170266956920256
OPENEYE_Name	1-(4-piperidyl)indolin-2-one
SMILES	c1ccc2c(c1)CC(=O)N2C3CCNCC3
Canonical_SMILES	O=C1Cc2c(N1C1CCNCC1)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
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
AuxInfo	1/0/N:1,2,3,4,9,10,11,12,8,5,13,6,7,14,15,16/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/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;/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;5.3622,4.3136,0;
Duplicates	ChEBI190950_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190950_p0_t0.sdf