CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106354_s0 (6682)

Formula C₁₁H₁₃NO₂

MW 191.23

InChIKey YISVUHTYBANBBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.0218

PSA 40.54

MR 56.5778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.67691

PM7_Total_Energy_ev -2303.59654

PM7_Electronic_Energy_ev -13966.025

PM7_Dipole_Debye 2.71875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.824

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 214.81

PM7_COSMO_Volue_cubic_ang 235.03

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 9.824

PM7_Energy_Gap_ev 9.622

PM7_Global_Hardness_ev 4.811

PM7_Global_Softness_ev 0.20785699438786115

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -1.20275

PM7_Electrophilicity_ev 2.611740698399501

OPENEYE_Name (5~{S})-5-hydroxy-1-methyl-5-phenyl-pyrrolidin-2-one

SMILES c1ccc(cc1)C2(CCC(=O)N2C)O

Canonical_SMILES CN1C(=O)CC[C@]1(O)c1ccccc1

InChI 1/C11H13NO2/c1-12-10(13)7-8-11(12,14)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3

InChI_3D 1S/C11H13NO2/c1-12-10(13)7-8-11(12,14)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:11,1,2,3,4,5,8,9,6,7,10,12,13,14/E:(3,4)(5,6)/rA:27cCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s6s9;;s7s10s11;d7;s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s11;s11;s11;s14;/rC:4.7459,-.5837,0;3.9376,-1.1724,0;4.646,.4114,0;3.02,-.762,0;3.7284,.8218,0;2.9108,.2372,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;1.8142,1.8173,0;5.2024,-.7878,0;3.9897,-1.6697,0;5.0515,.704,0;2.6158,-1.0563,0;3.6785,1.3193,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;2.3142,1.8168,0;

Duplicates CHEMBL106354_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106354_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106354_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106354_s0.sdf

Formula	C₁₁H₁₃NO₂
MW	191.23
InChIKey	YISVUHTYBANBBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.0218
PSA	40.54
MR	56.5778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.67691
PM7_Total_Energy_ev	-2303.59654
PM7_Electronic_Energy_ev	-13966.025
PM7_Dipole_Debye	2.71875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.824
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	214.81
PM7_COSMO_Volue_cubic_ang	235.03
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	9.824
PM7_Energy_Gap_ev	9.622
PM7_Global_Hardness_ev	4.811
PM7_Global_Softness_ev	0.20785699438786115
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-1.20275
PM7_Electrophilicity_ev	2.611740698399501
OPENEYE_Name	(5~{S})-5-hydroxy-1-methyl-5-phenyl-pyrrolidin-2-one
SMILES	c1ccc(cc1)C2(CCC(=O)N2C)O
Canonical_SMILES	CN1C(=O)CC[C@]1(O)c1ccccc1
InChI	1/C11H13NO2/c1-12-10(13)7-8-11(12,14)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3
InChI_3D	1S/C11H13NO2/c1-12-10(13)7-8-11(12,14)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:11,1,2,3,4,5,8,9,6,7,10,12,13,14/E:(3,4)(5,6)/rA:27cCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s6s9;;s7s10s11;d7;s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s11;s11;s11;s14;/rC:4.7459,-.5837,0;3.9376,-1.1724,0;4.646,.4114,0;3.02,-.762,0;3.7284,.8218,0;2.9108,.2372,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;1.8142,1.8173,0;5.2024,-.7878,0;3.9897,-1.6697,0;5.0515,.704,0;2.6158,-1.0563,0;3.6785,1.3193,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;2.3142,1.8168,0;
Duplicates	CHEMBL106354_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106354_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106354_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106354_s0.sdf