CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106353_s0 (6681)

Formula C₁₁H₁₂ClNO₂

MW 225.67

InChIKey DSWHUSOOSLOXMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

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 1.75

logP 1.6752

PSA 40.54

MR 61.5878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.22963

PM7_Total_Energy_ev -2557.14586

PM7_Electronic_Energy_ev -15625.52639

PM7_Dipole_Debye 3.62167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 233.63

PM7_COSMO_Volue_cubic_ang 256.78

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 9.333

PM7_Global_Hardness_ev 4.6665

PM7_Global_Softness_ev 0.21429336762027215

PM7_Chemical_Potential_ev -5.1985

PM7_Electronigativity_ev 5.1985

PM7_Back_Donation_Energy_ev -1.166625

PM7_Electrophilicity_ev 2.89557508303868

OPENEYE_Name (5~{S})-5-(3-chlorophenyl)-5-hydroxy-1-methyl-pyrrolidin-2-one

SMILES c1cc(cc(c1)Cl)C2(CCC(=O)N2C)O

Canonical_SMILES Clc1cccc(c1)[C@@]1(O)CCC(=O)N1C

InChI 1/C11H12ClNO2/c1-13-10(14)5-6-11(13,15)8-3-2-4-9(12)7-8/h2-4,7,15H,5-6H2,1H3

InChI_3D 1S/C11H12ClNO2/c1-13-10(14)5-6-11(13,15)8-3-2-4-9(12)7-8/h2-4,7,15H,5-6H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:11,1,2,3,8,9,4,5,6,7,10,15,12,13,14/rA:27cCCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s5s9;;s7s10s11;d7;s10;s6;s1;s2;s3;s4;s8;s8;s9;s9;s11;s11;s11;s14;/rC:4.6363,.4181,0;3.7217,.8225,0;4.7411,-.5816,0;3.0155,-.7625,0;2.9108,.2372,0;3.9312,-1.177,0;-.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;4.0355,-2.1715,0;5.0405,.7125,0;3.6696,1.3197,0;5.1984,-.7838,0;2.6101,-1.0551,0;.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 CHEMBL106353_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106353_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106353_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106353_s0.sdf

Formula	C₁₁H₁₂ClNO₂
MW	225.67
InChIKey	DSWHUSOOSLOXMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
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	1.75
logP	1.6752
PSA	40.54
MR	61.5878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.22963
PM7_Total_Energy_ev	-2557.14586
PM7_Electronic_Energy_ev	-15625.52639
PM7_Dipole_Debye	3.62167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	233.63
PM7_COSMO_Volue_cubic_ang	256.78
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	9.333
PM7_Global_Hardness_ev	4.6665
PM7_Global_Softness_ev	0.21429336762027215
PM7_Chemical_Potential_ev	-5.1985
PM7_Electronigativity_ev	5.1985
PM7_Back_Donation_Energy_ev	-1.166625
PM7_Electrophilicity_ev	2.89557508303868
OPENEYE_Name	(5~{S})-5-(3-chlorophenyl)-5-hydroxy-1-methyl-pyrrolidin-2-one
SMILES	c1cc(cc(c1)Cl)C2(CCC(=O)N2C)O
Canonical_SMILES	Clc1cccc(c1)[C@@]1(O)CCC(=O)N1C
InChI	1/C11H12ClNO2/c1-13-10(14)5-6-11(13,15)8-3-2-4-9(12)7-8/h2-4,7,15H,5-6H2,1H3
InChI_3D	1S/C11H12ClNO2/c1-13-10(14)5-6-11(13,15)8-3-2-4-9(12)7-8/h2-4,7,15H,5-6H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:11,1,2,3,8,9,4,5,6,7,10,15,12,13,14/rA:27cCCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s8;s5s9;;s7s10s11;d7;s10;s6;s1;s2;s3;s4;s8;s8;s9;s9;s11;s11;s11;s14;/rC:4.6363,.4181,0;3.7217,.8225,0;4.7411,-.5816,0;3.0155,-.7625,0;2.9108,.2372,0;3.9312,-1.177,0;-.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;4.0355,-2.1715,0;5.0405,.7125,0;3.6696,1.3197,0;5.1984,-.7838,0;2.6101,-1.0551,0;.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	CHEMBL106353_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106353_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106353_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106353_s0.sdf