CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111558 (12605)

Formula C₁₇H₁₉NO₂

MW 269.34

InChIKey WVCJRSXAPLOQKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.9512

PSA 29.54

MR 84.338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.4242

PM7_Total_Energy_ev -3121.03651

PM7_Electronic_Energy_ev -22749.25006

PM7_Dipole_Debye 2.59096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.203

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 294.27

PM7_COSMO_Volue_cubic_ang 337.61

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 8.203

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 2.5063749836579947

OPENEYE_Name 1-[2-(7-methoxy-1-naphthyl)ethyl]pyrrolidin-2-one

SMILES c1cc2ccc(cc2c(c1)CCN3C(=O)CCC3)OC

Canonical_SMILES COc1ccc2c(c1)c(ccc2)CCN1CCCC1=O

InChI 1/C17H19NO2/c1-20-15-8-7-13-4-2-5-14(16(13)12-15)9-11-18-10-3-6-17(18)19/h2,4-5,7-8,12H,3,6,9-11H2,1H3

InChI_3D 1S/C17H19NO2/c1-20-15-8-7-13-4-2-5-14(16(13)12-15)9-11-18-10-3-6-17(18)19/h2,4-5,7-8,12H,3,6,9-11H2,1H3

AuxInfo 1/0/N:15,1,13,2,4,12,3,5,16,14,17,6,7,9,10,8,11,18,19,20/rA:39nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;s11;s12;s13;;s9;s16;s11s14s17;d11;s10s15;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:1.3618,6.0574,0;.4931,6.5539,0;-1.2428,6.5523,0;1.3633,5.0517,0;-2.113,6.0499,0;-1.2371,4.541,0;-.3753,6.0548,0;-.3725,5.0491,0;.4962,4.5426,0;-2.1102,5.0442,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-2.9735,3.5427,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;-2.9753,4.5427,0;1.7941,6.3087,0;.4925,7.0539,0;-1.2435,7.0523,0;1.7975,4.8036,0;-2.5464,6.2993,0;-1.235,4.0411,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-2.4735,3.5436,0;-3.4735,3.5418,0;-2.9726,3.0427,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates CHEMBL111558

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111558.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111558.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111558.sdf

Formula	C₁₇H₁₉NO₂
MW	269.34
InChIKey	WVCJRSXAPLOQKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.9512
PSA	29.54
MR	84.338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.4242
PM7_Total_Energy_ev	-3121.03651
PM7_Electronic_Energy_ev	-22749.25006
PM7_Dipole_Debye	2.59096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.203
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	294.27
PM7_COSMO_Volue_cubic_ang	337.61
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	8.203
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	2.5063749836579947
OPENEYE_Name	1-[2-(7-methoxy-1-naphthyl)ethyl]pyrrolidin-2-one
SMILES	c1cc2ccc(cc2c(c1)CCN3C(=O)CCC3)OC
Canonical_SMILES	COc1ccc2c(c1)c(ccc2)CCN1CCCC1=O
InChI	1/C17H19NO2/c1-20-15-8-7-13-4-2-5-14(16(13)12-15)9-11-18-10-3-6-17(18)19/h2,4-5,7-8,12H,3,6,9-11H2,1H3
InChI_3D	1S/C17H19NO2/c1-20-15-8-7-13-4-2-5-14(16(13)12-15)9-11-18-10-3-6-17(18)19/h2,4-5,7-8,12H,3,6,9-11H2,1H3
AuxInfo	1/0/N:15,1,13,2,4,12,3,5,16,14,17,6,7,9,10,8,11,18,19,20/rA:39nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2s3;s6d7;d4s8;s5d6;;s11;s12;s13;;s9;s16;s11s14s17;d11;s10s15;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:1.3618,6.0574,0;.4931,6.5539,0;-1.2428,6.5523,0;1.3633,5.0517,0;-2.113,6.0499,0;-1.2371,4.541,0;-.3753,6.0548,0;-.3725,5.0491,0;.4962,4.5426,0;-2.1102,5.0442,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-2.9735,3.5427,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;-2.9753,4.5427,0;1.7941,6.3087,0;.4925,7.0539,0;-1.2435,7.0523,0;1.7975,4.8036,0;-2.5464,6.2993,0;-1.235,4.0411,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-2.4735,3.5436,0;-3.4735,3.5418,0;-2.9726,3.0427,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	CHEMBL111558
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111558.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111558.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111558.sdf