CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101172_s0 (1249)

Formula C₁₉H₂₆N₂O₃

MW 330.43

InChIKey FYWLVGXECBNYJU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.6155

PSA 50.8

MR 100.237

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.1799

PM7_Total_Energy_ev -3942.92453

PM7_Electronic_Energy_ev -32641.15711

PM7_Dipole_Debye 6.83787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.042

PM7_COSMO_Area_square_ang 350.63

PM7_COSMO_Volue_cubic_ang 413.06

PM7_Electron_Affinity_ev 0.042

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 8.836

PM7_Global_Hardness_ev 4.418

PM7_Global_Softness_ev 0.22634676324128564

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -1.1045

PM7_Electrophilicity_ev 2.2511996378451786

OPENEYE_Name (5~{S})-5-[3-[[(2~{R})-2-bicyclo[2.2.2]octanyl]oxy]-4-methoxy-phenyl]-1-methyl-imidazolidin-2-one

SMILES c1cc(c(cc1C2CNC(=O)N2C)OC3CC4CCC3CC4)OC

Canonical_SMILES COc1ccc(cc1O[C@@H]1C[C@@H]2CC[C@H]1CC2)[C@H]1CNC(=O)N1C

InChI 1/C19H26N2O3/c1-21-15(11-20-19(21)22)14-7-8-16(23-2)18(10-14)24-17-9-12-3-5-13(17)6-4-12/h7-8,10,12-13,15,17H,3-6,9,11H2,1-2H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H26N2O3/c1-21-15(11-20-19(21)22)14-7-8-16(23-2)18(10-14)24-17-9-12-3-5-13(17)6-4-12/h7-8,10,12-13,15,17H,3-6,9,11H2,1-2H3,(H,20,22)/t12-,13+,15-,17-/m1/s1

AuxInfo 1/1/N:18,19,8,9,10,11,1,2,12,3,13,15,16,4,14,5,17,6,7,20,21,22,24,23/E:(3,4)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8;s9;;;s4s13;s8s9s12;s10s11;s12s16;;;s7s13;s7s14s18;d7;s6s17;s5s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:-2.0123,-.7532,0;-2.9243,-1.1634,0;-2.7194,.8313,0;-1.9057,.2411,0;-3.738,-.5732,0;-3.6397,.4271,0;1.3131,.9519,0;-7.3976,-.3745,0;-8.7427,1.0558,0;-6.3732,.5849,0;-7.7381,2.0353,0;-7.0519,-.6784,0;;-.3065,.9519,0;-8.3946,-.2961,0;-6.3852,1.663,0;-6.0473,.3011,0;.4992,2.5426,0;-4.7508,-1.9783,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-4.4492,1.0142,0;-4.65,-.9834,0;-1.6075,-1.0468,0;-2.9754,-1.6607,0;-2.666,1.3284,0;-6.9771,-.645,0;-7.5573,-.8483,0;-9.1981,.8494,0;-9.0247,1.4687,0;-5.8898,.7126,0;-6.1311,.1474,0;-8.1446,2.3265,0;-7.5228,2.4866,0;-6.6463,-.9707,0;-7.2698,-1.1284,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-8.7526,-.6451,0;-6.0272,2.0121,0;-5.7665,-.1126,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-4.2533,-2.0287,0;-5.2482,-1.9279,0;-4.8012,-2.4757,0;1.2948,-.4048,0;

Duplicates CHEMBL101172_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101172_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101172_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101172_s0.sdf

Formula	C₁₉H₂₆N₂O₃
MW	330.43
InChIKey	FYWLVGXECBNYJU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.6155
PSA	50.8
MR	100.237
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.1799
PM7_Total_Energy_ev	-3942.92453
PM7_Electronic_Energy_ev	-32641.15711
PM7_Dipole_Debye	6.83787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.042
PM7_COSMO_Area_square_ang	350.63
PM7_COSMO_Volue_cubic_ang	413.06
PM7_Electron_Affinity_ev	0.042
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	8.836
PM7_Global_Hardness_ev	4.418
PM7_Global_Softness_ev	0.22634676324128564
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-1.1045
PM7_Electrophilicity_ev	2.2511996378451786
OPENEYE_Name	(5~{S})-5-[3-[[(2~{R})-2-bicyclo[2.2.2]octanyl]oxy]-4-methoxy-phenyl]-1-methyl-imidazolidin-2-one
SMILES	c1cc(c(cc1C2CNC(=O)N2C)OC3CC4CCC3CC4)OC
Canonical_SMILES	COc1ccc(cc1O[C@@H]1C[C@@H]2CC[C@H]1CC2)[C@H]1CNC(=O)N1C
InChI	1/C19H26N2O3/c1-21-15(11-20-19(21)22)14-7-8-16(23-2)18(10-14)24-17-9-12-3-5-13(17)6-4-12/h7-8,10,12-13,15,17H,3-6,9,11H2,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H26N2O3/c1-21-15(11-20-19(21)22)14-7-8-16(23-2)18(10-14)24-17-9-12-3-5-13(17)6-4-12/h7-8,10,12-13,15,17H,3-6,9,11H2,1-2H3,(H,20,22)/t12-,13+,15-,17-/m1/s1
AuxInfo	1/1/N:18,19,8,9,10,11,1,2,12,3,13,15,16,4,14,5,17,6,7,20,21,22,24,23/E:(3,4)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8;s9;;;s4s13;s8s9s12;s10s11;s12s16;;;s7s13;s7s14s18;d7;s6s17;s5s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:-2.0123,-.7532,0;-2.9243,-1.1634,0;-2.7194,.8313,0;-1.9057,.2411,0;-3.738,-.5732,0;-3.6397,.4271,0;1.3131,.9519,0;-7.3976,-.3745,0;-8.7427,1.0558,0;-6.3732,.5849,0;-7.7381,2.0353,0;-7.0519,-.6784,0;;-.3065,.9519,0;-8.3946,-.2961,0;-6.3852,1.663,0;-6.0473,.3011,0;.4992,2.5426,0;-4.7508,-1.9783,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-4.4492,1.0142,0;-4.65,-.9834,0;-1.6075,-1.0468,0;-2.9754,-1.6607,0;-2.666,1.3284,0;-6.9771,-.645,0;-7.5573,-.8483,0;-9.1981,.8494,0;-9.0247,1.4687,0;-5.8898,.7126,0;-6.1311,.1474,0;-8.1446,2.3265,0;-7.5228,2.4866,0;-6.6463,-.9707,0;-7.2698,-1.1284,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-8.7526,-.6451,0;-6.0272,2.0121,0;-5.7665,-.1126,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-4.2533,-2.0287,0;-5.2482,-1.9279,0;-4.8012,-2.4757,0;1.2948,-.4048,0;
Duplicates	CHEMBL101172_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101172_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101172_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101172_s0.sdf