CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101505_s0 (1594)

Formula C₁₉H₂₆N₂O₃

MW 330.43

InChIKey QPXNZQRARSHZCU-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 3

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 -96.58864

PM7_Total_Energy_ev -3942.89291

PM7_Electronic_Energy_ev -32700.00314

PM7_Dipole_Debye 5.95852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 347.69

PM7_COSMO_Volue_cubic_ang 414.96

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.876

PM7_Global_Hardness_ev 4.438

PM7_Global_Softness_ev 0.22532672374943669

PM7_Chemical_Potential_ev -4.493

PM7_Electronigativity_ev 4.493

PM7_Back_Donation_Energy_ev -1.1095

PM7_Electrophilicity_ev 2.274340806669671

OPENEYE_Name (5~{S})-5-[3-[[(1~{R},5~{S})-3-bicyclo[3.2.1]octanyl]oxy]-4-methoxy-phenyl]-1-methyl-imidazolidin-2-one

SMILES c1cc(c(cc1C2CNC(=O)N2C)OC3CC4CCC(C4)C3)OC

Canonical_SMILES COc1ccc(cc1O[C@@H]1C[C@H]2CC[C@@H](C1)C2)[C@H]1CNC(=O)N1C

InChI 1/C19H26N2O3/c1-21-16(11-20-19(21)22)14-5-6-17(23-2)18(10-14)24-15-8-12-3-4-13(7-12)9-15/h5-6,10,12-13,15-16H,3-4,7-9,11H2,1-2H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H26N2O3/c1-21-16(11-20-19(21)22)14-5-6-17(23-2)18(10-14)24-15-8-12-3-4-13(7-12)9-15/h5-6,10,12-13,15-16H,3-4,7-9,11H2,1-2H3,(H,20,22)/t12-,13+,15+,16-/m1/s1

AuxInfo 1/1/N:18,19,8,9,1,2,10,11,12,3,13,15,16,4,17,14,5,6,7,20,21,22,24,23/E:(3,4)(8,9)(12,13)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;;;s4s13;s8s10s11;s9s10s12;s11s12;;;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;-8.5447,.4949,0;-8.2653,1.4609,0;-6.9337,.4938,0;-6.7648,-.3954,0;-6.2903,1.2761,0;;-.3065,.9519,0;-7.7321,-.1208,0;-7.2577,1.5507,0;-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;-8.7958,.0625,0;-9.0045,.6913,0;-8.7591,1.5396,0;-8.248,1.9606,0;-6.4765,.6963,0;-6.6781,.064,0;-6.3595,-.6882,0;-6.9827,-.8454,0;-6.2389,1.7735,0;-5.7915,1.3114,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-7.9552,-.5683,0;-7.2108,2.0485,0;-5.767,-.1129,0;-.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 CHEMBL101505_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101505_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101505_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101505_s0.sdf

Formula	C₁₉H₂₆N₂O₃
MW	330.43
InChIKey	QPXNZQRARSHZCU-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	3
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	-96.58864
PM7_Total_Energy_ev	-3942.89291
PM7_Electronic_Energy_ev	-32700.00314
PM7_Dipole_Debye	5.95852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	347.69
PM7_COSMO_Volue_cubic_ang	414.96
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.876
PM7_Global_Hardness_ev	4.438
PM7_Global_Softness_ev	0.22532672374943669
PM7_Chemical_Potential_ev	-4.493
PM7_Electronigativity_ev	4.493
PM7_Back_Donation_Energy_ev	-1.1095
PM7_Electrophilicity_ev	2.274340806669671
OPENEYE_Name	(5~{S})-5-[3-[[(1~{R},5~{S})-3-bicyclo[3.2.1]octanyl]oxy]-4-methoxy-phenyl]-1-methyl-imidazolidin-2-one
SMILES	c1cc(c(cc1C2CNC(=O)N2C)OC3CC4CCC(C4)C3)OC
Canonical_SMILES	COc1ccc(cc1O[C@@H]1C[C@H]2CC[C@@H](C1)C2)[C@H]1CNC(=O)N1C
InChI	1/C19H26N2O3/c1-21-16(11-20-19(21)22)14-5-6-17(23-2)18(10-14)24-15-8-12-3-4-13(7-12)9-15/h5-6,10,12-13,15-16H,3-4,7-9,11H2,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H26N2O3/c1-21-16(11-20-19(21)22)14-5-6-17(23-2)18(10-14)24-15-8-12-3-4-13(7-12)9-15/h5-6,10,12-13,15-16H,3-4,7-9,11H2,1-2H3,(H,20,22)/t12-,13+,15+,16-/m1/s1
AuxInfo	1/1/N:18,19,8,9,1,2,10,11,12,3,13,15,16,4,17,14,5,6,7,20,21,22,24,23/E:(3,4)(8,9)(12,13)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;;;s4s13;s8s10s11;s9s10s12;s11s12;;;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;-8.5447,.4949,0;-8.2653,1.4609,0;-6.9337,.4938,0;-6.7648,-.3954,0;-6.2903,1.2761,0;;-.3065,.9519,0;-7.7321,-.1208,0;-7.2577,1.5507,0;-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;-8.7958,.0625,0;-9.0045,.6913,0;-8.7591,1.5396,0;-8.248,1.9606,0;-6.4765,.6963,0;-6.6781,.064,0;-6.3595,-.6882,0;-6.9827,-.8454,0;-6.2389,1.7735,0;-5.7915,1.3114,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-7.9552,-.5683,0;-7.2108,2.0485,0;-5.767,-.1129,0;-.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	CHEMBL101505_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101505_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101505_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101505_s0.sdf