CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105110_s0_p7 (5311)

Formula C₂₈H₃₇N₂O₆

MW 497.61

InChIKey IDQRVBUTYJCFOY-AFXAXBOENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.9784

PSA 70.9

MR 144.868

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.52357

PM7_Total_Energy_ev -6075.27154

PM7_Electronic_Energy_ev -60450.99784

PM7_Dipole_Debye 15.76661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.918

PM7_LUMO_Energy_ev -3.492

PM7_COSMO_Area_square_ang 481.36

PM7_COSMO_Volue_cubic_ang 620.88

PM7_Electron_Affinity_ev 3.492

PM7_Ionization_Energy_ev 10.918

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -7.205

PM7_Electronigativity_ev 7.205

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 6.990577026663075

OPENEYE_Name 3-[(1~{S},3~{R})-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-1-ium-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)propan-1-one

SMILES c1cc(cc2c1OCO2)OCCC3CCC[NH+](C3)CCC(=O)N4Cc5cc(c(cc5CC4)OC)OC

Canonical_SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CC[N@@H+]1CCC[C@@H](C1)CCOc1ccc2c(c1)OCO2

InChI 1/C28H36N2O6/c1-32-25-14-21-7-12-30(18-22(21)15-26(25)33-2)28(31)8-11-29-10-3-4-20(17-29)9-13-34-23-5-6-24-27(16-23)36-19-35-24/h5-6,14-16,20H,3-4,7-13,17-19H2,1-2H3/p+1/fC28H37N2O6/h29H/q+1

InChI_3D 1S/C28H36N2O6/c1-32-25-14-21-7-12-30(18-22(21)15-26(25)33-2)28(31)8-11-29-10-3-4-20(17-29)9-13-34-23-5-6-24-27(16-23)36-19-35-24/h5-6,14-16,20H,3-4,7-13,17-19H2,1-2H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:23,24,16,17,2,1,14,25,26,19,27,18,28,3,4,5,20,15,21,22,6,7,10,8,11,12,9,13,30,29,31,34,35,36,32,33/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;s16;s14;s16;;;s17s20;;;s13;s22;s25;s26;s13s15s18;s19s20s27;d13;s8s21;s9s21;s11s23;s12s24;s10s28;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:14.7851,-.201,0;13.9161,.3052,0;.8707,-.4993,0;.8707,1.5185,0;13.0334,-1.1899,0;1.7371,0,0;1.7414,1.0089,0;14.7695,-1.2065,0;13.8925,-1.7016,0;13.0403,-.1892,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;7.2807,-2.1117,0;8.2648,-2.2897,0;3.4805,-.0073,0;6.9439,-1.1646,0;8.5785,-.5831,0;15.0929,-2.8037,0;8.9154,-1.5302,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;10.4381,-.6677,0;6.0802,.4875,0;11.3083,-.1749,0;3.4848,1.0014,0;7.591,-.3955,0;4.3588,2.4968,0;15.5112,-1.8877,0;14.0923,-2.6887,0;-.8653,-.5013,0;-.8675,1.5063,0;12.1784,.3179,0;15.2205,.0448,0;13.9195,.8052,0;.8712,-.9993,0;.8707,2.0185,0;12.5978,-1.4354,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;7.2781,-2.6117,0;6.7878,-2.1954,0;8.6957,-2.5432,0;8.0908,-2.7584,0;3.9733,.077,0;3.6487,-.4782,0;6.5095,-1.4123,0;6.6238,-.7805,0;8.5841,-.0832,0;9.0717,-.5009,0;15.5669,-2.9628,0;14.9842,-3.2918,0;9.2332,-1.9162,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;5.4691,1.4238,0;4.9645,.5605,0;10.1917,-.2327,0;10.6845,-1.1028,0;6.3325,.9192,0;5.8279,.0559,0;11.0619,.2601,0;11.5547,-.61,0;7.7664,.0727,0;

Duplicates CHEMBL105110_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105110_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105110_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105110_s0_p7.sdf

Formula	C₂₈H₃₇N₂O₆
MW	497.61
InChIKey	IDQRVBUTYJCFOY-AFXAXBOENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.9784
PSA	70.9
MR	144.868
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.52357
PM7_Total_Energy_ev	-6075.27154
PM7_Electronic_Energy_ev	-60450.99784
PM7_Dipole_Debye	15.76661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.918
PM7_LUMO_Energy_ev	-3.492
PM7_COSMO_Area_square_ang	481.36
PM7_COSMO_Volue_cubic_ang	620.88
PM7_Electron_Affinity_ev	3.492
PM7_Ionization_Energy_ev	10.918
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-7.205
PM7_Electronigativity_ev	7.205
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	6.990577026663075
OPENEYE_Name	3-[(1~{S},3~{R})-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperidin-1-ium-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)propan-1-one
SMILES	c1cc(cc2c1OCO2)OCCC3CCC[NH+](C3)CCC(=O)N4Cc5cc(c(cc5CC4)OC)OC
Canonical_SMILES	COc1cc2CCN(Cc2cc1OC)C(=O)CC[N@@H+]1CCC[C@@H](C1)CCOc1ccc2c(c1)OCO2
InChI	1/C28H36N2O6/c1-32-25-14-21-7-12-30(18-22(21)15-26(25)33-2)28(31)8-11-29-10-3-4-20(17-29)9-13-34-23-5-6-24-27(16-23)36-19-35-24/h5-6,14-16,20H,3-4,7-13,17-19H2,1-2H3/p+1/fC28H37N2O6/h29H/q+1
InChI_3D	1S/C28H36N2O6/c1-32-25-14-21-7-12-30(18-22(21)15-26(25)33-2)28(31)8-11-29-10-3-4-20(17-29)9-13-34-23-5-6-24-27(16-23)36-19-35-24/h5-6,14-16,20H,3-4,7-13,17-19H2,1-2H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:23,24,16,17,2,1,14,25,26,19,27,18,28,3,4,5,20,15,21,22,6,7,10,8,11,12,9,13,30,29,31,34,35,36,32,33/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;s16;s14;s16;;;s17s20;;;s13;s22;s25;s26;s13s15s18;s19s20s27;d13;s8s21;s9s21;s11s23;s12s24;s10s28;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:14.7851,-.201,0;13.9161,.3052,0;.8707,-.4993,0;.8707,1.5185,0;13.0334,-1.1899,0;1.7371,0,0;1.7414,1.0089,0;14.7695,-1.2065,0;13.8925,-1.7016,0;13.0403,-.1892,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;7.2807,-2.1117,0;8.2648,-2.2897,0;3.4805,-.0073,0;6.9439,-1.1646,0;8.5785,-.5831,0;15.0929,-2.8037,0;8.9154,-1.5302,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;10.4381,-.6677,0;6.0802,.4875,0;11.3083,-.1749,0;3.4848,1.0014,0;7.591,-.3955,0;4.3588,2.4968,0;15.5112,-1.8877,0;14.0923,-2.6887,0;-.8653,-.5013,0;-.8675,1.5063,0;12.1784,.3179,0;15.2205,.0448,0;13.9195,.8052,0;.8712,-.9993,0;.8707,2.0185,0;12.5978,-1.4354,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;7.2781,-2.6117,0;6.7878,-2.1954,0;8.6957,-2.5432,0;8.0908,-2.7584,0;3.9733,.077,0;3.6487,-.4782,0;6.5095,-1.4123,0;6.6238,-.7805,0;8.5841,-.0832,0;9.0717,-.5009,0;15.5669,-2.9628,0;14.9842,-3.2918,0;9.2332,-1.9162,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;5.4691,1.4238,0;4.9645,.5605,0;10.1917,-.2327,0;10.6845,-1.1028,0;6.3325,.9192,0;5.8279,.0559,0;11.0619,.2601,0;11.5547,-.61,0;7.7664,.0727,0;
Duplicates	CHEMBL105110_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105110_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105110_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105110_s0_p7.sdf