CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102964_s0_p7 (3074)

Formula C₂₆H₃₃N₂O₆

MW 469.56

InChIKey NHHCBWWHZWJCEY-BCPQRUMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

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 2.96

logP 3.1982

PSA 70.9

MR 135.254

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.29607

PM7_Total_Energy_ev -5775.20822

PM7_Electronic_Energy_ev -50123.62801

PM7_Dipole_Debye 6.36967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.457

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 488.69

PM7_COSMO_Volue_cubic_ang 560.77

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 10.457

PM7_Energy_Gap_ev 6.723

PM7_Global_Hardness_ev 3.3615

PM7_Global_Softness_ev 0.29748624126134166

PM7_Chemical_Potential_ev -7.0955

PM7_Electronigativity_ev 7.0955

PM7_Back_Donation_Energy_ev -0.840375

PM7_Electrophilicity_ev 7.4886390376320096

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

SMILES c1cc(cc2c1OCO2)OCC3CCC[NH+](C3)CC(=O)N4Cc5cc(c(cc5CC4)OC)OC

Canonical_SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C[N@@H+]1CCC[C@@H](C1)COc1ccc2c(c1)OCO2

InChI 1/C26H32N2O6/c1-30-23-10-19-7-9-28(14-20(19)11-24(23)31-2)26(29)15-27-8-3-4-18(13-27)16-32-21-5-6-22-25(12-21)34-17-33-22/h5-6,10-12,18H,3-4,7-9,13-17H2,1-2H3/p+1/fC26H33N2O6/h27H/q+1

InChI_3D 1S/C26H32N2O6/c1-30-23-10-19-7-9-28(14-20(19)11-24(23)31-2)26(29)15-27-8-3-4-18(13-27)16-32-21-5-6-22-25(12-21)34-17-33-22/h5-6,10-12,18H,3-4,7-9,13-17H2,1-2H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:23,24,16,17,2,1,14,19,18,3,4,5,20,15,25,26,21,22,6,7,10,8,11,12,9,13,28,27,29,32,33,34,30,31/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;s16;s14;s16;;;s17s20;;;s13;s22;s13s15s18;s19s20s25;d13;s8s21;s9s21;s11s23;s12s24;s10s26;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;s28;/rC:13.0516,-.1892,0;12.1826,.317,0;.8707,-.4993,0;.8707,1.5185,0;11.2999,-1.1781,0;1.7371,0,0;1.7414,1.0089,0;13.0361,-1.1947,0;12.1591,-1.6898,0;11.3068,-.1775,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;6.4174,-1.6071,0;7.4015,-1.785,0;3.4805,-.0073,0;6.0805,-.66,0;7.7152,-.0785,0;13.3594,-2.7919,0;8.0521,-1.0256,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;9.5748,-.1631,0;3.4848,1.0014,0;6.7277,.1091,0;4.3588,2.4968,0;13.7778,-1.8759,0;12.3588,-2.6769,0;-.8653,-.5013,0;-.8675,1.5063,0;10.4449,.3297,0;13.4871,.0566,0;12.186,.817,0;.8712,-.9993,0;.8707,2.0185,0;10.8644,-1.4237,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;6.4147,-2.107,0;5.9245,-1.6908,0;7.8324,-2.0386,0;7.2275,-2.2538,0;3.9733,.077,0;3.6487,-.4782,0;5.6462,-.9077,0;5.7604,-.2759,0;7.7208,.4215,0;8.2084,.0037,0;13.8334,-2.951,0;13.2507,-3.28,0;8.3699,-1.4115,0;-.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;9.3284,.2719,0;9.8212,-.5982,0;6.903,.5773,0;

Duplicates CHEMBL102964_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102964_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102964_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102964_s0_p7.sdf

Formula	C₂₆H₃₃N₂O₆
MW	469.56
InChIKey	NHHCBWWHZWJCEY-BCPQRUMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
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	2.96
logP	3.1982
PSA	70.9
MR	135.254
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.29607
PM7_Total_Energy_ev	-5775.20822
PM7_Electronic_Energy_ev	-50123.62801
PM7_Dipole_Debye	6.36967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.457
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	488.69
PM7_COSMO_Volue_cubic_ang	560.77
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	10.457
PM7_Energy_Gap_ev	6.723
PM7_Global_Hardness_ev	3.3615
PM7_Global_Softness_ev	0.29748624126134166
PM7_Chemical_Potential_ev	-7.0955
PM7_Electronigativity_ev	7.0955
PM7_Back_Donation_Energy_ev	-0.840375
PM7_Electrophilicity_ev	7.4886390376320096
OPENEYE_Name	2-[(1~{R},3~{S})-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-1-ium-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethanone
SMILES	c1cc(cc2c1OCO2)OCC3CCC[NH+](C3)CC(=O)N4Cc5cc(c(cc5CC4)OC)OC
Canonical_SMILES	COc1cc2CCN(Cc2cc1OC)C(=O)C[N@@H+]1CCC[C@@H](C1)COc1ccc2c(c1)OCO2
InChI	1/C26H32N2O6/c1-30-23-10-19-7-9-28(14-20(19)11-24(23)31-2)26(29)15-27-8-3-4-18(13-27)16-32-21-5-6-22-25(12-21)34-17-33-22/h5-6,10-12,18H,3-4,7-9,13-17H2,1-2H3/p+1/fC26H33N2O6/h27H/q+1
InChI_3D	1S/C26H32N2O6/c1-30-23-10-19-7-9-28(14-20(19)11-24(23)31-2)26(29)15-27-8-3-4-18(13-27)16-32-21-5-6-22-25(12-21)34-17-33-22/h5-6,10-12,18H,3-4,7-9,13-17H2,1-2H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:23,24,16,17,2,1,14,19,18,3,4,5,20,15,25,26,21,22,6,7,10,8,11,12,9,13,28,27,29,32,33,34,30,31/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;s16;s14;s16;;;s17s20;;;s13;s22;s13s15s18;s19s20s25;d13;s8s21;s9s21;s11s23;s12s24;s10s26;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;s28;/rC:13.0516,-.1892,0;12.1826,.317,0;.8707,-.4993,0;.8707,1.5185,0;11.2999,-1.1781,0;1.7371,0,0;1.7414,1.0089,0;13.0361,-1.1947,0;12.1591,-1.6898,0;11.3068,-.1775,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;6.4174,-1.6071,0;7.4015,-1.785,0;3.4805,-.0073,0;6.0805,-.66,0;7.7152,-.0785,0;13.3594,-2.7919,0;8.0521,-1.0256,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;9.5748,-.1631,0;3.4848,1.0014,0;6.7277,.1091,0;4.3588,2.4968,0;13.7778,-1.8759,0;12.3588,-2.6769,0;-.8653,-.5013,0;-.8675,1.5063,0;10.4449,.3297,0;13.4871,.0566,0;12.186,.817,0;.8712,-.9993,0;.8707,2.0185,0;10.8644,-1.4237,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;6.4147,-2.107,0;5.9245,-1.6908,0;7.8324,-2.0386,0;7.2275,-2.2538,0;3.9733,.077,0;3.6487,-.4782,0;5.6462,-.9077,0;5.7604,-.2759,0;7.7208,.4215,0;8.2084,.0037,0;13.8334,-2.951,0;13.2507,-3.28,0;8.3699,-1.4115,0;-.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;9.3284,.2719,0;9.8212,-.5982,0;6.903,.5773,0;
Duplicates	CHEMBL102964_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102964_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102964_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102964_s0_p7.sdf