CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105677_s0_p7 (5891)

Formula C₂₆H₃₃N₂O₆

MW 469.56

InChIKey MODBUKOBPMZQSG-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 2.83

logP 3.3407

PSA 70.9

MR 135.254

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.77851

PM7_Total_Energy_ev -5775.23732

PM7_Electronic_Energy_ev -50564.5938

PM7_Dipole_Debye 6.72828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.923

PM7_LUMO_Energy_ev -3.75

PM7_COSMO_Area_square_ang 488.14

PM7_COSMO_Volue_cubic_ang 558.53

PM7_Electron_Affinity_ev 3.75

PM7_Ionization_Energy_ev 10.923

PM7_Energy_Gap_ev 7.173

PM7_Global_Hardness_ev 3.5865

PM7_Global_Softness_ev 0.27882336539802033

PM7_Chemical_Potential_ev -7.3365

PM7_Electronigativity_ev 7.3365

PM7_Back_Donation_Energy_ev -0.896625

PM7_Electrophilicity_ev 7.503726787954831

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

SMILES c1cc(cc2c1OCO2)OC3CCC[NH+](C3)CCC(=O)N4Cc5cc(c(cc5CC4)OC)OC

Canonical_SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CC[N@@H+]1CCC[C@@H](C1)Oc1ccc2c(c1)OCO2

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

InChI_3D 1S/C26H32N2O6/c1-30-23-12-18-7-11-28(15-19(18)13-24(23)31-2)26(29)8-10-27-9-3-4-21(16-27)34-20-5-6-22-25(14-20)33-17-32-22/h5-6,12-14,21H,3-4,7-11,15-17H2,1-2H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:23,24,16,17,2,1,14,25,19,26,18,3,4,5,15,20,21,6,7,10,22,8,11,12,9,13,28,27,29,33,34,30,31,32/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;s16;s14;s16;;;s17s20;;;s13;s25;s13s15s18;s19s20s26;d13;s8s21;s9s21;s10s22;s11s23;s12s24;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:13.0449,-1.1866,0;12.1759,-.6804,0;.8707,-.4993,0;.8707,1.5185,0;11.2931,-2.1755,0;1.7371,0,0;1.7414,1.0089,0;13.0293,-2.1922,0;12.1523,-2.6873,0;11.3,-1.1749,0;;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;13.3526,-3.7894,0;8.9154,-1.5302,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;6.0802,.4875,0;3.4848,1.0014,0;7.591,-.3955,0;4.3588,2.4968,0;13.771,-2.8734,0;12.352,-3.6744,0;10.4381,-.6677,0;-.8653,-.5013,0;-.8675,1.5063,0;13.4803,-.9408,0;12.1792,-.1805,0;.8712,-.9993,0;.8707,2.0185,0;10.8576,-2.4211,0;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;13.8266,-3.9484,0;13.244,-4.2774,0;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;6.3325,.9192,0;5.8279,.0559,0;7.7664,.0727,0;

Duplicates CHEMBL105677_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105677_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105677_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105677_s0_p7.sdf

Formula	C₂₆H₃₃N₂O₆
MW	469.56
InChIKey	MODBUKOBPMZQSG-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	2.83
logP	3.3407
PSA	70.9
MR	135.254
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.77851
PM7_Total_Energy_ev	-5775.23732
PM7_Electronic_Energy_ev	-50564.5938
PM7_Dipole_Debye	6.72828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.923
PM7_LUMO_Energy_ev	-3.75
PM7_COSMO_Area_square_ang	488.14
PM7_COSMO_Volue_cubic_ang	558.53
PM7_Electron_Affinity_ev	3.75
PM7_Ionization_Energy_ev	10.923
PM7_Energy_Gap_ev	7.173
PM7_Global_Hardness_ev	3.5865
PM7_Global_Softness_ev	0.27882336539802033
PM7_Chemical_Potential_ev	-7.3365
PM7_Electronigativity_ev	7.3365
PM7_Back_Donation_Energy_ev	-0.896625
PM7_Electrophilicity_ev	7.503726787954831
OPENEYE_Name	3-[(1~{S},3~{S})-3-(1,3-benzodioxol-5-yloxy)piperidin-1-ium-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)propan-1-one
SMILES	c1cc(cc2c1OCO2)OC3CCC[NH+](C3)CCC(=O)N4Cc5cc(c(cc5CC4)OC)OC
Canonical_SMILES	COc1cc2CCN(Cc2cc1OC)C(=O)CC[N@@H+]1CCC[C@@H](C1)Oc1ccc2c(c1)OCO2
InChI	1/C26H32N2O6/c1-30-23-12-18-7-11-28(15-19(18)13-24(23)31-2)26(29)8-10-27-9-3-4-21(16-27)34-20-5-6-22-25(14-20)33-17-32-22/h5-6,12-14,21H,3-4,7-11,15-17H2,1-2H3/p+1/fC26H33N2O6/h27H/q+1
InChI_3D	1S/C26H32N2O6/c1-30-23-12-18-7-11-28(15-19(18)13-24(23)31-2)26(29)8-10-27-9-3-4-21(16-27)34-20-5-6-22-25(14-20)33-17-32-22/h5-6,12-14,21H,3-4,7-11,15-17H2,1-2H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:23,24,16,17,2,1,14,25,19,26,18,3,4,5,15,20,21,6,7,10,22,8,11,12,9,13,28,27,29,33,34,30,31,32/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;s16;s14;s16;;;s17s20;;;s13;s25;s13s15s18;s19s20s26;d13;s8s21;s9s21;s10s22;s11s23;s12s24;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:13.0449,-1.1866,0;12.1759,-.6804,0;.8707,-.4993,0;.8707,1.5185,0;11.2931,-2.1755,0;1.7371,0,0;1.7414,1.0089,0;13.0293,-2.1922,0;12.1523,-2.6873,0;11.3,-1.1749,0;;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;13.3526,-3.7894,0;8.9154,-1.5302,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;6.0802,.4875,0;3.4848,1.0014,0;7.591,-.3955,0;4.3588,2.4968,0;13.771,-2.8734,0;12.352,-3.6744,0;10.4381,-.6677,0;-.8653,-.5013,0;-.8675,1.5063,0;13.4803,-.9408,0;12.1792,-.1805,0;.8712,-.9993,0;.8707,2.0185,0;10.8576,-2.4211,0;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;13.8266,-3.9484,0;13.244,-4.2774,0;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;6.3325,.9192,0;5.8279,.0559,0;7.7664,.0727,0;
Duplicates	CHEMBL105677_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105677_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105677_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105677_s0_p7.sdf