CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105677_s0_p0 (5890)

Formula C₂₆H₃₂N₂O₆

MW 468.55

InChIKey MODBUKOBPMZQSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.1265

PSA 69.7

MR 134.291

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.40486

PM7_Total_Energy_ev -5767.93794

PM7_Electronic_Energy_ev -49866.2176

PM7_Dipole_Debye 4.52559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 488.23

PM7_COSMO_Volue_cubic_ang 553.98

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.347

PM7_Electronigativity_ev 4.347

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.2888092296511626

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

SMILES c1cc(cc2c1OCO2)OC3CCCN(C3)CCC(=O)N4Cc5cc(c(cc5CC4)OC)OC

Canonical_SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CCN1CCC[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

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/t21-/m0/s1

AuxInfo 1/0/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/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.6242,2.8918,0;10.6335,2.719,0;.8707,-.4993,0;.8707,1.5185,0;10.9216,1.0069,0;1.7371,0,0;1.7414,1.0089,0;12.2602,2.1127,0;11.9084,1.169,0;10.2822,1.7766,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;7.8119,-1.5294,0;8.6792,-1.0315,0;3.4805,-.0073,0;6.9441,-1.0222,0;7.8196,.4757,0;13.5365,1.0996,0;8.6874,-.0315,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;6.0802,.4875,0;3.4848,1.0014,0;6.9435,-.0171,0;4.3588,2.4968,0;13.2663,2.0696,0;12.6972,.5428,0;9.2963,1.6091,0;-.8653,-.5013,0;-.8675,1.5063,0;11.7988,3.3603,0;10.3139,3.1036,0;.8712,-.9993,0;.8707,2.0185,0;10.7468,.5384,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;8.132,-1.9136,0;7.4889,-1.9111,0;9.1721,-.9478,0;8.8481,-1.5021,0;3.9733,.077,0;3.6487,-.4782,0;6.7715,-1.4915,0;6.4518,-.9347,0;7.5018,.8617,0;8.1438,.8564,0;14.0015,1.2833,0;13.7678,.6563,0;9.1792,-.1219,0;-.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;

Duplicates CHEMBL105677_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105677_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105677_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105677_s0_p0.sdf

Formula	C₂₆H₃₂N₂O₆
MW	468.55
InChIKey	MODBUKOBPMZQSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.1265
PSA	69.7
MR	134.291
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.40486
PM7_Total_Energy_ev	-5767.93794
PM7_Electronic_Energy_ev	-49866.2176
PM7_Dipole_Debye	4.52559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	488.23
PM7_COSMO_Volue_cubic_ang	553.98
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.347
PM7_Electronigativity_ev	4.347
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.2888092296511626
OPENEYE_Name	3-[(1~{S},3~{S})-3-(1,3-benzodioxol-5-yloxy)-1-piperidyl]-1-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)propan-1-one
SMILES	c1cc(cc2c1OCO2)OC3CCCN(C3)CCC(=O)N4Cc5cc(c(cc5CC4)OC)OC
Canonical_SMILES	COc1cc2CCN(Cc2cc1OC)C(=O)CCN1CCC[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
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/t21-/m0/s1
AuxInfo	1/0/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/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.6242,2.8918,0;10.6335,2.719,0;.8707,-.4993,0;.8707,1.5185,0;10.9216,1.0069,0;1.7371,0,0;1.7414,1.0089,0;12.2602,2.1127,0;11.9084,1.169,0;10.2822,1.7766,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;7.8119,-1.5294,0;8.6792,-1.0315,0;3.4805,-.0073,0;6.9441,-1.0222,0;7.8196,.4757,0;13.5365,1.0996,0;8.6874,-.0315,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;6.0802,.4875,0;3.4848,1.0014,0;6.9435,-.0171,0;4.3588,2.4968,0;13.2663,2.0696,0;12.6972,.5428,0;9.2963,1.6091,0;-.8653,-.5013,0;-.8675,1.5063,0;11.7988,3.3603,0;10.3139,3.1036,0;.8712,-.9993,0;.8707,2.0185,0;10.7468,.5384,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;8.132,-1.9136,0;7.4889,-1.9111,0;9.1721,-.9478,0;8.8481,-1.5021,0;3.9733,.077,0;3.6487,-.4782,0;6.7715,-1.4915,0;6.4518,-.9347,0;7.5018,.8617,0;8.1438,.8564,0;14.0015,1.2833,0;13.7678,.6563,0;9.1792,-.1219,0;-.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;
Duplicates	CHEMBL105677_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105677_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105677_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105677_s0_p0.sdf