CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105110_s0_p0 (5310)

Formula C₂₈H₃₆N₂O₆

MW 496.6

InChIKey IDQRVBUTYJCFOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 3

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 3.54

logP 3.7642

PSA 69.7

MR 143.905

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.23888

PM7_Total_Energy_ev -6067.71257

PM7_Electronic_Energy_ev -59859.73285

PM7_Dipole_Debye 3.47507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 476.77

PM7_COSMO_Volue_cubic_ang 618.01

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -4.45

PM7_Electronigativity_ev 4.45

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 2.343491124260355

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

SMILES c1cc(cc2c1OCO2)OCCC3CCCN(C3)CCC(=O)N4Cc5cc(c(cc5CC4)OC)OC

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

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/t20-/m1/s1

AuxInfo 1/0/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/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:12.3201,4.7668,0;11.3293,4.5941,0;.8707,-.4993,0;.8707,1.5185,0;11.6175,2.8819,0;1.7371,0,0;1.7414,1.0089,0;12.956,3.9878,0;12.6043,3.0441,0;10.9781,3.6516,0;;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;14.2324,2.9746,0;8.6874,-.0315,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;9.2963,1.6091,0;6.0802,.4875,0;9.6442,2.5466,0;3.4848,1.0014,0;6.9435,-.0171,0;4.3588,2.4968,0;13.9621,3.9447,0;13.3931,2.4179,0;-.8653,-.5013,0;-.8675,1.5063,0;9.9922,3.4842,0;12.4947,5.2353,0;11.0098,4.9786,0;.8712,-.9993,0;.8707,2.0185,0;11.4426,2.4135,0;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;14.6974,3.1584,0;14.4637,2.5313,0;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;8.8276,1.7831,0;9.7651,1.4351,0;6.3325,.9192,0;5.8279,.0559,0;9.1755,2.7206,0;10.113,2.3727,0;

Duplicates CHEMBL105110_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105110_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105110_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105110_s0_p0.sdf

Formula	C₂₈H₃₆N₂O₆
MW	496.6
InChIKey	IDQRVBUTYJCFOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	3
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	3.54
logP	3.7642
PSA	69.7
MR	143.905
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.23888
PM7_Total_Energy_ev	-6067.71257
PM7_Electronic_Energy_ev	-59859.73285
PM7_Dipole_Debye	3.47507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	476.77
PM7_COSMO_Volue_cubic_ang	618.01
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-4.45
PM7_Electronigativity_ev	4.45
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	2.343491124260355
OPENEYE_Name	3-[(1~{S},3~{R})-3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-piperidyl]-1-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)propan-1-one
SMILES	c1cc(cc2c1OCO2)OCCC3CCCN(C3)CCC(=O)N4Cc5cc(c(cc5CC4)OC)OC
Canonical_SMILES	COc1cc2CCN(Cc2cc1OC)C(=O)CCN1CCC[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
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/t20-/m1/s1
AuxInfo	1/0/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/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:12.3201,4.7668,0;11.3293,4.5941,0;.8707,-.4993,0;.8707,1.5185,0;11.6175,2.8819,0;1.7371,0,0;1.7414,1.0089,0;12.956,3.9878,0;12.6043,3.0441,0;10.9781,3.6516,0;;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;14.2324,2.9746,0;8.6874,-.0315,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;9.2963,1.6091,0;6.0802,.4875,0;9.6442,2.5466,0;3.4848,1.0014,0;6.9435,-.0171,0;4.3588,2.4968,0;13.9621,3.9447,0;13.3931,2.4179,0;-.8653,-.5013,0;-.8675,1.5063,0;9.9922,3.4842,0;12.4947,5.2353,0;11.0098,4.9786,0;.8712,-.9993,0;.8707,2.0185,0;11.4426,2.4135,0;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;14.6974,3.1584,0;14.4637,2.5313,0;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;8.8276,1.7831,0;9.7651,1.4351,0;6.3325,.9192,0;5.8279,.0559,0;9.1755,2.7206,0;10.113,2.3727,0;
Duplicates	CHEMBL105110_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105110_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105110_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105110_s0_p0.sdf