CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103216_s0_p0 (3321)

Formula C₂₇H₃₄N₂O₆

MW 482.58

InChIKey MMVPKDPPMUAQKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 4

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 3.21

logP 3.3741

PSA 69.7

MR 139.098

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.79399

PM7_Total_Energy_ev -5917.68039

PM7_Electronic_Energy_ev -58978.57018

PM7_Dipole_Debye 1.87545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 444.67

PM7_COSMO_Volue_cubic_ang 596.36

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.2075

PM7_Electronigativity_ev 4.2075

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.096276642984014

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

SMILES c1cc(cc2c1OCO2)OCCCN3CCCC(C3)C(=O)N4Cc5cc(c(cc5CC4)OC)OC

Canonical_SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]1CCCN(C1)CCCOc1ccc2c(c1)OCO2

InChI 1/C27H34N2O6/c1-31-24-13-19-8-11-29(17-21(19)14-25(24)32-2)27(30)20-5-3-9-28(16-20)10-4-12-33-22-6-7-23-26(15-22)35-18-34-23/h6-7,13-15,20H,3-5,8-12,16-18H2,1-2H3

InChI_3D 1S/C27H34N2O6/c1-31-24-13-19-8-11-29(17-21(19)14-25(24)32-2)27(30)20-5-3-9-28(16-20)10-4-12-33-22-6-7-23-26(15-22)35-18-34-23/h6-7,13-15,20H,3-5,8-12,16-18H2,1-2H3/t20-/m1/s1

AuxInfo 1/0/N:23,24,16,25,17,2,1,14,19,26,18,27,3,4,5,20,15,21,6,22,7,10,8,11,12,9,13,29,28,30,33,34,35,31,32/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;s16;s14;s16;;;s13s17s20;;;;s25;s25;s13s15s18;s19s20s26;d13;s8s21;s9s21;s11s23;s12s24;s10s27;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;/rC:6.321,6.855,0;6.966,6.0834,0;.8707,-.4993,0;.8707,1.5185,0;8.3047,7.189,0;1.7371,0,0;1.7414,1.0089,0;6.6777,7.7953,0;7.6708,7.9625,0;7.9578,6.2504,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;7.4909,.01,0;6.5045,-.1545,0;3.4805,-.0073,0;7.8407,.9524,0;6.2141,1.5561,0;6.917,9.4072,0;5.8643,.6137,0;-.8638,-1.5013,0;-.8705,2.5063,0;7.8999,3.6053,0;7.552,2.6678,0;8.2478,4.5428,0;3.4848,1.0014,0;7.204,1.7302,0;4.3588,2.4968,0;6.212,8.6881,0;7.8188,8.9587,0;-.8653,-.5013,0;-.8675,1.5063,0;8.5958,5.4803,0;5.8279,6.772,0;6.7927,5.6144,0;.8712,-.9993,0;.8707,2.0185,0;8.7978,7.2718,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;7.4868,-.49,0;7.9827,-.0804,0;6.0702,-.4022,0;6.6721,-.6256,0;3.9733,.077,0;3.6487,-.4782,0;8.2716,.6989,0;8.166,1.3321,0;6.2153,2.0561,0;5.7221,1.6451,0;6.5253,9.718,0;7.1852,9.8292,0;5.5413,.2321,0;-.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;8.3687,3.4313,0;7.4311,3.7792,0;7.0832,2.8417,0;8.0207,2.4938,0;8.7166,4.3688,0;7.7791,4.7168,0;

Duplicates CHEMBL103216_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103216_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103216_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103216_s0_p0.sdf

Formula	C₂₇H₃₄N₂O₆
MW	482.58
InChIKey	MMVPKDPPMUAQKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	4
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	3.21
logP	3.3741
PSA	69.7
MR	139.098
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.79399
PM7_Total_Energy_ev	-5917.68039
PM7_Electronic_Energy_ev	-58978.57018
PM7_Dipole_Debye	1.87545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	444.67
PM7_COSMO_Volue_cubic_ang	596.36
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.2075
PM7_Electronigativity_ev	4.2075
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.096276642984014
OPENEYE_Name	[(1~{R},3~{R})-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-3-piperidyl]-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)methanone
SMILES	c1cc(cc2c1OCO2)OCCCN3CCCC(C3)C(=O)N4Cc5cc(c(cc5CC4)OC)OC
Canonical_SMILES	COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]1CCCN(C1)CCCOc1ccc2c(c1)OCO2
InChI	1/C27H34N2O6/c1-31-24-13-19-8-11-29(17-21(19)14-25(24)32-2)27(30)20-5-3-9-28(16-20)10-4-12-33-22-6-7-23-26(15-22)35-18-34-23/h6-7,13-15,20H,3-5,8-12,16-18H2,1-2H3
InChI_3D	1S/C27H34N2O6/c1-31-24-13-19-8-11-29(17-21(19)14-25(24)32-2)27(30)20-5-3-9-28(16-20)10-4-12-33-22-6-7-23-26(15-22)35-18-34-23/h6-7,13-15,20H,3-5,8-12,16-18H2,1-2H3/t20-/m1/s1
AuxInfo	1/0/N:23,24,16,25,17,2,1,14,19,26,18,27,3,4,5,20,15,21,6,22,7,10,8,11,12,9,13,29,28,30,33,34,35,31,32/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;s16;s14;s16;;;s13s17s20;;;;s25;s25;s13s15s18;s19s20s26;d13;s8s21;s9s21;s11s23;s12s24;s10s27;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;/rC:6.321,6.855,0;6.966,6.0834,0;.8707,-.4993,0;.8707,1.5185,0;8.3047,7.189,0;1.7371,0,0;1.7414,1.0089,0;6.6777,7.7953,0;7.6708,7.9625,0;7.9578,6.2504,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;7.4909,.01,0;6.5045,-.1545,0;3.4805,-.0073,0;7.8407,.9524,0;6.2141,1.5561,0;6.917,9.4072,0;5.8643,.6137,0;-.8638,-1.5013,0;-.8705,2.5063,0;7.8999,3.6053,0;7.552,2.6678,0;8.2478,4.5428,0;3.4848,1.0014,0;7.204,1.7302,0;4.3588,2.4968,0;6.212,8.6881,0;7.8188,8.9587,0;-.8653,-.5013,0;-.8675,1.5063,0;8.5958,5.4803,0;5.8279,6.772,0;6.7927,5.6144,0;.8712,-.9993,0;.8707,2.0185,0;8.7978,7.2718,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;7.4868,-.49,0;7.9827,-.0804,0;6.0702,-.4022,0;6.6721,-.6256,0;3.9733,.077,0;3.6487,-.4782,0;8.2716,.6989,0;8.166,1.3321,0;6.2153,2.0561,0;5.7221,1.6451,0;6.5253,9.718,0;7.1852,9.8292,0;5.5413,.2321,0;-.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;8.3687,3.4313,0;7.4311,3.7792,0;7.0832,2.8417,0;8.0207,2.4938,0;8.7166,4.3688,0;7.7791,4.7168,0;
Duplicates	CHEMBL103216_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103216_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103216_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103216_s0_p0.sdf