CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103216_s0_p7 (3322)

Formula C₂₇H₃₅N₂O₆

MW 483.58

InChIKey MMVPKDPPMUAQKB-WVQCZJRRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 4

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 3.21

logP 3.5883

PSA 70.9

MR 140.061

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.37035

PM7_Total_Energy_ev -5925.02565

PM7_Electronic_Energy_ev -58696.40694

PM7_Dipole_Debye 13.15966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.743

PM7_LUMO_Energy_ev -3.752

PM7_COSMO_Area_square_ang 451.7

PM7_COSMO_Volue_cubic_ang 594.82

PM7_Electron_Affinity_ev 3.752

PM7_Ionization_Energy_ev 10.743

PM7_Energy_Gap_ev 6.991

PM7_Global_Hardness_ev 3.4955

PM7_Global_Softness_ev 0.286082105564297

PM7_Chemical_Potential_ev -7.2475

PM7_Electronigativity_ev 7.2475

PM7_Back_Donation_Energy_ev -0.873875

PM7_Electrophilicity_ev 7.513410992704906

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

SMILES c1cc(cc2c1OCO2)OCCC[NH+]3CCCC(C3)C(=O)N4Cc5cc(c(cc5CC4)OC)OC

Canonical_SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]1CCC[N@@H+](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/p+1/fC27H35N2O6/h28H/q+1

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/p+1/t20-/m1/s1

AuxInfo 1/1/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/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:12.2327,6.5736,0;12.2199,5.568,0;.8707,-.4993,0;.8707,1.5185,0;10.4837,5.5798,0;1.7371,0,0;1.7414,1.0089,0;11.3622,7.0774,0;10.4866,6.5798,0;11.3454,5.0711,0;;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;10.1587,8.176,0;5.8643,.6137,0;-.8638,-1.5013,0;-.8705,2.5063,0;9.5969,3.0855,0;8.7268,2.5927,0;10.467,3.5783,0;3.4848,1.0014,0;7.204,1.7302,0;4.3588,2.4968,0;11.1594,8.0638,0;9.7428,7.2588,0;-.8653,-.5013,0;-.8675,1.5063,0;11.3371,4.0711,0;12.6674,6.8206,0;12.6504,5.3138,0;.8712,-.9993,0;.8707,2.0185,0;10.0491,5.3325,0;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;10.2661,8.6644,0;9.6843,8.3338,0;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;9.8433,2.6504,0;9.3505,3.5206,0;8.4803,3.0277,0;8.9732,2.1576,0;10.7134,3.1433,0;10.2206,4.0134,0;7.0351,2.2008,0;

Duplicates CHEMBL103216_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103216_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103216_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103216_s0_p7.sdf

Formula	C₂₇H₃₅N₂O₆
MW	483.58
InChIKey	MMVPKDPPMUAQKB-WVQCZJRRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	4
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	3.21
logP	3.5883
PSA	70.9
MR	140.061
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.37035
PM7_Total_Energy_ev	-5925.02565
PM7_Electronic_Energy_ev	-58696.40694
PM7_Dipole_Debye	13.15966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.743
PM7_LUMO_Energy_ev	-3.752
PM7_COSMO_Area_square_ang	451.7
PM7_COSMO_Volue_cubic_ang	594.82
PM7_Electron_Affinity_ev	3.752
PM7_Ionization_Energy_ev	10.743
PM7_Energy_Gap_ev	6.991
PM7_Global_Hardness_ev	3.4955
PM7_Global_Softness_ev	0.286082105564297
PM7_Chemical_Potential_ev	-7.2475
PM7_Electronigativity_ev	7.2475
PM7_Back_Donation_Energy_ev	-0.873875
PM7_Electrophilicity_ev	7.513410992704906
OPENEYE_Name	[(1~{R},3~{R})-1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-1-ium-3-yl]-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)methanone
SMILES	c1cc(cc2c1OCO2)OCCC[NH+]3CCCC(C3)C(=O)N4Cc5cc(c(cc5CC4)OC)OC
Canonical_SMILES	COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H]1CCC[N@@H+](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/p+1/fC27H35N2O6/h28H/q+1
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/p+1/t20-/m1/s1
AuxInfo	1/1/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/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:12.2327,6.5736,0;12.2199,5.568,0;.8707,-.4993,0;.8707,1.5185,0;10.4837,5.5798,0;1.7371,0,0;1.7414,1.0089,0;11.3622,7.0774,0;10.4866,6.5798,0;11.3454,5.0711,0;;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;10.1587,8.176,0;5.8643,.6137,0;-.8638,-1.5013,0;-.8705,2.5063,0;9.5969,3.0855,0;8.7268,2.5927,0;10.467,3.5783,0;3.4848,1.0014,0;7.204,1.7302,0;4.3588,2.4968,0;11.1594,8.0638,0;9.7428,7.2588,0;-.8653,-.5013,0;-.8675,1.5063,0;11.3371,4.0711,0;12.6674,6.8206,0;12.6504,5.3138,0;.8712,-.9993,0;.8707,2.0185,0;10.0491,5.3325,0;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;10.2661,8.6644,0;9.6843,8.3338,0;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;9.8433,2.6504,0;9.3505,3.5206,0;8.4803,3.0277,0;8.9732,2.1576,0;10.7134,3.1433,0;10.2206,4.0134,0;7.0351,2.2008,0;
Duplicates	CHEMBL103216_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103216_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103216_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103216_s0_p7.sdf