CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102653_p7 (2793)

Formula C₂₇H₃₅N₂O₆

MW 483.58

InChIKey YORLCQGNUISRIP-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 2

Chiral_Centers 0

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 3.04

logP 3.5883

PSA 70.9

MR 140.061

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.15143

PM7_Total_Energy_ev -5925.23285

PM7_Electronic_Energy_ev -51813.96337

PM7_Dipole_Debye 7.6837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.447

PM7_LUMO_Energy_ev -3.644

PM7_COSMO_Area_square_ang 509.17

PM7_COSMO_Volue_cubic_ang 582.24

PM7_Electron_Affinity_ev 3.644

PM7_Ionization_Energy_ev 10.447

PM7_Energy_Gap_ev 6.803

PM7_Global_Hardness_ev 3.4015

PM7_Global_Softness_ev 0.29398794649419374

PM7_Chemical_Potential_ev -7.0455

PM7_Electronigativity_ev 7.0455

PM7_Back_Donation_Energy_ev -0.850375

PM7_Electrophilicity_ev 7.296644164339262

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

SMILES c1cc(cc2c1OCO2)OCC3CC[NH+](CC3)CCC(=O)N4Cc5cc(c(cc5CC4)OC)OC

Canonical_SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CC[N@@H+]1CC[C@H](CC1)COc1ccc2c(c1)OCO2

InChI 1/C27H34N2O6/c1-31-24-13-20-7-12-29(16-21(20)14-25(24)32-2)27(30)8-11-28-9-5-19(6-10-28)17-33-22-3-4-23-26(15-22)35-18-34-23/h3-4,13-15,19H,5-12,16-18H2,1-2H3/p+1/fC27H35N2O6/h28H/q+1

InChI_3D 1S/C27H34N2O6/c1-31-24-13-20-7-12-29(16-21(20)14-25(24)32-2)27(30)8-11-28-9-5-19(6-10-28)17-33-22-3-4-23-26(15-22)35-18-34-23/h3-4,13-15,19H,5-12,16-18H2,1-2H3/p+1

AuxInfo 1/1/N:23,24,2,1,16,17,14,25,19,20,27,18,3,4,5,15,26,21,22,6,7,10,8,11,12,9,13,29,28,30,33,34,35,31,32/E:(5,6)(9,10)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;;s14;s16;s17;;s16s17;;;s13;s22;s25;s13s15s18;s19s20s27;d13;s8s21;s9s21;s11s23;s12s24;s10s26;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:11.4889,-6.2012,0;11.4928,-5.1956,0;.8707,-.4993,0;.8707,1.5185,0;9.7566,-5.1786,0;1.7371,0,0;1.7414,1.0089,0;10.6103,-6.6905,0;9.743,-6.1786,0;10.6267,-4.6843,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;7.2807,-2.1117,0;8.9154,-1.5302,0;3.4805,-.0073,0;6.9439,-1.1646,0;8.5785,-.5831,0;9.3888,-7.7691,0;8.2648,-2.2897,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;9.7731,-3.1772,0;6.0802,.4875,0;3.4848,1.0014,0;7.591,-.3955,0;4.3588,2.4968,0;10.3912,-7.6734,0;8.9881,-6.8451,0;-.8653,-.5013,0;-.8675,1.5063,0;10.6349,-3.6843,0;11.9195,-6.4554,0;11.9275,-4.9485,0;.8712,-.9993,0;.8707,2.0185,0;9.3262,-4.9242,0;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;9.3505,-1.2838,0;9.2332,-1.9162,0;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;9.488,-8.2592,0;8.9118,-7.919,0;8.0908,-2.7584,0;-.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;10.0266,-2.7462,0;9.5195,-3.6081,0;6.3325,.9192,0;5.8279,.0559,0;7.7664,.0727,0;

Duplicates CHEMBL102653_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102653_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102653_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102653_p7.sdf

Formula	C₂₇H₃₅N₂O₆
MW	483.58
InChIKey	YORLCQGNUISRIP-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	2
Chiral_Centers	0
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	3.04
logP	3.5883
PSA	70.9
MR	140.061
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.15143
PM7_Total_Energy_ev	-5925.23285
PM7_Electronic_Energy_ev	-51813.96337
PM7_Dipole_Debye	7.6837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.447
PM7_LUMO_Energy_ev	-3.644
PM7_COSMO_Area_square_ang	509.17
PM7_COSMO_Volue_cubic_ang	582.24
PM7_Electron_Affinity_ev	3.644
PM7_Ionization_Energy_ev	10.447
PM7_Energy_Gap_ev	6.803
PM7_Global_Hardness_ev	3.4015
PM7_Global_Softness_ev	0.29398794649419374
PM7_Chemical_Potential_ev	-7.0455
PM7_Electronigativity_ev	7.0455
PM7_Back_Donation_Energy_ev	-0.850375
PM7_Electrophilicity_ev	7.296644164339262
OPENEYE_Name	3-[4-(1,3-benzodioxol-5-yloxymethyl)piperidin-1-ium-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)propan-1-one
SMILES	c1cc(cc2c1OCO2)OCC3CC[NH+](CC3)CCC(=O)N4Cc5cc(c(cc5CC4)OC)OC
Canonical_SMILES	COc1cc2CCN(Cc2cc1OC)C(=O)CC[N@@H+]1CC[C@H](CC1)COc1ccc2c(c1)OCO2
InChI	1/C27H34N2O6/c1-31-24-13-20-7-12-29(16-21(20)14-25(24)32-2)27(30)8-11-28-9-5-19(6-10-28)17-33-22-3-4-23-26(15-22)35-18-34-23/h3-4,13-15,19H,5-12,16-18H2,1-2H3/p+1/fC27H35N2O6/h28H/q+1
InChI_3D	1S/C27H34N2O6/c1-31-24-13-20-7-12-29(16-21(20)14-25(24)32-2)27(30)8-11-28-9-5-19(6-10-28)17-33-22-3-4-23-26(15-22)35-18-34-23/h3-4,13-15,19H,5-12,16-18H2,1-2H3/p+1
AuxInfo	1/1/N:23,24,2,1,16,17,14,25,19,20,27,18,3,4,5,15,26,21,22,6,7,10,8,11,12,9,13,29,28,30,33,34,35,31,32/E:(5,6)(9,10)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;;s14;s16;s17;;s16s17;;;s13;s22;s25;s13s15s18;s19s20s27;d13;s8s21;s9s21;s11s23;s12s24;s10s26;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:11.4889,-6.2012,0;11.4928,-5.1956,0;.8707,-.4993,0;.8707,1.5185,0;9.7566,-5.1786,0;1.7371,0,0;1.7414,1.0089,0;10.6103,-6.6905,0;9.743,-6.1786,0;10.6267,-4.6843,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;7.2807,-2.1117,0;8.9154,-1.5302,0;3.4805,-.0073,0;6.9439,-1.1646,0;8.5785,-.5831,0;9.3888,-7.7691,0;8.2648,-2.2897,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;9.7731,-3.1772,0;6.0802,.4875,0;3.4848,1.0014,0;7.591,-.3955,0;4.3588,2.4968,0;10.3912,-7.6734,0;8.9881,-6.8451,0;-.8653,-.5013,0;-.8675,1.5063,0;10.6349,-3.6843,0;11.9195,-6.4554,0;11.9275,-4.9485,0;.8712,-.9993,0;.8707,2.0185,0;9.3262,-4.9242,0;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;9.3505,-1.2838,0;9.2332,-1.9162,0;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;9.488,-8.2592,0;8.9118,-7.919,0;8.0908,-2.7584,0;-.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;10.0266,-2.7462,0;9.5195,-3.6081,0;6.3325,.9192,0;5.8279,.0559,0;7.7664,.0727,0;
Duplicates	CHEMBL102653_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102653_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102653_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102653_p7.sdf