CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102681_p7 (2816)

Formula C₂₉H₃₉N₂O₆

MW 511.64

InChIKey YBIOCLXOCIWLMA-LRVGSWNXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 4.03

logP 4.3685

PSA 70.9

MR 149.675

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.38689

PM7_Total_Energy_ev -6225.16941

PM7_Electronic_Energy_ev -55056.45038

PM7_Dipole_Debye 5.11472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.993

PM7_LUMO_Energy_ev -3.627

PM7_COSMO_Area_square_ang 548.5

PM7_COSMO_Volue_cubic_ang 623.26

PM7_Electron_Affinity_ev 3.627

PM7_Ionization_Energy_ev 9.993

PM7_Energy_Gap_ev 6.366

PM7_Global_Hardness_ev 3.183

PM7_Global_Softness_ev 0.3141690229343387

PM7_Chemical_Potential_ev -6.81

PM7_Electronigativity_ev 6.81

PM7_Back_Donation_Energy_ev -0.79575

PM7_Electrophilicity_ev 7.284967012252592

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

SMILES c1cc(cc2c1OCO2)OCCCC3CC[NH+](CC3)CCC(=O)N4Cc5cc(c(cc5CC4)OC)OC

Canonical_SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CC[N@@H+]1CC[C@H](CC1)CCCOc1ccc2c(c1)OCO2

InChI 1/C29H38N2O6/c1-33-26-16-22-9-14-31(19-23(22)17-27(26)34-2)29(32)10-13-30-11-7-21(8-12-30)4-3-15-35-24-5-6-25-28(18-24)37-20-36-25/h5-6,16-18,21H,3-4,7-15,19-20H2,1-2H3/p+1/fC29H39N2O6/h30H/q+1

InChI_3D 1S/C29H38N2O6/c1-33-26-16-22-9-14-31(19-23(22)17-27(26)34-2)29(32)10-13-30-11-7-21(8-12-30)4-3-15-35-24-5-6-25-28(18-24)37-20-36-25/h5-6,16-18,21H,3-4,7-15,19-20H2,1-2H3/p+1

AuxInfo 1/1/N:23,24,27,26,2,1,16,17,14,25,19,20,28,18,29,3,4,5,15,21,22,6,7,10,8,11,12,9,13,31,30,32,35,36,37,33,34/E:(7,8)(11,12)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;;s14;s16;s17;;s16s17;;;s13;s22;s26;s25;s27;s13s15s18;s19s20s28;d13;s8s21;s9s21;s11s23;s12s24;s10s29;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;s29;s29;s31;/rC:13.2127,-7.2155,0;13.2165,-6.2099,0;.8707,-.4993,0;.8707,1.5185,0;11.4804,-6.1929,0;1.7371,0,0;1.7414,1.0089,0;12.334,-7.7048,0;11.4668,-7.1928,0;12.3504,-5.6986,0;;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;11.1125,-8.7834,0;8.2648,-2.2897,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;9.7731,-3.1772,0;10.6349,-3.6843,0;6.0802,.4875,0;11.4968,-4.1914,0;3.4848,1.0014,0;7.591,-.3955,0;4.3588,2.4968,0;12.1149,-8.6877,0;10.7118,-7.8594,0;-.8653,-.5013,0;-.8675,1.5063,0;12.3587,-4.6986,0;13.6432,-7.4697,0;13.6512,-5.9628,0;.8712,-.9993,0;.8707,2.0185,0;11.0499,-5.9385,0;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;11.2118,-9.2735,0;10.6355,-8.9333,0;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;10.8885,-3.2534,0;10.3814,-4.1152,0;6.3325,.9192,0;5.8279,.0559,0;11.7504,-3.7605,0;11.2432,-4.6224,0;7.7664,.0727,0;

Duplicates CHEMBL102681_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102681_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102681_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102681_p7.sdf

Formula	C₂₉H₃₉N₂O₆
MW	511.64
InChIKey	YBIOCLXOCIWLMA-LRVGSWNXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	4.03
logP	4.3685
PSA	70.9
MR	149.675
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.38689
PM7_Total_Energy_ev	-6225.16941
PM7_Electronic_Energy_ev	-55056.45038
PM7_Dipole_Debye	5.11472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.993
PM7_LUMO_Energy_ev	-3.627
PM7_COSMO_Area_square_ang	548.5
PM7_COSMO_Volue_cubic_ang	623.26
PM7_Electron_Affinity_ev	3.627
PM7_Ionization_Energy_ev	9.993
PM7_Energy_Gap_ev	6.366
PM7_Global_Hardness_ev	3.183
PM7_Global_Softness_ev	0.3141690229343387
PM7_Chemical_Potential_ev	-6.81
PM7_Electronigativity_ev	6.81
PM7_Back_Donation_Energy_ev	-0.79575
PM7_Electrophilicity_ev	7.284967012252592
OPENEYE_Name	3-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-1-ium-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)propan-1-one
SMILES	c1cc(cc2c1OCO2)OCCCC3CC[NH+](CC3)CCC(=O)N4Cc5cc(c(cc5CC4)OC)OC
Canonical_SMILES	COc1cc2CCN(Cc2cc1OC)C(=O)CC[N@@H+]1CC[C@H](CC1)CCCOc1ccc2c(c1)OCO2
InChI	1/C29H38N2O6/c1-33-26-16-22-9-14-31(19-23(22)17-27(26)34-2)29(32)10-13-30-11-7-21(8-12-30)4-3-15-35-24-5-6-25-28(18-24)37-20-36-25/h5-6,16-18,21H,3-4,7-15,19-20H2,1-2H3/p+1/fC29H39N2O6/h30H/q+1
InChI_3D	1S/C29H38N2O6/c1-33-26-16-22-9-14-31(19-23(22)17-27(26)34-2)29(32)10-13-30-11-7-21(8-12-30)4-3-15-35-24-5-6-25-28(18-24)37-20-36-25/h5-6,16-18,21H,3-4,7-15,19-20H2,1-2H3/p+1
AuxInfo	1/1/N:23,24,27,26,2,1,16,17,14,25,19,20,28,18,29,3,4,5,15,21,22,6,7,10,8,11,12,9,13,31,30,32,35,36,37,33,34/E:(7,8)(11,12)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;;s14;s16;s17;;s16s17;;;s13;s22;s26;s25;s27;s13s15s18;s19s20s28;d13;s8s21;s9s21;s11s23;s12s24;s10s29;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;s29;s29;s31;/rC:13.2127,-7.2155,0;13.2165,-6.2099,0;.8707,-.4993,0;.8707,1.5185,0;11.4804,-6.1929,0;1.7371,0,0;1.7414,1.0089,0;12.334,-7.7048,0;11.4668,-7.1928,0;12.3504,-5.6986,0;;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;11.1125,-8.7834,0;8.2648,-2.2897,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;9.7731,-3.1772,0;10.6349,-3.6843,0;6.0802,.4875,0;11.4968,-4.1914,0;3.4848,1.0014,0;7.591,-.3955,0;4.3588,2.4968,0;12.1149,-8.6877,0;10.7118,-7.8594,0;-.8653,-.5013,0;-.8675,1.5063,0;12.3587,-4.6986,0;13.6432,-7.4697,0;13.6512,-5.9628,0;.8712,-.9993,0;.8707,2.0185,0;11.0499,-5.9385,0;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;11.2118,-9.2735,0;10.6355,-8.9333,0;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;10.8885,-3.2534,0;10.3814,-4.1152,0;6.3325,.9192,0;5.8279,.0559,0;11.7504,-3.7605,0;11.2432,-4.6224,0;7.7664,.0727,0;
Duplicates	CHEMBL102681_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102681_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102681_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102681_p7.sdf