CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102964_s0_p0 (3073)

Formula C₂₆H₃₂N₂O₆

MW 468.55

InChIKey NHHCBWWHZWJCEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

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 2.96

logP 2.984

PSA 69.7

MR 134.291

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.22951

PM7_Total_Energy_ev -5767.54457

PM7_Electronic_Energy_ev -49329.50967

PM7_Dipole_Debye 5.86545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.217

PM7_COSMO_Area_square_ang 488.69

PM7_COSMO_Volue_cubic_ang 556.9

PM7_Electron_Affinity_ev 0.217

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.3635

PM7_Electronigativity_ev 4.3635

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.2959281623055587

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

SMILES c1cc(cc2c1OCO2)OCC3CCCN(C3)CC(=O)N4Cc5cc(c(cc5CC4)OC)OC

Canonical_SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CN1CCC[C@@H](C1)COc1ccc2c(c1)OCO2

InChI 1/C26H32N2O6/c1-30-23-10-19-7-9-28(14-20(19)11-24(23)31-2)26(29)15-27-8-3-4-18(13-27)16-32-21-5-6-22-25(12-21)34-17-33-22/h5-6,10-12,18H,3-4,7-9,13-17H2,1-2H3

InChI_3D 1S/C26H32N2O6/c1-30-23-10-19-7-9-28(14-20(19)11-24(23)31-2)26(29)15-27-8-3-4-18(13-27)16-32-21-5-6-22-25(12-21)34-17-33-22/h5-6,10-12,18H,3-4,7-9,13-17H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:23,24,16,17,2,1,14,19,18,3,4,5,20,15,25,26,21,22,6,7,10,8,11,12,9,13,28,27,29,32,33,34,30,31/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;s16;s14;s16;;;s17s20;;;s13;s22;s13s15s18;s19s20s25;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;/rC:11.1088,4.3339,0;10.1181,4.1611,0;.8707,-.4993,0;.8707,1.5185,0;10.4062,2.449,0;1.7371,0,0;1.7414,1.0089,0;11.7447,3.5549,0;11.393,2.6112,0;9.7668,3.2187,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;6.9486,-1.0248,0;7.8158,-.5269,0;3.4805,-.0073,0;6.0807,-.5176,0;6.9562,.9803,0;13.0211,2.5417,0;7.8241,.4731,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;8.433,2.1137,0;3.4848,1.0014,0;6.0802,.4875,0;4.3588,2.4968,0;12.7508,3.5118,0;12.1818,1.985,0;-.8653,-.5013,0;-.8675,1.5063,0;8.7809,3.0512,0;11.2834,4.8024,0;9.7985,4.5457,0;.8712,-.9993,0;.8707,2.0185,0;10.2313,1.9806,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;7.2687,-1.4089,0;6.6255,-1.4064,0;8.3088,-.4432,0;7.9848,-.9975,0;3.9733,.077,0;3.6487,-.4782,0;5.9082,-.9869,0;5.5885,-.4301,0;6.6384,1.3663,0;7.2804,1.361,0;13.4861,2.7255,0;13.2524,2.0984,0;8.3158,.3827,0;-.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;7.9642,2.2877,0;8.9017,1.9398,0;

Duplicates CHEMBL102964_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102964_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102964_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102964_s0_p0.sdf

Formula	C₂₆H₃₂N₂O₆
MW	468.55
InChIKey	NHHCBWWHZWJCEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
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	2.96
logP	2.984
PSA	69.7
MR	134.291
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.22951
PM7_Total_Energy_ev	-5767.54457
PM7_Electronic_Energy_ev	-49329.50967
PM7_Dipole_Debye	5.86545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.217
PM7_COSMO_Area_square_ang	488.69
PM7_COSMO_Volue_cubic_ang	556.9
PM7_Electron_Affinity_ev	0.217
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.3635
PM7_Electronigativity_ev	4.3635
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.2959281623055587
OPENEYE_Name	2-[(1~{R},3~{S})-3-(1,3-benzodioxol-5-yloxymethyl)-1-piperidyl]-1-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethanone
SMILES	c1cc(cc2c1OCO2)OCC3CCCN(C3)CC(=O)N4Cc5cc(c(cc5CC4)OC)OC
Canonical_SMILES	COc1cc2CCN(Cc2cc1OC)C(=O)CN1CCC[C@@H](C1)COc1ccc2c(c1)OCO2
InChI	1/C26H32N2O6/c1-30-23-10-19-7-9-28(14-20(19)11-24(23)31-2)26(29)15-27-8-3-4-18(13-27)16-32-21-5-6-22-25(12-21)34-17-33-22/h5-6,10-12,18H,3-4,7-9,13-17H2,1-2H3
InChI_3D	1S/C26H32N2O6/c1-30-23-10-19-7-9-28(14-20(19)11-24(23)31-2)26(29)15-27-8-3-4-18(13-27)16-32-21-5-6-22-25(12-21)34-17-33-22/h5-6,10-12,18H,3-4,7-9,13-17H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:23,24,16,17,2,1,14,19,18,3,4,5,20,15,25,26,21,22,6,7,10,8,11,12,9,13,28,27,29,32,33,34,30,31/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;s16;s14;s16;;;s17s20;;;s13;s22;s13s15s18;s19s20s25;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;/rC:11.1088,4.3339,0;10.1181,4.1611,0;.8707,-.4993,0;.8707,1.5185,0;10.4062,2.449,0;1.7371,0,0;1.7414,1.0089,0;11.7447,3.5549,0;11.393,2.6112,0;9.7668,3.2187,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;6.9486,-1.0248,0;7.8158,-.5269,0;3.4805,-.0073,0;6.0807,-.5176,0;6.9562,.9803,0;13.0211,2.5417,0;7.8241,.4731,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;8.433,2.1137,0;3.4848,1.0014,0;6.0802,.4875,0;4.3588,2.4968,0;12.7508,3.5118,0;12.1818,1.985,0;-.8653,-.5013,0;-.8675,1.5063,0;8.7809,3.0512,0;11.2834,4.8024,0;9.7985,4.5457,0;.8712,-.9993,0;.8707,2.0185,0;10.2313,1.9806,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;7.2687,-1.4089,0;6.6255,-1.4064,0;8.3088,-.4432,0;7.9848,-.9975,0;3.9733,.077,0;3.6487,-.4782,0;5.9082,-.9869,0;5.5885,-.4301,0;6.6384,1.3663,0;7.2804,1.361,0;13.4861,2.7255,0;13.2524,2.0984,0;8.3158,.3827,0;-.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;7.9642,2.2877,0;8.9017,1.9398,0;
Duplicates	CHEMBL102964_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102964_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102964_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102964_s0_p0.sdf