CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185701_p0 (100299)

Formula C₃₇H₄₂N₂O₆

MW 610.75

InChIKey AJPXZTKPPINUKN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.45

logP 6.3351

PSA 83.86

MR 183.554

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0

PM7_Total_Energy_ev 0

PM7_Electronic_Energy_ev 0

PM7_Dipole_Debye 0

PM7_HOMO_Energy_ev 0

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 0

PM7_COSMO_Volue_cubic_ang 0

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 0

PM7_Energy_Gap_ev 0

PM7_Global_Hardness_ev 0

PM7_Global_Softness_ev 0

PM7_Chemical_Potential_ev 0

PM7_Electronigativity_ev 0

PM7_Back_Donation_Energy_ev 0

PM7_Electrophilicity_ev 0

OPENEYE_Name (1~{R},2~{R})-1-[[4-hydroxy-3-[[(1~{R},2~{R})-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-ol

SMILES c1cc(ccc1CC2c3cc(c(cc3CCN2C)OC)Oc4cc(ccc4O)CC5c6cc(c(cc6CCN5C)OC)O)OC

Canonical_SMILES COc1ccc(cc1)C[C@H]1N(C)CCc2c1cc(Oc1cc(ccc1O)C[C@H]1N(C)CCc3c1cc(O)c(c3)OC)c(c2)OC

InChI 1/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3

InChI_3D 1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1

AuxInfo 1/0/N:32,31,33,34,35,1,2,3,4,5,6,25,26,27,28,36,37,11,7,8,9,10,16,17,12,13,18,14,15,30,29,19,20,22,24,23,21,39,38,40,41,43,44,45,42/E:(6,7)(9,10)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7;d8;d9s12;d10s13;s1d2;s3d11;s4d5;s6;s9;s10;s7d20;s8d21;s11d19;s12;s13;s25;s26;s14;s15;;;;;;s16s30;s17s29;s27s29s31;s28s30s32;s19;s20;s21s24;s18s33;s22s34;s23s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s40;s41;/rC:.9512,8.3696,0;1.261,10.0767,0;-.1369,3.4517,0;-.0378,8.5491,0;.272,10.2562,0;-.7817,4.2161,0;.8707,-.4993,0;4.2516,5.9826,0;.8707,1.5185,0;2.9596,7.5326,0;1.1926,4.5667,0;1.7371,0,0;4.5974,6.9209,0;1.7414,1.0089,0;3.9547,7.6986,0;1.5956,9.1343,0;.8485,3.6222,0;-.3825,9.4933,0;-.4376,5.1606,0;0,1.0089,0;2.6171,6.5836,0;;3.2631,5.8086,0;.5513,5.3407,0;2.6039,-.5053,0;5.5868,7.0877,0;3.4805,-.0073,0;5.9413,8.0316,0;2.6125,1.5125,0;4.3014,8.6432,0;4.3535,1.4968,0;5.6488,9.7458,0;-2.013,8.9091,0;-.8638,-1.5013,0;3.5608,4.1024,0;3.3175,8.8218,0;1.9711,2.2797,0;3.4848,1.0014,0;5.2987,8.8091,0;-1.0824,5.9249,0;-.8675,1.5063,0;.8936,6.2803,0;-1.3664,9.6719,0;-.8653,-.5013,0;2.9194,4.8696,0;1.1205,7.8991,0;1.5849,10.4576,0;-.308,2.9819,0;-.36,8.1667,0;.1047,10.7274,0;-1.274,4.1287,0;.8712,-.9993,0;4.5722,5.5989,0;.8707,2.0185,0;2.6395,7.9166,0;1.6853,4.6519,0;2.923,-.8903,0;2.2806,-.8867,0;6.0784,6.9964,0;5.5826,6.5878,0;3.9733,.077,0;3.6487,-.4782,0;6.2659,8.4119,0;6.3719,7.7775,0;2.9355,1.8942,0;4.3051,9.1432,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;5.1804,9.9209,0;6.1172,9.5708,0;5.8238,10.2142,0;-1.6316,8.5858,0;-2.3944,9.2324,0;-2.3363,8.5277,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.9444,4.4231,0;3.1772,3.7817,0;3.8815,3.7188,0;3.4068,9.3137,0;3.2282,8.3298,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-1.2998,1.2551,0;

Duplicates ChEBI185701_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185701_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185701_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185701_p0.sdf

Formula	C₃₇H₄₂N₂O₆
MW	610.75
InChIKey	AJPXZTKPPINUKN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.45
logP	6.3351
PSA	83.86
MR	183.554
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0
PM7_Total_Energy_ev	0
PM7_Electronic_Energy_ev	0
PM7_Dipole_Debye	0
PM7_HOMO_Energy_ev	0
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	0
PM7_COSMO_Volue_cubic_ang	0
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	0
PM7_Energy_Gap_ev	0
PM7_Global_Hardness_ev	0
PM7_Global_Softness_ev	0
PM7_Chemical_Potential_ev	0
PM7_Electronigativity_ev	0
PM7_Back_Donation_Energy_ev	0
PM7_Electrophilicity_ev	0
OPENEYE_Name	(1~{R},2~{R})-1-[[4-hydroxy-3-[[(1~{R},2~{R})-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-ol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CCN2C)OC)Oc4cc(ccc4O)CC5c6cc(c(cc6CCN5C)OC)O)OC
Canonical_SMILES	COc1ccc(cc1)C[C@H]1N(C)CCc2c1cc(Oc1cc(ccc1O)C[C@H]1N(C)CCc3c1cc(O)c(c3)OC)c(c2)OC
InChI	1/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3
InChI_3D	1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1
AuxInfo	1/0/N:32,31,33,34,35,1,2,3,4,5,6,25,26,27,28,36,37,11,7,8,9,10,16,17,12,13,18,14,15,30,29,19,20,22,24,23,21,39,38,40,41,43,44,45,42/E:(6,7)(9,10)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7;d8;d9s12;d10s13;s1d2;s3d11;s4d5;s6;s9;s10;s7d20;s8d21;s11d19;s12;s13;s25;s26;s14;s15;;;;;;s16s30;s17s29;s27s29s31;s28s30s32;s19;s20;s21s24;s18s33;s22s34;s23s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s40;s41;/rC:.9512,8.3696,0;1.261,10.0767,0;-.1369,3.4517,0;-.0378,8.5491,0;.272,10.2562,0;-.7817,4.2161,0;.8707,-.4993,0;4.2516,5.9826,0;.8707,1.5185,0;2.9596,7.5326,0;1.1926,4.5667,0;1.7371,0,0;4.5974,6.9209,0;1.7414,1.0089,0;3.9547,7.6986,0;1.5956,9.1343,0;.8485,3.6222,0;-.3825,9.4933,0;-.4376,5.1606,0;0,1.0089,0;2.6171,6.5836,0;;3.2631,5.8086,0;.5513,5.3407,0;2.6039,-.5053,0;5.5868,7.0877,0;3.4805,-.0073,0;5.9413,8.0316,0;2.6125,1.5125,0;4.3014,8.6432,0;4.3535,1.4968,0;5.6488,9.7458,0;-2.013,8.9091,0;-.8638,-1.5013,0;3.5608,4.1024,0;3.3175,8.8218,0;1.9711,2.2797,0;3.4848,1.0014,0;5.2987,8.8091,0;-1.0824,5.9249,0;-.8675,1.5063,0;.8936,6.2803,0;-1.3664,9.6719,0;-.8653,-.5013,0;2.9194,4.8696,0;1.1205,7.8991,0;1.5849,10.4576,0;-.308,2.9819,0;-.36,8.1667,0;.1047,10.7274,0;-1.274,4.1287,0;.8712,-.9993,0;4.5722,5.5989,0;.8707,2.0185,0;2.6395,7.9166,0;1.6853,4.6519,0;2.923,-.8903,0;2.2806,-.8867,0;6.0784,6.9964,0;5.5826,6.5878,0;3.9733,.077,0;3.6487,-.4782,0;6.2659,8.4119,0;6.3719,7.7775,0;2.9355,1.8942,0;4.3051,9.1432,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;5.1804,9.9209,0;6.1172,9.5708,0;5.8238,10.2142,0;-1.6316,8.5858,0;-2.3944,9.2324,0;-2.3363,8.5277,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.9444,4.4231,0;3.1772,3.7817,0;3.8815,3.7188,0;3.4068,9.3137,0;3.2282,8.3298,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-1.2998,1.2551,0;
Duplicates	ChEBI185701_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185701_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185701_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185701_p0.sdf