CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184038_p0 (98773)

Formula C₃₇H₄₂N₂O₆

MW 610.75

InChIKey BURJAQFYNVMZDV-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 -132.53161

PM7_Total_Energy_ev -7253.09682

PM7_Electronic_Energy_ev -84930.43666

PM7_Dipole_Debye 4.7392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.288

PM7_LUMO_Energy_ev 0.098

PM7_COSMO_Area_square_ang 534.14

PM7_COSMO_Volue_cubic_ang 774.74

PM7_Electron_Affinity_ev -0.098

PM7_Ionization_Energy_ev 8.288

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.095

PM7_Electronigativity_ev 4.095

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 1.999645242070117

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

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

Canonical_SMILES COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(O)c(c2)OC)C

InChI 1/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)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(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)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:32,31,33,34,35,1,2,3,4,5,6,25,26,27,28,36,37,11,7,8,9,10,16,17,12,13,18,14,15,30,29,19,20,21,24,22,23,39,38,40,41,43,44,45,42/E:(6,7)(9,10)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7;d8;d9s12;d10s13;s1d2;s3d11;s4d5;s6;s9;s7d20;s8;s10d22;s11d19;s12;s13;s25;s26;s14;s15;;;;;;s16s30;s17s29;s27s29s31;s28s30s32;s19;s20;s18s24;s21s33;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:-1.8677,8.223,0;-.5383,9.3378,0;-.1369,3.4517,0;-1.2218,7.4528,0;.1076,8.5676,0;-.7817,4.2161,0;.8707,-.4993,0;-1.5508,13.2831,0;.8707,1.5185,0;-1.5479,11.2653,0;1.1926,4.5667,0;1.7371,0,0;-2.4165,12.7825,0;1.7414,1.0089,0;-2.4193,11.7736,0;-1.5227,9.1616,0;.8485,3.6222,0;-.2309,7.6212,0;-.4376,5.1606,0;0,1.0089,0;;-.6794,12.7851,0;-.6779,11.7762,0;.5513,5.3407,0;2.6039,-.5053,0;-3.284,13.2866,0;3.4805,-.0073,0;-4.1599,12.7873,0;2.6125,1.5125,0;-3.2897,11.2688,0;4.3535,1.4968,0;-5.0307,11.282,0;-.8638,-1.5013,0;.1822,14.2876,0;1.0541,11.7838,0;-2.6471,10.5025,0;1.9711,2.2797,0;3.4848,1.0014,0;-4.1627,11.7786,0;-1.0824,5.9249,0;-.8675,1.5063,0;.8936,6.2803,0;-.8653,-.5013,0;.1852,13.2876,0;.1903,11.28,0;-2.3603,8.137,0;-.3678,9.8079,0;-.308,2.9819,0;-1.3943,6.9835,0;.5998,8.6557,0;-1.274,4.1287,0;.8712,-.9993,0;-1.5521,13.7831,0;.8707,2.0185,0;-1.5472,10.7653,0;1.6853,4.6519,0;2.923,-.8903,0;2.2806,-.8867,0;-3.6037,13.6711,0;-2.9612,13.6684,0;3.9733,.077,0;3.6487,-.4782,0;-4.6526,12.7023,0;-4.3287,13.2579,0;2.9355,1.8942,0;-3.6121,10.8866,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-4.7824,10.848,0;-5.279,11.716,0;-5.4647,11.0337,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3178,14.2861,0;.6822,14.289,0;.1808,14.7876,0;.8022,12.2157,0;1.306,11.3519,0;1.486,12.0357,0;-3.0303,10.1813,0;-2.264,10.8238,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-1.2998,1.2551,0;

Duplicates ChEBI184038_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184038_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184038_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184038_p0.sdf

Formula	C₃₇H₄₂N₂O₆
MW	610.75
InChIKey	BURJAQFYNVMZDV-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	-132.53161
PM7_Total_Energy_ev	-7253.09682
PM7_Electronic_Energy_ev	-84930.43666
PM7_Dipole_Debye	4.7392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.288
PM7_LUMO_Energy_ev	0.098
PM7_COSMO_Area_square_ang	534.14
PM7_COSMO_Volue_cubic_ang	774.74
PM7_Electron_Affinity_ev	-0.098
PM7_Ionization_Energy_ev	8.288
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.095
PM7_Electronigativity_ev	4.095
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	1.999645242070117
OPENEYE_Name	(1~{R},2~{R})-1-[[3-[4-[[(1~{R},2~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxy-phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-ol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CCN2C)OC)OC)Oc4cc(ccc4O)CC5c6cc(c(cc6CCN5C)OC)O
Canonical_SMILES	COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(O)c(c2)OC)C
InChI	1/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)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(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)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:32,31,33,34,35,1,2,3,4,5,6,25,26,27,28,36,37,11,7,8,9,10,16,17,12,13,18,14,15,30,29,19,20,21,24,22,23,39,38,40,41,43,44,45,42/E:(6,7)(9,10)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7;d8;d9s12;d10s13;s1d2;s3d11;s4d5;s6;s9;s7d20;s8;s10d22;s11d19;s12;s13;s25;s26;s14;s15;;;;;;s16s30;s17s29;s27s29s31;s28s30s32;s19;s20;s18s24;s21s33;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:-1.8677,8.223,0;-.5383,9.3378,0;-.1369,3.4517,0;-1.2218,7.4528,0;.1076,8.5676,0;-.7817,4.2161,0;.8707,-.4993,0;-1.5508,13.2831,0;.8707,1.5185,0;-1.5479,11.2653,0;1.1926,4.5667,0;1.7371,0,0;-2.4165,12.7825,0;1.7414,1.0089,0;-2.4193,11.7736,0;-1.5227,9.1616,0;.8485,3.6222,0;-.2309,7.6212,0;-.4376,5.1606,0;0,1.0089,0;;-.6794,12.7851,0;-.6779,11.7762,0;.5513,5.3407,0;2.6039,-.5053,0;-3.284,13.2866,0;3.4805,-.0073,0;-4.1599,12.7873,0;2.6125,1.5125,0;-3.2897,11.2688,0;4.3535,1.4968,0;-5.0307,11.282,0;-.8638,-1.5013,0;.1822,14.2876,0;1.0541,11.7838,0;-2.6471,10.5025,0;1.9711,2.2797,0;3.4848,1.0014,0;-4.1627,11.7786,0;-1.0824,5.9249,0;-.8675,1.5063,0;.8936,6.2803,0;-.8653,-.5013,0;.1852,13.2876,0;.1903,11.28,0;-2.3603,8.137,0;-.3678,9.8079,0;-.308,2.9819,0;-1.3943,6.9835,0;.5998,8.6557,0;-1.274,4.1287,0;.8712,-.9993,0;-1.5521,13.7831,0;.8707,2.0185,0;-1.5472,10.7653,0;1.6853,4.6519,0;2.923,-.8903,0;2.2806,-.8867,0;-3.6037,13.6711,0;-2.9612,13.6684,0;3.9733,.077,0;3.6487,-.4782,0;-4.6526,12.7023,0;-4.3287,13.2579,0;2.9355,1.8942,0;-3.6121,10.8866,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-4.7824,10.848,0;-5.279,11.716,0;-5.4647,11.0337,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3178,14.2861,0;.6822,14.289,0;.1808,14.7876,0;.8022,12.2157,0;1.306,11.3519,0;1.486,12.0357,0;-3.0303,10.1813,0;-2.264,10.8238,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-1.2998,1.2551,0;
Duplicates	ChEBI184038_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184038_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184038_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184038_p0.sdf