CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5568_p0 (2360)

Formula C₃₆H₄₀N₂O₆

MW 596.72

InChIKey FDABVSXGAMFQQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.71

logP 6.0321

PSA 94.86

MR 179.085

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.3643

PM7_Total_Energy_ev -7103.79926

PM7_Electronic_Energy_ev -82430.6952

PM7_Dipole_Debye 7.36906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.123

PM7_LUMO_Energy_ev -0.164

PM7_COSMO_Area_square_ang 511.33

PM7_COSMO_Volue_cubic_ang 747.85

PM7_Electron_Affinity_ev 0.164

PM7_Ionization_Energy_ev 8.123

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -4.1435

PM7_Electronigativity_ev 4.1435

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 2.157129319009926

OPENEYE_Name (1~{R},2~{R})-1-[[4-[2-hydroxy-5-[[(1~{R},2~{R})-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-ol

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

Canonical_SMILES COc1cc2CCN([C@@H](c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(O)c(c2)OC)C

InChI 1/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3

InChI_3D 1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1

AuxInfo 1/0/N:31,32,33,34,1,2,3,4,5,6,25,26,27,28,35,36,11,7,8,9,10,16,17,12,13,18,14,15,29,30,19,20,21,22,23,24,37,38,39,40,41,43,44,42/E:(5,6)(8,9)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7;d8;d9s12;d10s13;s1d2;s3d11;s4d5;s6;s9;s10;s7d20;s8d21;s11d19;s12;s13;s25;s26;s14;s15;;;;;s16s29;s17s30;s27s29s31;s28s30s32;s19;s20;s21;s18s24;s22s33;s23s34;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;s36;s36;s39;s40;s41;/rC:-.1361,3.4474,0;1.1949,4.5603,0;-4.0481,5.4141,0;-.7809,4.2186,0;.5501,5.3315,0;-3.7071,6.3543,0;.8707,-.4993,0;-6.9701,2.5703,0;.8707,1.5185,0;-5.2212,3.5767,0;-2.4186,4.8179,0;1.7371,0,0;-6.1052,2.0684,0;1.7414,1.0089,0;-5.2286,2.5678,0;.8485,3.6222,0;-3.4088,4.6451,0;-.441,5.1645,0;-2.7169,6.5271,0;0,1.0089,0;-6.0971,4.0772,0;;-6.9716,3.574,0;-2.0676,5.7598,0;2.6039,-.5053,0;-6.1109,1.065,0;3.4805,-.0073,0;-5.242,.5536,0;2.6125,1.5125,0;-4.3576,2.064,0;4.3535,1.4968,0;-3.503,.5471,0;-.8638,-1.5013,0;-7.8376,5.074,0;1.9711,2.2797,0;-4.0126,3.0026,0;3.4848,1.0014,0;-4.3656,1.053,0;-2.376,7.4672,0;-.8675,1.5063,0;-6.0986,5.0772,0;-1.0825,5.9317,0;-.8653,-.5013,0;-7.8376,4.074,0;-.3073,2.9776,0;1.6876,4.6456,0;-4.5406,5.3282,0;-1.2732,4.1312,0;.7234,5.8005,0;-4.0284,6.7374,0;.8712,-.9993,0;-7.4032,2.3205,0;.8707,2.0185,0;-4.7878,3.826,0;-2.099,4.4334,0;2.923,-.8903,0;2.2806,-.8867,0;-6.2854,.5965,0;-6.6027,1.1551,0;3.9733,.077,0;3.6487,-.4782,0;-4.9232,.1685,0;-5.5663,.173,0;2.9355,1.8942,0;-3.8657,1.9744,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-3.25,.9784,0;-3.7559,.1158,0;-3.0717,.2942,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-7.3376,5.074,0;-8.3376,5.074,0;-7.8376,5.574,0;2.3546,2.6004,0;1.5875,1.9589,0;-3.5433,2.83,0;-4.4819,3.1751,0;-2.6978,7.8498,0;-1.2998,1.2551,0;-5.666,5.3278,0;

Duplicates ChEBI5568_p0;ChEBI6642_s0_p0;ChEBI16777_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5568_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5568_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5568_p0.sdf

Formula	C₃₆H₄₀N₂O₆
MW	596.72
InChIKey	FDABVSXGAMFQQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.71
logP	6.0321
PSA	94.86
MR	179.085
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.3643
PM7_Total_Energy_ev	-7103.79926
PM7_Electronic_Energy_ev	-82430.6952
PM7_Dipole_Debye	7.36906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.123
PM7_LUMO_Energy_ev	-0.164
PM7_COSMO_Area_square_ang	511.33
PM7_COSMO_Volue_cubic_ang	747.85
PM7_Electron_Affinity_ev	0.164
PM7_Ionization_Energy_ev	8.123
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-4.1435
PM7_Electronigativity_ev	4.1435
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	2.157129319009926
OPENEYE_Name	(1~{R},2~{R})-1-[[4-[2-hydroxy-5-[[(1~{R},2~{R})-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-ol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CCN2C)OC)O)Oc4cc(ccc4O)CC5c6cc(c(cc6CCN5C)OC)O
Canonical_SMILES	COc1cc2CCN([C@@H](c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(O)c(c2)OC)C
InChI	1/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3
InChI_3D	1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1
AuxInfo	1/0/N:31,32,33,34,1,2,3,4,5,6,25,26,27,28,35,36,11,7,8,9,10,16,17,12,13,18,14,15,29,30,19,20,21,22,23,24,37,38,39,40,41,43,44,42/E:(5,6)(8,9)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7;d8;d9s12;d10s13;s1d2;s3d11;s4d5;s6;s9;s10;s7d20;s8d21;s11d19;s12;s13;s25;s26;s14;s15;;;;;s16s29;s17s30;s27s29s31;s28s30s32;s19;s20;s21;s18s24;s22s33;s23s34;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;s36;s36;s39;s40;s41;/rC:-.1361,3.4474,0;1.1949,4.5603,0;-4.0481,5.4141,0;-.7809,4.2186,0;.5501,5.3315,0;-3.7071,6.3543,0;.8707,-.4993,0;-6.9701,2.5703,0;.8707,1.5185,0;-5.2212,3.5767,0;-2.4186,4.8179,0;1.7371,0,0;-6.1052,2.0684,0;1.7414,1.0089,0;-5.2286,2.5678,0;.8485,3.6222,0;-3.4088,4.6451,0;-.441,5.1645,0;-2.7169,6.5271,0;0,1.0089,0;-6.0971,4.0772,0;;-6.9716,3.574,0;-2.0676,5.7598,0;2.6039,-.5053,0;-6.1109,1.065,0;3.4805,-.0073,0;-5.242,.5536,0;2.6125,1.5125,0;-4.3576,2.064,0;4.3535,1.4968,0;-3.503,.5471,0;-.8638,-1.5013,0;-7.8376,5.074,0;1.9711,2.2797,0;-4.0126,3.0026,0;3.4848,1.0014,0;-4.3656,1.053,0;-2.376,7.4672,0;-.8675,1.5063,0;-6.0986,5.0772,0;-1.0825,5.9317,0;-.8653,-.5013,0;-7.8376,4.074,0;-.3073,2.9776,0;1.6876,4.6456,0;-4.5406,5.3282,0;-1.2732,4.1312,0;.7234,5.8005,0;-4.0284,6.7374,0;.8712,-.9993,0;-7.4032,2.3205,0;.8707,2.0185,0;-4.7878,3.826,0;-2.099,4.4334,0;2.923,-.8903,0;2.2806,-.8867,0;-6.2854,.5965,0;-6.6027,1.1551,0;3.9733,.077,0;3.6487,-.4782,0;-4.9232,.1685,0;-5.5663,.173,0;2.9355,1.8942,0;-3.8657,1.9744,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-3.25,.9784,0;-3.7559,.1158,0;-3.0717,.2942,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-7.3376,5.074,0;-8.3376,5.074,0;-7.8376,5.574,0;2.3546,2.6004,0;1.5875,1.9589,0;-3.5433,2.83,0;-4.4819,3.1751,0;-2.6978,7.8498,0;-1.2998,1.2551,0;-5.666,5.3278,0;
Duplicates	ChEBI5568_p0;ChEBI6642_s0_p0;ChEBI16777_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5568_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5568_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5568_p0.sdf