CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI845_p0 (206)

Formula C₃₅H₃₈N₂O₆

MW 582.7

InChIKey MLNXJBWXCQOCIN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.32

logP 6.0808

PSA 103.65

MR 174.184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.73827

PM7_Total_Energy_ev -6954.21345

PM7_Electronic_Energy_ev -78059.4915

PM7_Dipole_Debye 4.09143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev 0.044

PM7_COSMO_Area_square_ang 502.5

PM7_COSMO_Volue_cubic_ang 733.59

PM7_Electron_Affinity_ev -0.044

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.2115

PM7_Electronigativity_ev 4.2115

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.0839774703325107

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

SMILES c1cc(ccc1CC2c3cc(c(cc3CCN2)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

InChI 1/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3

InChI_3D 1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3/t28-,29+/m0/s1

AuxInfo 1/0/N:31,32,33,1,2,3,4,5,6,25,26,27,28,34,35,11,7,8,9,10,16,17,12,13,18,14,15,29,30,19,20,21,22,23,24,36,37,38,39,40,42,43,41/E:(4,5)(7,8)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s29;s28s30s31;s19;s20;s21;s18s24;s22s32;s23s33;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;s35;s35;s36;s38;s39;s40;/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;-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;-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;3.9191,1.2491,0;-2.6978,7.8498,0;-1.2998,1.2551,0;-5.666,5.3278,0;

Duplicates ChEBI845_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI845_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI845_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI845_p0.sdf

Formula	C₃₅H₃₈N₂O₆
MW	582.7
InChIKey	MLNXJBWXCQOCIN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.32
logP	6.0808
PSA	103.65
MR	174.184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.73827
PM7_Total_Energy_ev	-6954.21345
PM7_Electronic_Energy_ev	-78059.4915
PM7_Dipole_Debye	4.09143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	0.044
PM7_COSMO_Area_square_ang	502.5
PM7_COSMO_Volue_cubic_ang	733.59
PM7_Electron_Affinity_ev	-0.044
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.2115
PM7_Electronigativity_ev	4.2115
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.0839774703325107
OPENEYE_Name	(1~{R},2~{R})-1-[[4-hydroxy-3-[4-[[(1~{S})-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-ol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CCN2)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
InChI	1/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3
InChI_3D	1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3/t28-,29+/m0/s1
AuxInfo	1/0/N:31,32,33,1,2,3,4,5,6,25,26,27,28,34,35,11,7,8,9,10,16,17,12,13,18,14,15,29,30,19,20,21,22,23,24,36,37,38,39,40,42,43,41/E:(4,5)(7,8)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s29;s28s30s31;s19;s20;s21;s18s24;s22s32;s23s33;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;s35;s35;s36;s38;s39;s40;/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;-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;-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;3.9191,1.2491,0;-2.6978,7.8498,0;-1.2998,1.2551,0;-5.666,5.3278,0;
Duplicates	ChEBI845_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI845_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI845_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI845_p0.sdf