CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185939 (2527764)

Formula C₂₂H₂₆N₂O₆

MW 414.46

InChIKey GQEAITTZZIOYQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 2.6181

PSA 121.54

MR 115.791

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.47736

PM7_Total_Energy_ev -5197.47274

PM7_Electronic_Energy_ev -45150.98037

PM7_Dipole_Debye 8.28786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 400.96

PM7_COSMO_Volue_cubic_ang 497.58

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.428768203737191

OPENEYE_Name (1~{S},3~{S})-1-[(3,4-dihydroxyphenyl)methyl]-~{N},~{N}-diethyl-2-formyl-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide

SMILES c1cc(c(cc1CC2c3cc(c(cc3CC(N2C=O)C(=O)N(CC)CC)O)O)O)O

Canonical_SMILES O=CN1[C@@H](Cc2c([C@@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O)C(=O)N(CC)CC

InChI 1/C22H26N2O6/c1-3-23(4-2)22(30)17-9-14-10-20(28)21(29)11-15(14)16(24(17)12-25)7-13-5-6-18(26)19(27)8-13/h5-6,8,10-12,16-17,26-29H,3-4,7,9H2,1-2H3

InChI_3D 1S/C22H26N2O6/c1-3-23(4-2)22(30)17-9-14-10-20(28)21(29)11-15(14)16(24(17)12-25)7-13-5-6-18(26)19(27)8-13/h5-6,8,10-12,16-17,26-29H,3-4,7,9H2,1-2H3/t16-,17-/m0/s1

AuxInfo 1/0/N:18,19,21,22,1,2,20,5,15,3,4,13,8,6,7,16,17,9,12,10,11,14,24,23,25,27,30,28,29,26/E:(1,2)(3,4)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;;;s6;s7;s14s15;;;s8s16;s18;s19;s13s16s17;s14s21s22;d13;d14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;s29;s30;/rC:-.1369,3.4517,0;-.7817,4.2161,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.4376,5.1606,0;;0,1.0089,0;.5513,5.3407,0;4.3535,1.4968,0;5.2055,.2877,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.1505,-2.3575,0;7.8157,-.1446,0;1.9711,2.2797,0;5.4974,-1.4196,0;6.83,-.3131,0;3.4848,1.0014,0;5.8443,-.4817,0;4.3588,2.4968,0;5.5523,1.2256,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;-.308,2.9819,0;-1.274,4.1287,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;4.7852,1.2445,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;4.6816,-2.1841,0;5.6195,-2.5309,0;4.9771,-2.8265,0;7.8999,-.6374,0;7.7314,.3483,0;8.3085,-.0603,0;2.3546,2.6004,0;1.5875,1.9589,0;5.9664,-1.593,0;5.0285,-1.2462,0;6.7457,.1797,0;6.9143,-.806,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;

Duplicates CHEMBL5185939

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185939.sdf

Formula	C₂₂H₂₆N₂O₆
MW	414.46
InChIKey	GQEAITTZZIOYQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	2.6181
PSA	121.54
MR	115.791
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.47736
PM7_Total_Energy_ev	-5197.47274
PM7_Electronic_Energy_ev	-45150.98037
PM7_Dipole_Debye	8.28786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	400.96
PM7_COSMO_Volue_cubic_ang	497.58
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.428768203737191
OPENEYE_Name	(1~{S},3~{S})-1-[(3,4-dihydroxyphenyl)methyl]-~{N},~{N}-diethyl-2-formyl-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CC(N2C=O)C(=O)N(CC)CC)O)O)O)O
Canonical_SMILES	O=CN1[C@@H](Cc2c([C@@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O)C(=O)N(CC)CC
InChI	1/C22H26N2O6/c1-3-23(4-2)22(30)17-9-14-10-20(28)21(29)11-15(14)16(24(17)12-25)7-13-5-6-18(26)19(27)8-13/h5-6,8,10-12,16-17,26-29H,3-4,7,9H2,1-2H3
InChI_3D	1S/C22H26N2O6/c1-3-23(4-2)22(30)17-9-14-10-20(28)21(29)11-15(14)16(24(17)12-25)7-13-5-6-18(26)19(27)8-13/h5-6,8,10-12,16-17,26-29H,3-4,7,9H2,1-2H3/t16-,17-/m0/s1
AuxInfo	1/0/N:18,19,21,22,1,2,20,5,15,3,4,13,8,6,7,16,17,9,12,10,11,14,24,23,25,27,30,28,29,26/E:(1,2)(3,4)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;;;s6;s7;s14s15;;;s8s16;s18;s19;s13s16s17;s14s21s22;d13;d14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;s29;s30;/rC:-.1369,3.4517,0;-.7817,4.2161,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.4376,5.1606,0;;0,1.0089,0;.5513,5.3407,0;4.3535,1.4968,0;5.2055,.2877,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.1505,-2.3575,0;7.8157,-.1446,0;1.9711,2.2797,0;5.4974,-1.4196,0;6.83,-.3131,0;3.4848,1.0014,0;5.8443,-.4817,0;4.3588,2.4968,0;5.5523,1.2256,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;-.308,2.9819,0;-1.274,4.1287,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;4.7852,1.2445,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;4.6816,-2.1841,0;5.6195,-2.5309,0;4.9771,-2.8265,0;7.8999,-.6374,0;7.7314,.3483,0;8.3085,-.0603,0;2.3546,2.6004,0;1.5875,1.9589,0;5.9664,-1.593,0;5.0285,-1.2462,0;6.7457,.1797,0;6.9143,-.806,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;
Duplicates	CHEMBL5185939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185939.sdf