CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186079 (2527906)

Formula C₂₀H₂₁NO₇

MW 387.39

InChIKey FAQUAPPJEVPLBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 3

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 -0.02

logP 2.3128

PSA 127.53

MR 104.366

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.97289

PM7_Total_Energy_ev -4993.16884

PM7_Electronic_Energy_ev -40043.76931

PM7_Dipole_Debye 6.41606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 374.25

PM7_COSMO_Volue_cubic_ang 448.61

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.5705

PM7_Electronigativity_ev 4.5705

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.5104518988102393

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

SMILES c1cc(c(cc1CC2c3cc(c(cc3CC(N2C=O)C(=O)OCC)O)O)O)O

Canonical_SMILES CCOC(=O)[C@@H]1Cc2cc(O)c(cc2[C@@H](N1C=O)Cc1ccc(c(c1)O)O)O

InChI 1/C20H21NO7/c1-2-28-20(27)15-7-12-8-18(25)19(26)9-13(12)14(21(15)10-22)5-11-3-4-16(23)17(24)6-11/h3-4,6,8-10,14-15,23-26H,2,5,7H2,1H3

InChI_3D 1S/C20H21NO7/c1-2-28-20(27)15-7-12-8-18(25)19(26)9-13(12)14(21(15)10-22)5-11-3-4-16(23)17(24)6-11/h3-4,6,8-10,14-15,23-26H,2,5,7H2,1H3/t14-,15-/m0/s1

AuxInfo 1/0/N:18,20,1,2,19,5,15,3,4,13,8,6,7,16,17,9,12,10,11,14,21,22,24,27,25,26,23,28/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;;;s6;s7;s14s15;;s8s16;s18;s13s16s17;d13;d14;s9;s10;s11;s12;s14s20;s1;s2;s3;s4;s5;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;/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;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0943,-4.301,0;1.9711,2.2797,0;3.7579,-3.3592,0;3.4848,1.0014,0;4.3588,2.4968,0;5.0528,-1.835,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;3.4216,-2.4175,0;-.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;3.9733,.077,0;3.6234,-4.4692,0;4.5651,-4.1328,0;4.2624,-4.7719,0;2.3546,2.6004,0;1.5875,1.9589,0;4.2288,-3.1911,0;3.2871,-3.5274,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;

Duplicates CHEMBL5186079

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186079.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186079.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186079.sdf

Formula	C₂₀H₂₁NO₇
MW	387.39
InChIKey	FAQUAPPJEVPLBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	3
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	-0.02
logP	2.3128
PSA	127.53
MR	104.366
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.97289
PM7_Total_Energy_ev	-4993.16884
PM7_Electronic_Energy_ev	-40043.76931
PM7_Dipole_Debye	6.41606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	374.25
PM7_COSMO_Volue_cubic_ang	448.61
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.5705
PM7_Electronigativity_ev	4.5705
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.5104518988102393
OPENEYE_Name	ethyl (1~{S},3~{S})-1-[(3,4-dihydroxyphenyl)methyl]-2-formyl-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CC(N2C=O)C(=O)OCC)O)O)O)O
Canonical_SMILES	CCOC(=O)[C@@H]1Cc2cc(O)c(cc2[C@@H](N1C=O)Cc1ccc(c(c1)O)O)O
InChI	1/C20H21NO7/c1-2-28-20(27)15-7-12-8-18(25)19(26)9-13(12)14(21(15)10-22)5-11-3-4-16(23)17(24)6-11/h3-4,6,8-10,14-15,23-26H,2,5,7H2,1H3
InChI_3D	1S/C20H21NO7/c1-2-28-20(27)15-7-12-8-18(25)19(26)9-13(12)14(21(15)10-22)5-11-3-4-16(23)17(24)6-11/h3-4,6,8-10,14-15,23-26H,2,5,7H2,1H3/t14-,15-/m0/s1
AuxInfo	1/0/N:18,20,1,2,19,5,15,3,4,13,8,6,7,16,17,9,12,10,11,14,21,22,24,27,25,26,23,28/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;;;s6;s7;s14s15;;s8s16;s18;s13s16s17;d13;d14;s9;s10;s11;s12;s14s20;s1;s2;s3;s4;s5;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;/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;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.0943,-4.301,0;1.9711,2.2797,0;3.7579,-3.3592,0;3.4848,1.0014,0;4.3588,2.4968,0;5.0528,-1.835,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;3.4216,-2.4175,0;-.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;3.9733,.077,0;3.6234,-4.4692,0;4.5651,-4.1328,0;4.2624,-4.7719,0;2.3546,2.6004,0;1.5875,1.9589,0;4.2288,-3.1911,0;3.2871,-3.5274,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;
Duplicates	CHEMBL5186079
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186079.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186079.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186079.sdf