CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187879 (2529818)

Formula C₁₉H₁₉NO₇

MW 373.36

InChIKey QEFNGCVVYMRFIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

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 -0.42

logP 1.9227

PSA 127.53

MR 99.559

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.29445

PM7_Total_Energy_ev -4843.09814

PM7_Electronic_Energy_ev -37926.85227

PM7_Dipole_Debye 6.03362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 352.68

PM7_COSMO_Volue_cubic_ang 427.07

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.5845

PM7_Electronigativity_ev 4.5845

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.527069886978478

OPENEYE_Name methyl (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)OC)O)O)O)O

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

InChI 1/C19H19NO7/c1-27-19(26)14-6-11-7-17(24)18(25)8-12(11)13(20(14)9-21)4-10-2-3-15(22)16(23)5-10/h2-3,5,7-9,13-14,22-25H,4,6H2,1H3

InChI_3D 1S/C19H19NO7/c1-27-19(26)14-6-11-7-17(24)18(25)8-12(11)13(20(14)9-21)4-10-2-3-15(22)16(23)5-10/h2-3,5,7-9,13-14,22-25H,4,6H2,1H3/t13-,14-/m0/s1

AuxInfo 1/0/N:18,1,2,19,5,15,3,4,13,8,6,7,16,17,9,12,10,11,14,20,21,23,26,24,25,22,27/rA:46cCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;;;s6;s7;s14s15;;s8s16;s13s16s17;d13;d14;s9;s10;s11;s12;s14s18;s1;s2;s3;s4;s5;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s23;s24;s25;s26;/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;5.3891,-2.7767,0;1.9711,2.2797,0;3.4848,1.0014,0;4.3588,2.4968,0;3.4216,-2.4175,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;5.0528,-1.835,0;-.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;5.86,-2.6086,0;4.9182,-2.9449,0;5.5573,-3.2476,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;

Duplicates CHEMBL5187879

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187879.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187879.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187879.sdf

Formula	C₁₉H₁₉NO₇
MW	373.36
InChIKey	QEFNGCVVYMRFIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
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	-0.42
logP	1.9227
PSA	127.53
MR	99.559
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.29445
PM7_Total_Energy_ev	-4843.09814
PM7_Electronic_Energy_ev	-37926.85227
PM7_Dipole_Debye	6.03362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	352.68
PM7_COSMO_Volue_cubic_ang	427.07
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.5845
PM7_Electronigativity_ev	4.5845
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.527069886978478
OPENEYE_Name	methyl (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)OC)O)O)O)O
Canonical_SMILES	COC(=O)[C@@H]1Cc2cc(O)c(cc2[C@@H](N1C=O)Cc1ccc(c(c1)O)O)O
InChI	1/C19H19NO7/c1-27-19(26)14-6-11-7-17(24)18(25)8-12(11)13(20(14)9-21)4-10-2-3-15(22)16(23)5-10/h2-3,5,7-9,13-14,22-25H,4,6H2,1H3
InChI_3D	1S/C19H19NO7/c1-27-19(26)14-6-11-7-17(24)18(25)8-12(11)13(20(14)9-21)4-10-2-3-15(22)16(23)5-10/h2-3,5,7-9,13-14,22-25H,4,6H2,1H3/t13-,14-/m0/s1
AuxInfo	1/0/N:18,1,2,19,5,15,3,4,13,8,6,7,16,17,9,12,10,11,14,20,21,23,26,24,25,22,27/rA:46cCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;;;s6;s7;s14s15;;s8s16;s13s16s17;d13;d14;s9;s10;s11;s12;s14s18;s1;s2;s3;s4;s5;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s23;s24;s25;s26;/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;5.3891,-2.7767,0;1.9711,2.2797,0;3.4848,1.0014,0;4.3588,2.4968,0;3.4216,-2.4175,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;5.0528,-1.835,0;-.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;5.86,-2.6086,0;4.9182,-2.9449,0;5.5573,-3.2476,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;
Duplicates	CHEMBL5187879
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187879.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187879.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187879.sdf