CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191619 (2533956)

Formula C₂₃H₂₂N₂O₆S

MW 454.5

InChIKey JZRYHISHDGBJPB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 3.5185

PSA 158.57

MR 123.64

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.18064

PM7_Total_Energy_ev -5442.46356

PM7_Electronic_Energy_ev -47213.60429

PM7_Dipole_Debye 2.77585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 415.87

PM7_COSMO_Volue_cubic_ang 521.27

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 2.7647315566431896

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

SMILES c1cc(sc1)CNC(=O)C2Cc3cc(c(cc3C(N2C=O)Cc4ccc(c(c4)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)NCc1cccs1

InChI 1/C23H22N2O6S/c26-12-25-17(6-13-3-4-19(27)20(28)7-13)16-10-22(30)21(29)9-14(16)8-18(25)23(31)24-11-15-2-1-5-32-15/h1-5,7,9-10,12,17-18,27-30H,6,8,11H2,(H,24,31)/f/h24H

InChI_3D 1S/C23H22N2O6S/c26-12-25-17(6-13-3-4-19(27)20(28)7-13)16-10-22(30)21(29)9-14(16)8-18(25)23(31)24-11-15-2-1-5-32-15/h1-5,7,9-10,12,17-18,27-30H,6,8,11H2,(H,24,31)/t17-,18-/m0/s1

AuxInfo 1/1/N:1,4,2,3,8,22,7,19,5,6,23,17,11,9,16,10,20,21,12,15,13,14,18,25,24,26,28,31,29,30,27,32/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;;;d1;d5;d6s9;s2d7;s3;s5;s6d13;s7d12;d4;;;s9;s10;s18s19;s11s20;s16;s17s20s21;s18s23;d17;d18;s12;s13;s14;s15;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s20;s21;s22;s22;s23;s23;s25;s28;s29;s30;s31;/rC:6.7165,-5.0024,0;-.1369,3.4517,0;-.7817,4.2161,0;6.6862,-4.0014,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;5.7744,-5.3375,0;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;5.7254,-3.7185,0;4.3535,1.4968,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.9711,2.2797,0;5.3891,-2.7767,0;3.4848,1.0014,0;5.0528,-1.835,0;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;5.1595,-4.5485,0;7.1293,-5.2845,0;-.308,2.9819,0;-1.274,4.1287,0;7.082,-3.6958,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;5.6345,-5.8176,0;4.7852,1.2445,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.9733,.077,0;2.3546,2.6004,0;1.5875,1.9589,0;4.9182,-2.9449,0;5.86,-2.6086,0;5.3765,-1.4539,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;

Duplicates CHEMBL5191619

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191619.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191619.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191619.sdf

Formula	C₂₃H₂₂N₂O₆S
MW	454.5
InChIKey	JZRYHISHDGBJPB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	3.5185
PSA	158.57
MR	123.64
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.18064
PM7_Total_Energy_ev	-5442.46356
PM7_Electronic_Energy_ev	-47213.60429
PM7_Dipole_Debye	2.77585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	415.87
PM7_COSMO_Volue_cubic_ang	521.27
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	2.7647315566431896
OPENEYE_Name	(1~{S},3~{S})-1-[(3,4-dihydroxyphenyl)methyl]-2-formyl-6,7-dihydroxy-~{N}-(2-thienylmethyl)-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1cc(sc1)CNC(=O)C2Cc3cc(c(cc3C(N2C=O)Cc4ccc(c(c4)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)NCc1cccs1
InChI	1/C23H22N2O6S/c26-12-25-17(6-13-3-4-19(27)20(28)7-13)16-10-22(30)21(29)9-14(16)8-18(25)23(31)24-11-15-2-1-5-32-15/h1-5,7,9-10,12,17-18,27-30H,6,8,11H2,(H,24,31)/f/h24H
InChI_3D	1S/C23H22N2O6S/c26-12-25-17(6-13-3-4-19(27)20(28)7-13)16-10-22(30)21(29)9-14(16)8-18(25)23(31)24-11-15-2-1-5-32-15/h1-5,7,9-10,12,17-18,27-30H,6,8,11H2,(H,24,31)/t17-,18-/m0/s1
AuxInfo	1/1/N:1,4,2,3,8,22,7,19,5,6,23,17,11,9,16,10,20,21,12,15,13,14,18,25,24,26,28,31,29,30,27,32/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;;;d1;d5;d6s9;s2d7;s3;s5;s6d13;s7d12;d4;;;s9;s10;s18s19;s11s20;s16;s17s20s21;s18s23;d17;d18;s12;s13;s14;s15;s8s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s20;s21;s22;s22;s23;s23;s25;s28;s29;s30;s31;/rC:6.7165,-5.0024,0;-.1369,3.4517,0;-.7817,4.2161,0;6.6862,-4.0014,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;5.7744,-5.3375,0;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;5.7254,-3.7185,0;4.3535,1.4968,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.9711,2.2797,0;5.3891,-2.7767,0;3.4848,1.0014,0;5.0528,-1.835,0;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;5.1595,-4.5485,0;7.1293,-5.2845,0;-.308,2.9819,0;-1.274,4.1287,0;7.082,-3.6958,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;5.6345,-5.8176,0;4.7852,1.2445,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.9733,.077,0;2.3546,2.6004,0;1.5875,1.9589,0;4.9182,-2.9449,0;5.86,-2.6086,0;5.3765,-1.4539,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;
Duplicates	CHEMBL5191619
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191619.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191619.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191619.sdf