CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196113 (2538866)

Formula C₂₅H₂₄N₂O₆

MW 448.47

InChIKey PJFFNZOUQYPFIM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

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 0.82

logP 3.457

PSA 130.33

MR 125.763

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.7085

PM7_Total_Energy_ev -5538.46117

PM7_Electronic_Energy_ev -48673.35205

PM7_Dipole_Debye 7.55195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 428.85

PM7_COSMO_Volue_cubic_ang 530.41

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.466799356739209

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

SMILES c1ccc(cc1)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)NCc1ccccc1

InChI 1/C25H24N2O6/c28-14-27-19(8-16-6-7-21(29)22(30)9-16)18-12-24(32)23(31)11-17(18)10-20(27)25(33)26-13-15-4-2-1-3-5-15/h1-7,9,11-12,14,19-20,29-32H,8,10,13H2,(H,26,33)/f/h26H

InChI_3D 1S/C25H24N2O6/c28-14-27-19(8-16-6-7-21(29)22(30)9-16)18-12-24(32)23(31)11-17(18)10-20(27)25(33)26-13-15-4-2-1-3-5-15/h1-7,9,11-12,14,19-20,29-32H,8,10,13H2,(H,26,33)/t19-,20-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,24,10,21,8,9,25,19,13,14,11,12,22,23,15,18,16,17,20,27,26,28,30,33,31,32,29/E:(2,3)(4,5)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d8;d9s11;d4s5;s6d10;s7;s8;s9d16;s10d15;;;s11;s12;s20s21;s14s22;s13;s19s22s23;s20s25;d19;d20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s22;s23;s24;s24;s25;s25;s27;s30;s31;s32;s33;/rC:6.4016,-5.6118,0;5.4173,-5.435,0;7.0512,-4.8515,0;5.0792,-4.4884,0;6.7131,-3.9049,0;-.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;5.7254,-3.7185,0;.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;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;6.5697,-6.0826,0;5.0941,-5.8165,0;7.5429,-4.942,0;4.5871,-4.4,0;7.038,-3.5247,0;-.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;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 CHEMBL5196113

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196113.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196113.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196113.sdf

Formula	C₂₅H₂₄N₂O₆
MW	448.47
InChIKey	PJFFNZOUQYPFIM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
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	0.82
logP	3.457
PSA	130.33
MR	125.763
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.7085
PM7_Total_Energy_ev	-5538.46117
PM7_Electronic_Energy_ev	-48673.35205
PM7_Dipole_Debye	7.55195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	428.85
PM7_COSMO_Volue_cubic_ang	530.41
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.466799356739209
OPENEYE_Name	(1~{S},3~{S})-~{N}-benzyl-1-[(3,4-dihydroxyphenyl)methyl]-2-formyl-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1ccc(cc1)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)NCc1ccccc1
InChI	1/C25H24N2O6/c28-14-27-19(8-16-6-7-21(29)22(30)9-16)18-12-24(32)23(31)11-17(18)10-20(27)25(33)26-13-15-4-2-1-3-5-15/h1-7,9,11-12,14,19-20,29-32H,8,10,13H2,(H,26,33)/f/h26H
InChI_3D	1S/C25H24N2O6/c28-14-27-19(8-16-6-7-21(29)22(30)9-16)18-12-24(32)23(31)11-17(18)10-20(27)25(33)26-13-15-4-2-1-3-5-15/h1-7,9,11-12,14,19-20,29-32H,8,10,13H2,(H,26,33)/t19-,20-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,24,10,21,8,9,25,19,13,14,11,12,22,23,15,18,16,17,20,27,26,28,30,33,31,32,29/E:(2,3)(4,5)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d8;d9s11;d4s5;s6d10;s7;s8;s9d16;s10d15;;;s11;s12;s20s21;s14s22;s13;s19s22s23;s20s25;d19;d20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s22;s23;s24;s24;s25;s25;s27;s30;s31;s32;s33;/rC:6.4016,-5.6118,0;5.4173,-5.435,0;7.0512,-4.8515,0;5.0792,-4.4884,0;6.7131,-3.9049,0;-.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;5.7254,-3.7185,0;.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;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;6.5697,-6.0826,0;5.0941,-5.8165,0;7.5429,-4.942,0;4.5871,-4.4,0;7.038,-3.5247,0;-.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;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	CHEMBL5196113
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196113.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196113.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196113.sdf