CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194137 (2536713)

Formula C₂₅H₂₄N₂O₇

MW 464.47

InChIKey PEQFVDUOYNTNPA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 3.47

PSA 139.56

MR 128.986

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.03677

PM7_Total_Energy_ev -5833.43012

PM7_Electronic_Energy_ev -50356.79548

PM7_Dipole_Debye 6.28893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 446.19

PM7_COSMO_Volue_cubic_ang 535.75

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -4.5755

PM7_Electronigativity_ev 4.5755

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 2.5250512905560245

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

SMILES c1cc(c(cc1CC2c3cc(c(cc3CC(N2C=O)C(=O)Nc4ccc(cc4)OC)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)Nc1ccc(cc1)OC

InChI 1/C25H24N2O7/c1-34-17-5-3-16(4-6-17)26-25(33)20-10-15-11-23(31)24(32)12-18(15)19(27(20)13-28)8-14-2-7-21(29)22(30)9-14/h2-7,9,11-13,19-20,29-32H,8,10H2,1H3,(H,26,33)/f/h26H

InChI_3D 1S/C25H24N2O7/c1-34-17-5-3-16(4-6-17)26-25(33)20-10-15-11-23(31)24(32)12-18(15)19(27(20)13-28)8-14-2-7-21(29)22(30)9-14/h2-7,9,11-13,19-20,29-32H,8,10H2,1H3,(H,26,33)/t19-,20-/m0/s1

AuxInfo 1/1/N:24,1,2,3,5,6,4,25,9,21,7,8,19,12,10,13,14,11,22,23,15,18,16,17,20,27,26,28,30,33,31,32,29,34/E:(3,4)(5,6)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;d7;d8s10;s1d9;s2d3;s5d6;s4;s7;s8d16;s9d15;;;s10;s11;s20s21;;s12s22;s19s22s23;s13s20;d19;d20;s15;s16;s17;s18;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s21;s22;s23;s24;s24;s24;s25;s25;s27;s30;s31;s32;s33;/rC:-.1369,3.4517,0;6.3734,-2.9535,0;4.7395,-3.537,0;-.7817,4.2161,0;6.7115,-3.9001,0;5.0775,-4.4836,0;.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;5.3891,-2.7767,0;6.0652,-4.67,0;-.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;7.3853,-5.7914,0;1.9711,2.2797,0;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;6.4016,-5.6118,0;-.308,2.9819,0;6.6965,-2.572,0;4.2477,-3.4465,0;-1.274,4.1287,0;7.2036,-3.9885,0;4.7527,-4.8638,0;.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;7.4751,-5.2995,0;7.2955,-6.2833,0;7.8772,-5.8812,0;2.3546,2.6004,0;1.5875,1.9589,0;5.3765,-1.4539,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;

Duplicates CHEMBL5194137

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194137.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194137.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194137.sdf

Formula	C₂₅H₂₄N₂O₇
MW	464.47
InChIKey	PEQFVDUOYNTNPA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	3.47
PSA	139.56
MR	128.986
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.03677
PM7_Total_Energy_ev	-5833.43012
PM7_Electronic_Energy_ev	-50356.79548
PM7_Dipole_Debye	6.28893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	446.19
PM7_COSMO_Volue_cubic_ang	535.75
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-4.5755
PM7_Electronigativity_ev	4.5755
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	2.5250512905560245
OPENEYE_Name	(1~{S},3~{S})-1-[(3,4-dihydroxyphenyl)methyl]-2-formyl-6,7-dihydroxy-~{N}-(4-methoxyphenyl)-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CC(N2C=O)C(=O)Nc4ccc(cc4)OC)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)Nc1ccc(cc1)OC
InChI	1/C25H24N2O7/c1-34-17-5-3-16(4-6-17)26-25(33)20-10-15-11-23(31)24(32)12-18(15)19(27(20)13-28)8-14-2-7-21(29)22(30)9-14/h2-7,9,11-13,19-20,29-32H,8,10H2,1H3,(H,26,33)/f/h26H
InChI_3D	1S/C25H24N2O7/c1-34-17-5-3-16(4-6-17)26-25(33)20-10-15-11-23(31)24(32)12-18(15)19(27(20)13-28)8-14-2-7-21(29)22(30)9-14/h2-7,9,11-13,19-20,29-32H,8,10H2,1H3,(H,26,33)/t19-,20-/m0/s1
AuxInfo	1/1/N:24,1,2,3,5,6,4,25,9,21,7,8,19,12,10,13,14,11,22,23,15,18,16,17,20,27,26,28,30,33,31,32,29,34/E:(3,4)(5,6)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;d7;d8s10;s1d9;s2d3;s5d6;s4;s7;s8d16;s9d15;;;s10;s11;s20s21;;s12s22;s19s22s23;s13s20;d19;d20;s15;s16;s17;s18;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s21;s22;s23;s24;s24;s24;s25;s25;s27;s30;s31;s32;s33;/rC:-.1369,3.4517,0;6.3734,-2.9535,0;4.7395,-3.537,0;-.7817,4.2161,0;6.7115,-3.9001,0;5.0775,-4.4836,0;.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;5.3891,-2.7767,0;6.0652,-4.67,0;-.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;7.3853,-5.7914,0;1.9711,2.2797,0;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;6.4016,-5.6118,0;-.308,2.9819,0;6.6965,-2.572,0;4.2477,-3.4465,0;-1.274,4.1287,0;7.2036,-3.9885,0;4.7527,-4.8638,0;.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;7.4751,-5.2995,0;7.2955,-6.2833,0;7.8772,-5.8812,0;2.3546,2.6004,0;1.5875,1.9589,0;5.3765,-1.4539,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;
Duplicates	CHEMBL5194137
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194137.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194137.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194137.sdf