CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188180 (2530135)

Formula C₂₆H₂₆N₂O₇

MW 478.5

InChIKey VBLGDMOOPZHCDY-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 12

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 0.67

logP 3.4656

PSA 139.56

MR 132.255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.91998

PM7_Total_Energy_ev -5983.39268

PM7_Electronic_Energy_ev -53610.40589

PM7_Dipole_Debye 6.76339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 457.15

PM7_COSMO_Volue_cubic_ang 562.28

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -4.5275

PM7_Electronigativity_ev 4.5275

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 2.4616616128257474

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

SMILES c1cc(ccc1CNC(=O)C2Cc3cc(c(cc3C(N2C=O)Cc4ccc(c(c4)O)O)O)O)OC

Canonical_SMILES O=CN1[C@@H](Cc2c([C@@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O)C(=O)NCc1ccc(cc1)OC

InChI 1/C26H26N2O7/c1-35-18-5-2-15(3-6-18)13-27-26(34)21-10-17-11-24(32)25(33)12-19(17)20(28(21)14-29)8-16-4-7-22(30)23(31)9-16/h2-7,9,11-12,14,20-21,30-33H,8,10,13H2,1H3,(H,27,34)/f/h27H

InChI_3D 1S/C26H26N2O7/c1-35-18-5-2-15(3-6-18)13-27-26(34)21-10-17-11-24(32)25(33)12-19(17)20(28(21)14-29)8-16-4-7-22(30)23(31)9-16/h2-7,9,11-12,14,20-21,30-33H,8,10,13H2,1H3,(H,27,34)/t20-,21-/m0/s1

AuxInfo 1/1/N:24,1,2,3,4,5,6,25,9,21,7,8,26,19,12,13,10,14,11,22,23,15,18,16,17,20,28,27,29,31,34,32,33,30,35/E:(2,3)(5,6)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d7;d8s10;s1d2;s3d9;s4d5;s6;s7;s8d16;s9d15;;;s10;s11;s20s21;;s13s22;s12;s19s22s23;s20s26;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;s26;s26;s28;s31;s32;s33;s34;/rC:8.4523,-.9158,0;8.1598,.7944,0;-.1369,3.4517,0;9.4431,-.7463,0;9.1506,.9638,0;-.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;7.8157,-.1446,0;.8485,3.6222,0;9.7973,.1943,0;-.4376,5.1606,0;;0,1.0089,0;.5513,5.3407,0;4.3535,1.4968,0;5.2055,.2877,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;11.4218,-.4065,0;1.9711,2.2797,0;6.83,-.3131,0;3.4848,1.0014,0;5.8443,-.4817,0;4.3588,2.4968,0;5.5523,1.2256,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;10.783,.3629,0;8.2782,-1.3845,0;7.8399,1.1786,0;-.308,2.9819,0;9.7614,-1.132,0;9.3227,1.4333,0;-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;3.6487,-.4782,0;11.0371,-.7259,0;11.8065,-.0871,0;11.7412,-.7911,0;2.3546,2.6004,0;1.5875,1.9589,0;6.9143,-.806,0;6.7457,.1797,0;5.6709,-.9506,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;

Duplicates CHEMBL5188180

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188180.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188180.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188180.sdf

Formula	C₂₆H₂₆N₂O₇
MW	478.5
InChIKey	VBLGDMOOPZHCDY-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	12
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	0.67
logP	3.4656
PSA	139.56
MR	132.255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.91998
PM7_Total_Energy_ev	-5983.39268
PM7_Electronic_Energy_ev	-53610.40589
PM7_Dipole_Debye	6.76339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	457.15
PM7_COSMO_Volue_cubic_ang	562.28
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-4.5275
PM7_Electronigativity_ev	4.5275
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	2.4616616128257474
OPENEYE_Name	(1~{S},3~{S})-1-[(3,4-dihydroxyphenyl)methyl]-2-formyl-6,7-dihydroxy-~{N}-[(4-methoxyphenyl)methyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1cc(ccc1CNC(=O)C2Cc3cc(c(cc3C(N2C=O)Cc4ccc(c(c4)O)O)O)O)OC
Canonical_SMILES	O=CN1[C@@H](Cc2c([C@@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O)C(=O)NCc1ccc(cc1)OC
InChI	1/C26H26N2O7/c1-35-18-5-2-15(3-6-18)13-27-26(34)21-10-17-11-24(32)25(33)12-19(17)20(28(21)14-29)8-16-4-7-22(30)23(31)9-16/h2-7,9,11-12,14,20-21,30-33H,8,10,13H2,1H3,(H,27,34)/f/h27H
InChI_3D	1S/C26H26N2O7/c1-35-18-5-2-15(3-6-18)13-27-26(34)21-10-17-11-24(32)25(33)12-19(17)20(28(21)14-29)8-16-4-7-22(30)23(31)9-16/h2-7,9,11-12,14,20-21,30-33H,8,10,13H2,1H3,(H,27,34)/t20-,21-/m0/s1
AuxInfo	1/1/N:24,1,2,3,4,5,6,25,9,21,7,8,26,19,12,13,10,14,11,22,23,15,18,16,17,20,28,27,29,31,34,32,33,30,35/E:(2,3)(5,6)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d7;d8s10;s1d2;s3d9;s4d5;s6;s7;s8d16;s9d15;;;s10;s11;s20s21;;s13s22;s12;s19s22s23;s20s26;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;s26;s26;s28;s31;s32;s33;s34;/rC:8.4523,-.9158,0;8.1598,.7944,0;-.1369,3.4517,0;9.4431,-.7463,0;9.1506,.9638,0;-.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;7.8157,-.1446,0;.8485,3.6222,0;9.7973,.1943,0;-.4376,5.1606,0;;0,1.0089,0;.5513,5.3407,0;4.3535,1.4968,0;5.2055,.2877,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;11.4218,-.4065,0;1.9711,2.2797,0;6.83,-.3131,0;3.4848,1.0014,0;5.8443,-.4817,0;4.3588,2.4968,0;5.5523,1.2256,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;10.783,.3629,0;8.2782,-1.3845,0;7.8399,1.1786,0;-.308,2.9819,0;9.7614,-1.132,0;9.3227,1.4333,0;-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;3.6487,-.4782,0;11.0371,-.7259,0;11.8065,-.0871,0;11.7412,-.7911,0;2.3546,2.6004,0;1.5875,1.9589,0;6.9143,-.806,0;6.7457,.1797,0;5.6709,-.9506,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;
Duplicates	CHEMBL5188180
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188180.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188180.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188180.sdf