CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191354 (2533669)

Formula C₃₇H₃₃N₃O₁₀

MW 679.68

InChIKey RUZISCYMEUSGBU-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 89

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.99

logP 5.4056

PSA 173.74

MR 180.144

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.12974

PM7_Total_Energy_ev -8499.91404

PM7_Electronic_Energy_ev -86418.12438

PM7_Dipole_Debye 11.04597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.193

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 632.21

PM7_COSMO_Volue_cubic_ang 760.47

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 8.193

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -4.341

PM7_Electronigativity_ev 4.341

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 2.446038551401869

OPENEYE_Name [4-[(5~{R},5~{a}~{R},8~{a}~{R})-6-oxo-5~{a},8,8~{a},9-tetrahydro-5~{H}-isobenzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxy-phenyl] 3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxo-propanoate

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)NC(=O)CC(=O)Oc3c(cc(cc3OC)C4c5cc6c(cc5CC7C4C(=O)OC7)OCO6)OC

Canonical_SMILES COc1cc(cc(c1OC(=O)CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1N)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2

InChI 1/C37H33N3O10/c1-45-29-13-21(33-24-15-28-27(48-18-49-28)12-20(24)11-22-17-47-37(44)34(22)33)14-30(46-2)35(29)50-32(42)16-31(41)39-23-9-7-19(8-10-23)36(43)40-26-6-4-3-5-25(26)38/h3-10,12-15,22,33-34H,11,16-18,38H2,1-2H3,(H,39,41)(H,40,43)/f/h39-40H

InChI_3D 1S/C37H33N3O10/c1-45-29-13-21(33-24-15-28-27(48-18-49-28)12-20(24)11-22-17-47-37(44)34(22)33)14-30(46-2)35(29)50-32(42)16-31(41)39-23-9-7-19(8-10-23)36(43)40-26-6-4-3-5-25(26)38/h3-10,12-15,22,33-34H,11,16-18,38H2,1-2H3,(H,39,41)(H,40,43)/t22-,33+,34-/m0/s1

AuxInfo 1/1/N:35,36,1,2,5,6,3,4,7,8,29,9,11,12,10,37,30,31,13,14,16,34,17,15,18,19,20,21,22,23,27,28,32,33,24,26,25,38,40,39,43,44,42,41,49,50,47,45,46,48/E:(1,2)(7,8)(9,10)(13,14)(29,30)(45,46)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;;s3d4;d9;d10s14;d11s12;s7d8;d5;d6s18;s9;s10d20;s11;d12;d22s23;;s13;;;s14;;;s15s16;s25s32;s29s30s33;;;s27s28;s18;s19s26;s17s27;d25;d26;d27;d28;s20s31;s21s31;s25s30;s24s28;s22s35;s23s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s40;/rC:-11.9777,14.4182,0;-12.3236,13.4799,0;-10.0928,9.4653,0;-8.7623,10.5789,0;-10.9931,14.5935,0;-11.6784,12.7091,0;-9.4476,8.6945,0;-8.1171,9.8081,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9393,3.3127,0;-6.2698,2.1991,0;-9.7468,10.4036,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2852,2.3744,0;-8.4565,8.8619,0;-10.3479,13.8227,0;-10.6873,12.8766,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5845,4.0835,0;-6.9149,2.9699,0;-6.5755,3.916,0;-5.9974,.8422,0;-10.3887,11.1705,0;-8.1579,7.1558,0;-6.8742,5.6222,0;-4.162,-.9852,0;-5.9975,-.7992,0;;-4.162,1.0324,0;-5.0327,.5285,0;-5.0327,-.4858,0;-4.253,5.1913,0;-8.5435,3.5595,0;-7.516,6.389,0;-9.3634,13.998,0;-10.0455,12.1097,0;-7.8147,8.0951,0;-6.3063,1.7933,0;-11.3737,10.998,0;-9.1429,6.9834,0;-5.8892,5.7946,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-7.2174,4.6829,0;-5.2385,5.0218,0;-7.8994,2.7946,0;-12.2986,14.8017,0;-12.8162,13.3944,0;-10.5854,9.3798,0;-8.5914,11.0488,0;-10.8222,15.0634,0;-11.8514,12.24,0;-9.6206,8.2254,0;-7.6249,9.8957,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-4.4466,3.3982,0;-6.4407,1.7292,0;-3.8404,-1.3681,0;-4.4828,-1.3688,0;-5.7941,-1.256,0;-6.4305,-1.0492,0;.374,.3319,0;.3691,-.3373,0;-3.8393,1.4143,0;-4.5996,.2787,0;-5.4372,-.1919,0;-4.1682,4.6985,0;-4.3377,5.684,0;-3.7602,5.276,0;-8.1611,3.8816,0;-8.926,3.2375,0;-8.8656,3.942,0;-7.8994,6.0681,0;-7.1326,6.7099,0;-9.0414,13.6155,0;-9.1932,14.4682,0;-9.553,12.1959,0;-7.3222,8.1813,0;

Duplicates CHEMBL5191354

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191354.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191354.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191354.sdf

Formula	C₃₇H₃₃N₃O₁₀
MW	679.68
InChIKey	RUZISCYMEUSGBU-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	89
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.99
logP	5.4056
PSA	173.74
MR	180.144
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.12974
PM7_Total_Energy_ev	-8499.91404
PM7_Electronic_Energy_ev	-86418.12438
PM7_Dipole_Debye	11.04597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.193
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	632.21
PM7_COSMO_Volue_cubic_ang	760.47
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	8.193
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-4.341
PM7_Electronigativity_ev	4.341
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	2.446038551401869
OPENEYE_Name	[4-[(5~{R},5~{a}~{R},8~{a}~{R})-6-oxo-5~{a},8,8~{a},9-tetrahydro-5~{H}-isobenzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxy-phenyl] 3-[4-[(2-aminophenyl)carbamoyl]anilino]-3-oxo-propanoate
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)NC(=O)CC(=O)Oc3c(cc(cc3OC)C4c5cc6c(cc5CC7C4C(=O)OC7)OCO6)OC
Canonical_SMILES	COc1cc(cc(c1OC(=O)CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1N)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2
InChI	1/C37H33N3O10/c1-45-29-13-21(33-24-15-28-27(48-18-49-28)12-20(24)11-22-17-47-37(44)34(22)33)14-30(46-2)35(29)50-32(42)16-31(41)39-23-9-7-19(8-10-23)36(43)40-26-6-4-3-5-25(26)38/h3-10,12-15,22,33-34H,11,16-18,38H2,1-2H3,(H,39,41)(H,40,43)/f/h39-40H
InChI_3D	1S/C37H33N3O10/c1-45-29-13-21(33-24-15-28-27(48-18-49-28)12-20(24)11-22-17-47-37(44)34(22)33)14-30(46-2)35(29)50-32(42)16-31(41)39-23-9-7-19(8-10-23)36(43)40-26-6-4-3-5-25(26)38/h3-10,12-15,22,33-34H,11,16-18,38H2,1-2H3,(H,39,41)(H,40,43)/t22-,33+,34-/m0/s1
AuxInfo	1/1/N:35,36,1,2,5,6,3,4,7,8,29,9,11,12,10,37,30,31,13,14,16,34,17,15,18,19,20,21,22,23,27,28,32,33,24,26,25,38,40,39,43,44,42,41,49,50,47,45,46,48/E:(1,2)(7,8)(9,10)(13,14)(29,30)(45,46)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;;s3d4;d9;d10s14;d11s12;s7d8;d5;d6s18;s9;s10d20;s11;d12;d22s23;;s13;;;s14;;;s15s16;s25s32;s29s30s33;;;s27s28;s18;s19s26;s17s27;d25;d26;d27;d28;s20s31;s21s31;s25s30;s24s28;s22s35;s23s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s40;/rC:-11.9777,14.4182,0;-12.3236,13.4799,0;-10.0928,9.4653,0;-8.7623,10.5789,0;-10.9931,14.5935,0;-11.6784,12.7091,0;-9.4476,8.6945,0;-8.1171,9.8081,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9393,3.3127,0;-6.2698,2.1991,0;-9.7468,10.4036,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2852,2.3744,0;-8.4565,8.8619,0;-10.3479,13.8227,0;-10.6873,12.8766,0;-1.5555,-.4928,0;-1.5481,.5155,0;-5.5845,4.0835,0;-6.9149,2.9699,0;-6.5755,3.916,0;-5.9974,.8422,0;-10.3887,11.1705,0;-8.1579,7.1558,0;-6.8742,5.6222,0;-4.162,-.9852,0;-5.9975,-.7992,0;;-4.162,1.0324,0;-5.0327,.5285,0;-5.0327,-.4858,0;-4.253,5.1913,0;-8.5435,3.5595,0;-7.516,6.389,0;-9.3634,13.998,0;-10.0455,12.1097,0;-7.8147,8.0951,0;-6.3063,1.7933,0;-11.3737,10.998,0;-9.1429,6.9834,0;-5.8892,5.7946,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-7.2174,4.6829,0;-5.2385,5.0218,0;-7.8994,2.7946,0;-12.2986,14.8017,0;-12.8162,13.3944,0;-10.5854,9.3798,0;-8.5914,11.0488,0;-10.8222,15.0634,0;-11.8514,12.24,0;-9.6206,8.2254,0;-7.6249,9.8957,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-4.4466,3.3982,0;-6.4407,1.7292,0;-3.8404,-1.3681,0;-4.4828,-1.3688,0;-5.7941,-1.256,0;-6.4305,-1.0492,0;.374,.3319,0;.3691,-.3373,0;-3.8393,1.4143,0;-4.5996,.2787,0;-5.4372,-.1919,0;-4.1682,4.6985,0;-4.3377,5.684,0;-3.7602,5.276,0;-8.1611,3.8816,0;-8.926,3.2375,0;-8.8656,3.942,0;-7.8994,6.0681,0;-7.1326,6.7099,0;-9.0414,13.6155,0;-9.1932,14.4682,0;-9.553,12.1959,0;-7.3222,8.1813,0;
Duplicates	CHEMBL5191354
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191354.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191354.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191354.sdf