CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197148 (2540000)

Formula C₃₈H₃₅N₃O₁₀

MW 693.71

InChIKey NXPKXZJAUAFUFI-IHBONYPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 92

Rotat_Bonds 13

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 4.05

logP 5.4012

PSA 173.74

MR 183.413

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.48474

PM7_Total_Energy_ev -8649.72296

PM7_Electronic_Energy_ev -91368.83034

PM7_Dipole_Debye 10.88278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 651.83

PM7_COSMO_Volue_cubic_ang 789.06

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 2.5984386755990725

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]phenyl]methylamino]-3-oxo-propanoate

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

Canonical_SMILES COc1cc(cc(c1OC(=O)CC(=O)NCc1ccc(cc1)C(=O)Nc1ccccc1N)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2

InChI 1/C38H35N3O10/c1-46-30-13-23(34-25-15-29-28(49-19-50-29)12-22(25)11-24-18-48-38(45)35(24)34)14-31(47-2)36(30)51-33(43)16-32(42)40-17-20-7-9-21(10-8-20)37(44)41-27-6-4-3-5-26(27)39/h3-10,12-15,24,34-35H,11,16-19,39H2,1-2H3,(H,40,42)(H,41,44)/f/h40-41H

InChI_3D 1S/C38H35N3O10/c1-46-30-13-23(34-25-15-29-28(49-19-50-29)12-22(25)11-24-18-48-38(45)35(24)34)14-31(47-2)36(30)51-33(43)16-32(42)40-17-20-7-9-21(10-8-20)37(44)41-27-6-4-3-5-26(27)39/h3-10,12-15,24,34-35H,11,16-19,39H2,1-2H3,(H,40,42)(H,41,44)/t24-,34+,35-/m0/s1

AuxInfo 1/1/N:35,36,1,2,7,8,5,6,3,4,29,9,11,12,10,38,37,30,31,17,13,14,16,34,15,18,19,20,21,22,23,27,28,32,33,24,26,25,39,41,40,44,45,43,42,50,51,48,46,47,49/E:(1,2)(7,8)(9,10)(13,14)(30,31)(46,47)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;;;s3d4;d9;d10s14;d11s12;s5d6;d7;d8s18;s9;s10d20;s11;d12;d22s23;;s13;;;s14;;;s15s16;s25s32;s29s30s33;;;s17;s27s28;s18;s19s26;s27s37;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;s39;s40;s41;/rC:.4292,10.4173,0;.0887,9.477,0;-4.2048,7.8463,0;-4.504,9.5553,0;-5.195,7.673,0;-5.4941,9.382,0;-.2104,11.1861,0;-.9014,9.3037,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9393,3.3127,0;-6.2698,2.1991,0;-3.8643,8.7866,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2852,2.3744,0;-5.8446,8.4399,0;-1.2006,11.0127,0;-1.5511,10.0707,0;-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;-2.8793,8.959,0;-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;-6.8296,8.2675,0;-7.516,6.389,0;-1.8401,11.7815,0;-2.5361,9.8983,0;-7.8147,8.0951,0;-6.3063,1.7933,0;-2.2375,8.1922,0;-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;.9217,10.5035,0;.4102,9.0941,0;-3.8833,7.4633,0;-4.3317,10.0247,0;-5.3652,7.2028,0;-5.8139,9.7664,0;-.0382,11.6554,0;-1.0716,8.8336,0;-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;-6.7434,7.775,0;-6.9159,8.76,0;-7.8994,6.0681,0;-7.1326,6.7099,0;-2.3329,11.6967,0;-1.6672,12.2506,0;-2.857,10.2817,0;-8.1356,8.4785,0;

Duplicates CHEMBL5197148

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197148.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197148.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197148.sdf

Formula	C₃₈H₃₅N₃O₁₀
MW	693.71
InChIKey	NXPKXZJAUAFUFI-IHBONYPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	92
Rotat_Bonds	13
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	4.05
logP	5.4012
PSA	173.74
MR	183.413
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.48474
PM7_Total_Energy_ev	-8649.72296
PM7_Electronic_Energy_ev	-91368.83034
PM7_Dipole_Debye	10.88278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	651.83
PM7_COSMO_Volue_cubic_ang	789.06
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	2.5984386755990725
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]phenyl]methylamino]-3-oxo-propanoate
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CNC(=O)CC(=O)Oc3c(cc(cc3OC)C4c5cc6c(cc5CC7C4C(=O)OC7)OCO6)OC
Canonical_SMILES	COc1cc(cc(c1OC(=O)CC(=O)NCc1ccc(cc1)C(=O)Nc1ccccc1N)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2
InChI	1/C38H35N3O10/c1-46-30-13-23(34-25-15-29-28(49-19-50-29)12-22(25)11-24-18-48-38(45)35(24)34)14-31(47-2)36(30)51-33(43)16-32(42)40-17-20-7-9-21(10-8-20)37(44)41-27-6-4-3-5-26(27)39/h3-10,12-15,24,34-35H,11,16-19,39H2,1-2H3,(H,40,42)(H,41,44)/f/h40-41H
InChI_3D	1S/C38H35N3O10/c1-46-30-13-23(34-25-15-29-28(49-19-50-29)12-22(25)11-24-18-48-38(45)35(24)34)14-31(47-2)36(30)51-33(43)16-32(42)40-17-20-7-9-21(10-8-20)37(44)41-27-6-4-3-5-26(27)39/h3-10,12-15,24,34-35H,11,16-19,39H2,1-2H3,(H,40,42)(H,41,44)/t24-,34+,35-/m0/s1
AuxInfo	1/1/N:35,36,1,2,7,8,5,6,3,4,29,9,11,12,10,38,37,30,31,17,13,14,16,34,15,18,19,20,21,22,23,27,28,32,33,24,26,25,39,41,40,44,45,43,42,50,51,48,46,47,49/E:(1,2)(7,8)(9,10)(13,14)(30,31)(46,47)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;;;;s3d4;d9;d10s14;d11s12;s5d6;d7;d8s18;s9;s10d20;s11;d12;d22s23;;s13;;;s14;;;s15s16;s25s32;s29s30s33;;;s17;s27s28;s18;s19s26;s27s37;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;s39;s40;s41;/rC:.4292,10.4173,0;.0887,9.477,0;-4.2048,7.8463,0;-4.504,9.5553,0;-5.195,7.673,0;-5.4941,9.382,0;-.2104,11.1861,0;-.9014,9.3037,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9393,3.3127,0;-6.2698,2.1991,0;-3.8643,8.7866,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2852,2.3744,0;-5.8446,8.4399,0;-1.2006,11.0127,0;-1.5511,10.0707,0;-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;-2.8793,8.959,0;-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;-6.8296,8.2675,0;-7.516,6.389,0;-1.8401,11.7815,0;-2.5361,9.8983,0;-7.8147,8.0951,0;-6.3063,1.7933,0;-2.2375,8.1922,0;-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;.9217,10.5035,0;.4102,9.0941,0;-3.8833,7.4633,0;-4.3317,10.0247,0;-5.3652,7.2028,0;-5.8139,9.7664,0;-.0382,11.6554,0;-1.0716,8.8336,0;-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;-6.7434,7.775,0;-6.9159,8.76,0;-7.8994,6.0681,0;-7.1326,6.7099,0;-2.3329,11.6967,0;-1.6672,12.2506,0;-2.857,10.2817,0;-8.1356,8.4785,0;
Duplicates	CHEMBL5197148
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197148.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197148.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197148.sdf