CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107936 (8495)

Formula C₃₂H₃₈N₄O₈

MW 606.67

InChIKey XZHLJGMSDJSWSK-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.8

logP 4.1118

PSA 157.14

MR 164.882

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.41988

PM7_Total_Energy_ev -7550.40086

PM7_Electronic_Energy_ev -76294.48892

PM7_Dipole_Debye 4.14159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -1.424

PM7_COSMO_Area_square_ang 591.77

PM7_COSMO_Volue_cubic_ang 727.85

PM7_Electron_Affinity_ev 1.424

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -5.363

PM7_Electronigativity_ev 5.363

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 3.650897308961665

OPENEYE_Name methyl 2-[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[(4-methoxybenzoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]-1,3-benzoxazole-5-carboxylate

SMILES c1cc2c(cc1C(=O)OC)nc(o2)C(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1oc2c(n1)cc(cc2)C(=O)OC)C(C)C)C(C)C

InChI 1/C32H38N4O8/c1-17(2)25(27(37)30-33-22-16-20(32(41)43-6)11-14-24(22)44-30)34-29(39)23-8-7-15-36(23)31(40)26(18(3)4)35-28(38)19-9-12-21(42-5)13-10-19/h9-14,16-18,23,25-26H,7-8,15H2,1-6H3,(H,34,39)(H,35,38)/f/h34-35H

InChI_3D 1S/C32H38N4O8/c1-17(2)25(27(37)30-33-22-16-20(32(41)43-6)11-14-24(22)44-30)34-29(39)23-8-7-15-36(23)31(40)26(18(3)4)35-28(38)19-9-12-21(42-5)13-10-19/h9-14,16-18,23,25-26H,7-8,15H2,1-6H3,(H,34,39)(H,35,38)/t23-,25-,26-/m0/s1

AuxInfo 1/1/N:23,24,25,26,27,28,19,20,2,3,1,5,6,4,21,7,31,32,8,9,12,10,22,11,29,30,16,14,17,13,18,15,33,36,35,34,39,37,40,41,38,43,44,42/E:(1,2)(3,4)(9,10)(12,13)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s7;s4d10;s5d6;;s8;s9;s13;;;;s19;s19;s17s20;;;;;;;s16;s18;s23s24s29;s25s26s30;s10d13;s18s21s22;s14s30;s17s29;d14;d15;d16;d17;d18;s11s13;s12s27;s15s28;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s31;s32;s35;s36;/rC:0,1.0058,0;10.321,3.4688,0;9.4496,4.9691,0;.868,1.5138,0;11.1902,3.9737,0;10.3188,5.474,0;.868,-.4978,0;9.4551,3.9691,0;;1.736,-.0012,0;1.736,1.0058,0;11.1935,4.9789,0;3.2858,.5023,0;8.5904,3.4668,0;-.8653,-.5013,0;5.0358,.5024,0;6.4018,1.1365,0;7.2261,2.8292,0;3.9329,3.3236,0;3.934,2.3221,0;4.8844,3.6312,0;4.8862,2.0114,0;5.1699,-1.7296,0;6.536,-2.0956,0;9.0954,1.6021,0;8.733,.2351,0;12.9255,4.9835,0;-2.5974,-.5038,0;5.5359,-.3636,0;7.7284,1.9645,0;6.0359,-1.2296,0;8.2307,1.0998,0;2.6938,-.3125,0;5.4761,2.8245,0;8.5931,2.4668,0;6.4018,.1365,0;7.7231,3.9645,0;-.8639,-1.5013,0;5.5357,1.3685,0;7.2678,1.6365,0;7.7238,3.6965,0;2.6938,1.3169,0;12.0582,5.4812,0;-1.732,-.0025,0;-.4337,1.2545,0;10.3216,2.9688,0;9.0155,5.2173,0;.868,2.0138,0;11.6232,3.7236,0;10.3159,5.974,0;.8677,-.9978,0;3.4357,3.2712,0;3.8293,3.8127,0;3.8299,1.8331,0;3.4368,2.3742,0;4.6808,4.0878,0;5.3168,3.8823,0;4.6825,1.5547,0;4.9199,-1.2966,0;5.4199,-2.1626,0;4.7369,-1.9797,0;6.103,-2.3456,0;6.786,-2.5286,0;6.9689,-1.8456,0;8.8442,2.0344,0;9.3465,1.1697,0;9.5277,1.8532,0;9.1653,.4862,0;8.3006,-.0161,0;8.9841,-.1973,0;12.6767,4.5498,0;13.1744,5.4171,0;13.3592,4.7346,0;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;5.1029,-.6136,0;7.296,1.7133,0;6.4689,-.9796,0;7.7983,.8486,0;9.0267,2.2179,0;6.8349,-.1135,0;

Duplicates CHEMBL107936

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107936.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107936.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107936.sdf

Formula	C₃₂H₃₈N₄O₈
MW	606.67
InChIKey	XZHLJGMSDJSWSK-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.8
logP	4.1118
PSA	157.14
MR	164.882
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.41988
PM7_Total_Energy_ev	-7550.40086
PM7_Electronic_Energy_ev	-76294.48892
PM7_Dipole_Debye	4.14159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-1.424
PM7_COSMO_Area_square_ang	591.77
PM7_COSMO_Volue_cubic_ang	727.85
PM7_Electron_Affinity_ev	1.424
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-5.363
PM7_Electronigativity_ev	5.363
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	3.650897308961665
OPENEYE_Name	methyl 2-[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[(4-methoxybenzoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]-1,3-benzoxazole-5-carboxylate
SMILES	c1cc2c(cc1C(=O)OC)nc(o2)C(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1oc2c(n1)cc(cc2)C(=O)OC)C(C)C)C(C)C
InChI	1/C32H38N4O8/c1-17(2)25(27(37)30-33-22-16-20(32(41)43-6)11-14-24(22)44-30)34-29(39)23-8-7-15-36(23)31(40)26(18(3)4)35-28(38)19-9-12-21(42-5)13-10-19/h9-14,16-18,23,25-26H,7-8,15H2,1-6H3,(H,34,39)(H,35,38)/f/h34-35H
InChI_3D	1S/C32H38N4O8/c1-17(2)25(27(37)30-33-22-16-20(32(41)43-6)11-14-24(22)44-30)34-29(39)23-8-7-15-36(23)31(40)26(18(3)4)35-28(38)19-9-12-21(42-5)13-10-19/h9-14,16-18,23,25-26H,7-8,15H2,1-6H3,(H,34,39)(H,35,38)/t23-,25-,26-/m0/s1
AuxInfo	1/1/N:23,24,25,26,27,28,19,20,2,3,1,5,6,4,21,7,31,32,8,9,12,10,22,11,29,30,16,14,17,13,18,15,33,36,35,34,39,37,40,41,38,43,44,42/E:(1,2)(3,4)(9,10)(12,13)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s7;s4d10;s5d6;;s8;s9;s13;;;;s19;s19;s17s20;;;;;;;s16;s18;s23s24s29;s25s26s30;s10d13;s18s21s22;s14s30;s17s29;d14;d15;d16;d17;d18;s11s13;s12s27;s15s28;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s31;s32;s35;s36;/rC:0,1.0058,0;10.321,3.4688,0;9.4496,4.9691,0;.868,1.5138,0;11.1902,3.9737,0;10.3188,5.474,0;.868,-.4978,0;9.4551,3.9691,0;;1.736,-.0012,0;1.736,1.0058,0;11.1935,4.9789,0;3.2858,.5023,0;8.5904,3.4668,0;-.8653,-.5013,0;5.0358,.5024,0;6.4018,1.1365,0;7.2261,2.8292,0;3.9329,3.3236,0;3.934,2.3221,0;4.8844,3.6312,0;4.8862,2.0114,0;5.1699,-1.7296,0;6.536,-2.0956,0;9.0954,1.6021,0;8.733,.2351,0;12.9255,4.9835,0;-2.5974,-.5038,0;5.5359,-.3636,0;7.7284,1.9645,0;6.0359,-1.2296,0;8.2307,1.0998,0;2.6938,-.3125,0;5.4761,2.8245,0;8.5931,2.4668,0;6.4018,.1365,0;7.7231,3.9645,0;-.8639,-1.5013,0;5.5357,1.3685,0;7.2678,1.6365,0;7.7238,3.6965,0;2.6938,1.3169,0;12.0582,5.4812,0;-1.732,-.0025,0;-.4337,1.2545,0;10.3216,2.9688,0;9.0155,5.2173,0;.868,2.0138,0;11.6232,3.7236,0;10.3159,5.974,0;.8677,-.9978,0;3.4357,3.2712,0;3.8293,3.8127,0;3.8299,1.8331,0;3.4368,2.3742,0;4.6808,4.0878,0;5.3168,3.8823,0;4.6825,1.5547,0;4.9199,-1.2966,0;5.4199,-2.1626,0;4.7369,-1.9797,0;6.103,-2.3456,0;6.786,-2.5286,0;6.9689,-1.8456,0;8.8442,2.0344,0;9.3465,1.1697,0;9.5277,1.8532,0;9.1653,.4862,0;8.3006,-.0161,0;8.9841,-.1973,0;12.6767,4.5498,0;13.1744,5.4171,0;13.3592,4.7346,0;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;5.1029,-.6136,0;7.296,1.7133,0;6.4689,-.9796,0;7.7983,.8486,0;9.0267,2.2179,0;6.8349,-.1135,0;
Duplicates	CHEMBL107936
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107936.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107936.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107936.sdf