CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111958_p0 (13074)

Formula C₃₉H₅₆N₆O₉

MW 752.91

InChIKey XCAAQMRCLAUNPI-BGQIDQJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 54

Number_Rings 3

Number_Bonds 112

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 15

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.31

logP 3.7561

PSA 218.49

MR 204.409

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.48818

PM7_Total_Energy_ev -9323.49279

PM7_Electronic_Energy_ev -111193.23876

PM7_Dipole_Debye 6.23444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev 0.01

PM7_COSMO_Area_square_ang 735.96

PM7_COSMO_Volue_cubic_ang 960.51

PM7_Electron_Affinity_ev -0.01

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 8.868

PM7_Global_Hardness_ev 4.434

PM7_Global_Softness_ev 0.2255299954894001

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -1.1085

PM7_Electrophilicity_ev 2.2070112764997747

OPENEYE_Name methyl (2~{S})-2-[[(2~{S},3~{S})-2-[[(1~{S},2~{S})-1-[(2~{R},3~{S})-3-[[(2~{S})-4-amino-2-(benzyloxycarbonylamino)-4-oxo-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate

SMILES c1ccc(cc1)CC(C(CN2CCCC2C(=O)NC(C(=O)NC(C(=O)OC)C(C)C)C(C)CC)O)NC(=O)C(CC(=O)N)NC(=O)OCc3ccccc3

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OC)C(C)C)NC(=O)[C@@H]1CCCN1C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(=O)N)Cc1ccccc1)O)C

InChI 1/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/f/h41-44H,40H2

InChI_3D 1S/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/t25-,28-,29-,30-,31+,33-,34-/m0/s1

AuxInfo 1/1/N:23,24,25,26,27,31,1,2,3,4,5,6,19,7,8,9,10,20,21,28,30,32,29,36,37,11,12,38,34,22,39,14,35,33,16,13,15,17,18,41,44,45,43,42,40,52,47,49,46,48,50,51,53,54/E:(2,3)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s19;s19;s13s20;;;;;;s11;s12;s14;s23;;s15;s16s30;s17;s24s25s35;s26s31s33;s28;s32s38;s21s22s32;s14;s13s33;s15s35;s16s38;s18s34;d13;d14;d15;d16;d17;d18;s39;s17s27;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s41;s41;s42;s43;s44;s45;s52;/rC:-3.2657,5.5368,0;7.3271,9.9243,0;-2.7695,6.4051,0;-2.7669,4.6701,0;7.3316,8.9242,0;6.4618,10.4255,0;-1.7643,6.4066,0;-1.7617,4.6716,0;6.4618,8.4203,0;5.592,9.9215,0;-1.2553,5.5399,0;5.5876,8.9164,0;2.1899,2.4664,0;4.9949,5.4155,0;2.8224,1.0997,0;1.9949,5.4109,0;4.1878,.4643,0;3.8586,6.9138,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.2887,3.096,0;4.0514,-1.7676,0;2.685,-2.1322,0;5.0546,1.2313,0;5.6869,-.4033,0;.4947,5.5426,0;4.7224,8.4151,0;3.9949,5.414,0;5.4221,2.5969,0;.4993,2.5426,0;3.689,1.5988,0;2.9949,5.4124,0;3.6869,-.4012,0;3.1859,-1.2667,0;4.5555,2.0979,0;.4962,4.5426,0;.4977,3.5426,0;.5008,1.5426,0;5.4962,4.5502,0;3.1899,2.4653,0;2.8214,.0997,0;1.4962,4.5441,0;2.9934,6.4124,0;1.6908,3.333,0;5.4936,6.2823,0;1.9569,1.6006,0;1.4936,6.2762,0;3.6887,1.3308,0;4.7254,6.4151,0;-.5023,3.5411,0;5.1878,.4632,0;3.8571,7.9138,0;-3.7657,5.5361,0;7.7598,10.1749,0;-3.0208,6.8374,0;-3.0169,4.2371,0;7.7653,8.6755,0;6.4617,10.9255,0;-1.5163,6.8408,0;-1.5123,4.2383,0;6.464,7.9203,0;5.1593,10.1722,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.5382,2.6627,0;6.0391,3.5293,0;6.7219,3.3456,0;3.801,-2.2004,0;4.3019,-1.3349,0;4.4842,-2.0181,0;3.1178,-2.3827,0;2.2523,-1.8817,0;2.4346,-2.5649,0;4.6213,.9818,0;5.4879,1.4809,0;5.3042,.798,0;6.1201,-.1538,0;5.2536,-.6529,0;5.9364,-.8366,0;.9947,5.5434,0;.4939,6.0426,0;4.973,7.9825,0;4.4717,8.8477,0;3.9957,4.914,0;3.9941,5.914,0;5.6716,2.1637,0;5.1726,3.0302,0;.9993,2.5434,0;-.0007,2.5418,0;3.9385,1.1655,0;2.9957,4.9124,0;4.1196,-.6517,0;2.7532,-1.0162,0;4.306,2.5311,0;-.0038,4.5418,0;.9977,3.5434,0;5.2469,4.1168,0;5.9962,4.551,0;3.4404,2.8981,0;2.3881,-.1498,0;1.7469,4.1115,0;2.56,6.6618,0;-.7516,3.1077,0;

Duplicates CHEMBL111958_p0;CHEMBL321377_p0;CHEMBL1790971_s0_p0;CHEMBL3349498_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111958_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111958_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111958_p0.sdf

Formula	C₃₉H₅₆N₆O₉
MW	752.91
InChIKey	XCAAQMRCLAUNPI-BGQIDQJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	54
Number_Rings	3
Number_Bonds	112
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	15
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.31
logP	3.7561
PSA	218.49
MR	204.409
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.48818
PM7_Total_Energy_ev	-9323.49279
PM7_Electronic_Energy_ev	-111193.23876
PM7_Dipole_Debye	6.23444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	0.01
PM7_COSMO_Area_square_ang	735.96
PM7_COSMO_Volue_cubic_ang	960.51
PM7_Electron_Affinity_ev	-0.01
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	8.868
PM7_Global_Hardness_ev	4.434
PM7_Global_Softness_ev	0.2255299954894001
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-1.1085
PM7_Electrophilicity_ev	2.2070112764997747
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S},3~{S})-2-[[(1~{S},2~{S})-1-[(2~{R},3~{S})-3-[[(2~{S})-4-amino-2-(benzyloxycarbonylamino)-4-oxo-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate
SMILES	c1ccc(cc1)CC(C(CN2CCCC2C(=O)NC(C(=O)NC(C(=O)OC)C(C)C)C(C)CC)O)NC(=O)C(CC(=O)N)NC(=O)OCc3ccccc3
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OC)C(C)C)NC(=O)[C@@H]1CCCN1C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(=O)N)Cc1ccccc1)O)C
InChI	1/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/f/h41-44H,40H2
InChI_3D	1S/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/t25-,28-,29-,30-,31+,33-,34-/m0/s1
AuxInfo	1/1/N:23,24,25,26,27,31,1,2,3,4,5,6,19,7,8,9,10,20,21,28,30,32,29,36,37,11,12,38,34,22,39,14,35,33,16,13,15,17,18,41,44,45,43,42,40,52,47,49,46,48,50,51,53,54/E:(2,3)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;s19;s19;s13s20;;;;;;s11;s12;s14;s23;;s15;s16s30;s17;s24s25s35;s26s31s33;s28;s32s38;s21s22s32;s14;s13s33;s15s35;s16s38;s18s34;d13;d14;d15;d16;d17;d18;s39;s17s27;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s41;s41;s42;s43;s44;s45;s52;/rC:-3.2657,5.5368,0;7.3271,9.9243,0;-2.7695,6.4051,0;-2.7669,4.6701,0;7.3316,8.9242,0;6.4618,10.4255,0;-1.7643,6.4066,0;-1.7617,4.6716,0;6.4618,8.4203,0;5.592,9.9215,0;-1.2553,5.5399,0;5.5876,8.9164,0;2.1899,2.4664,0;4.9949,5.4155,0;2.8224,1.0997,0;1.9949,5.4109,0;4.1878,.4643,0;3.8586,6.9138,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.2887,3.096,0;4.0514,-1.7676,0;2.685,-2.1322,0;5.0546,1.2313,0;5.6869,-.4033,0;.4947,5.5426,0;4.7224,8.4151,0;3.9949,5.414,0;5.4221,2.5969,0;.4993,2.5426,0;3.689,1.5988,0;2.9949,5.4124,0;3.6869,-.4012,0;3.1859,-1.2667,0;4.5555,2.0979,0;.4962,4.5426,0;.4977,3.5426,0;.5008,1.5426,0;5.4962,4.5502,0;3.1899,2.4653,0;2.8214,.0997,0;1.4962,4.5441,0;2.9934,6.4124,0;1.6908,3.333,0;5.4936,6.2823,0;1.9569,1.6006,0;1.4936,6.2762,0;3.6887,1.3308,0;4.7254,6.4151,0;-.5023,3.5411,0;5.1878,.4632,0;3.8571,7.9138,0;-3.7657,5.5361,0;7.7598,10.1749,0;-3.0208,6.8374,0;-3.0169,4.2371,0;7.7653,8.6755,0;6.4617,10.9255,0;-1.5163,6.8408,0;-1.5123,4.2383,0;6.464,7.9203,0;5.1593,10.1722,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.5382,2.6627,0;6.0391,3.5293,0;6.7219,3.3456,0;3.801,-2.2004,0;4.3019,-1.3349,0;4.4842,-2.0181,0;3.1178,-2.3827,0;2.2523,-1.8817,0;2.4346,-2.5649,0;4.6213,.9818,0;5.4879,1.4809,0;5.3042,.798,0;6.1201,-.1538,0;5.2536,-.6529,0;5.9364,-.8366,0;.9947,5.5434,0;.4939,6.0426,0;4.973,7.9825,0;4.4717,8.8477,0;3.9957,4.914,0;3.9941,5.914,0;5.6716,2.1637,0;5.1726,3.0302,0;.9993,2.5434,0;-.0007,2.5418,0;3.9385,1.1655,0;2.9957,4.9124,0;4.1196,-.6517,0;2.7532,-1.0162,0;4.306,2.5311,0;-.0038,4.5418,0;.9977,3.5434,0;5.2469,4.1168,0;5.9962,4.551,0;3.4404,2.8981,0;2.3881,-.1498,0;1.7469,4.1115,0;2.56,6.6618,0;-.7516,3.1077,0;
Duplicates	CHEMBL111958_p0;CHEMBL321377_p0;CHEMBL1790971_s0_p0;CHEMBL3349498_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111958_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111958_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111958_p0.sdf