CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111029 (11957)

Formula C₃₂H₃₈N₄O₈

MW 606.67

InChIKey SHBVDGLYMDDFQK-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 16

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 4.26

logP 4.5996

PSA 157.14

MR 164.449

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.16041

PM7_Total_Energy_ev -7550.64

PM7_Electronic_Energy_ev -76343.49845

PM7_Dipole_Debye 4.58326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 598.8

PM7_COSMO_Volue_cubic_ang 725.37

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -5.4235

PM7_Electronigativity_ev 5.4235

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 3.6336445027794935

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

SMILES c1ccc(cc1)COC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4cc(ccc4o3)C(=O)OC)C(C)C)C(C)C

Canonical_SMILES COC(=O)c1ccc2c(c1)nc(o2)C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1

InChI 1/C32H38N4O8/c1-18(2)25(27(37)29-33-22-16-21(31(40)42-5)13-14-24(22)44-29)34-28(38)23-12-9-15-36(23)30(39)26(19(3)4)35-32(41)43-17-20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,23,25-26H,9,12,15,17H2,1-5H3,(H,34,38)(H,35,41)/f/h34-35H

InChI_3D 1S/C32H38N4O8/c1-18(2)25(27(37)29-33-22-16-21(31(40)42-5)13-14-24(22)44-29)34-28(38)23-12-9-15-36(23)30(39)26(19(3)4)35-32(41)43-17-20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,23,25-26H,9,12,15,17H2,1-5H3,(H,34,38)(H,35,41)/t23-,25-,26-/m0/s1

AuxInfo 1/1/N:23,24,25,26,27,1,2,3,19,5,6,20,4,7,21,8,28,31,32,10,9,11,22,12,29,30,15,16,13,17,14,18,33,35,36,34,38,39,40,37,41,43,44,42/E:(1,2)(3,4)(7,8)(10,11)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s8;s7d11;;s9;s13;;;;;s19;s19;s16s20;;;;;;s10;s15;s17;s23s24s29;s25s26s30;s11d13;s17s21s22;s16s29;s18s30;d14;d15;d16;d17;d18;s12s13;s14s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;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;s30;s31;s32;s35;s36;/rC:10.9749,4.3433,0;10.9753,3.3433,0;10.1116,4.848,0;0,1.0058,0;10.1035,2.8429,0;9.2398,4.3476,0;.868,1.5138,0;.868,-.4978,0;;9.2313,3.3425,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-.8653,-.5013,0;5.0358,.5024,0;6.4018,1.1365,0;5.6244,-.1484,0;7.4942,1.3469,0;3.9227,1.8057,0;4.7905,2.3055,0;4.1321,.8279,0;5.5357,1.6364,0;5.1699,-1.7296,0;6.536,-2.0956,0;7.6218,-1.1534,0;8.6244,-.156,0;-2.5974,-.5038,0;8.364,2.8447,0;5.5359,-.3636,0;6.6244,-.1509,0;6.0359,-1.2296,0;7.6244,-.1534,0;2.6938,-.3125,0;5.1266,.7189,0;6.4018,.1365,0;6.6269,.8491,0;-.8639,-1.5013,0;5.5357,1.3685,0;7.2678,1.6365,0;5.1222,-1.0131,0;8.3589,.8447,0;2.6938,1.3169,0;-1.732,-.0025,0;7.4967,2.3469,0;11.4085,4.5922,0;11.408,3.0928,0;10.1136,5.348,0;-.4337,1.2545,0;10.1037,2.3429,0;8.8081,4.6,0;.868,2.0138,0;.8677,-.9978,0;3.7193,2.2625,0;3.4472,1.6508,0;5.1619,2.6403,0;4.4967,2.7101,0;3.6349,.7759,0;4.1309,.3279,0;5.8293,2.0411,0;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;8.1218,-1.1547,0;7.1218,-1.1522,0;7.6206,-1.6534,0;8.6231,-.656,0;8.6256,.344,0;9.1244,-.1572,0;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;8.6129,2.411,0;8.1151,3.2783,0;5.1029,-.6136,0;6.6231,-.6509,0;6.4689,-.9796,0;7.6256,.3466,0;6.8349,-.1135,0;6.1945,1.1002,0;

Duplicates CHEMBL111029

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111029.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111029.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111029.sdf

Formula	C₃₂H₃₈N₄O₈
MW	606.67
InChIKey	SHBVDGLYMDDFQK-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	16
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	4.26
logP	4.5996
PSA	157.14
MR	164.449
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.16041
PM7_Total_Energy_ev	-7550.64
PM7_Electronic_Energy_ev	-76343.49845
PM7_Dipole_Debye	4.58326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	598.8
PM7_COSMO_Volue_cubic_ang	725.37
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-5.4235
PM7_Electronigativity_ev	5.4235
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	3.6336445027794935
OPENEYE_Name	methyl 2-[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]-1,3-benzoxazole-5-carboxylate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4cc(ccc4o3)C(=O)OC)C(C)C)C(C)C
Canonical_SMILES	COC(=O)c1ccc2c(c1)nc(o2)C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
InChI	1/C32H38N4O8/c1-18(2)25(27(37)29-33-22-16-21(31(40)42-5)13-14-24(22)44-29)34-28(38)23-12-9-15-36(23)30(39)26(19(3)4)35-32(41)43-17-20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,23,25-26H,9,12,15,17H2,1-5H3,(H,34,38)(H,35,41)/f/h34-35H
InChI_3D	1S/C32H38N4O8/c1-18(2)25(27(37)29-33-22-16-21(31(40)42-5)13-14-24(22)44-29)34-28(38)23-12-9-15-36(23)30(39)26(19(3)4)35-32(41)43-17-20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,23,25-26H,9,12,15,17H2,1-5H3,(H,34,38)(H,35,41)/t23-,25-,26-/m0/s1
AuxInfo	1/1/N:23,24,25,26,27,1,2,3,19,5,6,20,4,7,21,8,28,31,32,10,9,11,22,12,29,30,15,16,13,17,14,18,33,35,36,34,38,39,40,37,41,43,44,42/E:(1,2)(3,4)(7,8)(10,11)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s8;s7d11;;s9;s13;;;;;s19;s19;s16s20;;;;;;s10;s15;s17;s23s24s29;s25s26s30;s11d13;s17s21s22;s16s29;s18s30;d14;d15;d16;d17;d18;s12s13;s14s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;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;s30;s31;s32;s35;s36;/rC:10.9749,4.3433,0;10.9753,3.3433,0;10.1116,4.848,0;0,1.0058,0;10.1035,2.8429,0;9.2398,4.3476,0;.868,1.5138,0;.868,-.4978,0;;9.2313,3.3425,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-.8653,-.5013,0;5.0358,.5024,0;6.4018,1.1365,0;5.6244,-.1484,0;7.4942,1.3469,0;3.9227,1.8057,0;4.7905,2.3055,0;4.1321,.8279,0;5.5357,1.6364,0;5.1699,-1.7296,0;6.536,-2.0956,0;7.6218,-1.1534,0;8.6244,-.156,0;-2.5974,-.5038,0;8.364,2.8447,0;5.5359,-.3636,0;6.6244,-.1509,0;6.0359,-1.2296,0;7.6244,-.1534,0;2.6938,-.3125,0;5.1266,.7189,0;6.4018,.1365,0;6.6269,.8491,0;-.8639,-1.5013,0;5.5357,1.3685,0;7.2678,1.6365,0;5.1222,-1.0131,0;8.3589,.8447,0;2.6938,1.3169,0;-1.732,-.0025,0;7.4967,2.3469,0;11.4085,4.5922,0;11.408,3.0928,0;10.1136,5.348,0;-.4337,1.2545,0;10.1037,2.3429,0;8.8081,4.6,0;.868,2.0138,0;.8677,-.9978,0;3.7193,2.2625,0;3.4472,1.6508,0;5.1619,2.6403,0;4.4967,2.7101,0;3.6349,.7759,0;4.1309,.3279,0;5.8293,2.0411,0;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;8.1218,-1.1547,0;7.1218,-1.1522,0;7.6206,-1.6534,0;8.6231,-.656,0;8.6256,.344,0;9.1244,-.1572,0;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;8.6129,2.411,0;8.1151,3.2783,0;5.1029,-.6136,0;6.6231,-.6509,0;6.4689,-.9796,0;7.6256,.3466,0;6.8349,-.1135,0;6.1945,1.1002,0;
Duplicates	CHEMBL111029
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111029.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111029.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111029.sdf