CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190060_m1_s0_t0 (2532233)

Formula C₂₇H₄₃N₄O₁₁S

MW 631.72

InChIKey UPPIDEJHQYUDJM-PQTXHYITNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -0.66

logP 2.8325

PSA 226.12

MR 160.116

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.10333

PM7_Total_Energy_ev -8071.01962

PM7_Electronic_Energy_ev -85753.71719

PM7_Dipole_Debye 26.84397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.469

PM7_LUMO_Energy_ev 2.298

PM7_COSMO_Area_square_ang 578.14

PM7_COSMO_Volue_cubic_ang 744.98

PM7_Electron_Affinity_ev -2.298

PM7_Ionization_Energy_ev 6.469

PM7_Energy_Gap_ev 8.767

PM7_Global_Hardness_ev 4.3835

PM7_Global_Softness_ev 0.22812820805292575

PM7_Chemical_Potential_ev -2.0855

PM7_Electronigativity_ev 2.0855

PM7_Back_Donation_Energy_ev -1.095875

PM7_Electrophilicity_ev 0.49610017679936125

OPENEYE_Name (1~{R},3~{S})-3-[[(2~{S})-2-[[(6~{S})-2-~{tert}-butoxycarbonyl-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]-4-methyl-pentanoyl]amino]-1-hydroxy-2-oxo-4-[(3~{S})-2-oxopyrrolidin-3-yl]butane-1-sulfonate

SMILES C1(=O)C(CCN1)CC(C(=O)C(O)S(=O)(=O)[O-])NC(=O)C(CC(C)C)NC(=O)OC2CCC3(C2)CN(C3)C(=O)OC(C)(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)[C@@H](S(=O)(=O)O)O)C[C@@H]1CCNC1=O)NC(=O)O[C@H]1CCC2(C1)CN(C2)C(=O)OC(C)(C)C)C

InChI 1/C27H44N4O11S/c1-15(2)10-19(22(34)29-18(11-16-7-9-28-21(16)33)20(32)23(35)43(38,39)40)30-24(36)41-17-6-8-27(12-17)13-31(14-27)25(37)42-26(3,4)5/h15-19,23,35H,6-14H2,1-5H3,(H,28,33)(H,29,34)(H,30,36)(H,38,39,40)/p-1/fC27H43N4O11S/h28-30H/q-1

InChI_3D 1S/C27H44N4O11S/c1-15(2)10-19(22(34)29-18(11-16-7-9-28-21(16)33)20(32)23(35)43(38,39)40)30-24(36)41-17-6-8-27(12-17)13-31(14-27)25(37)42-26(3,4)5/h15-19,23,35H,6-14H2,1-5H3,(H,28,33)(H,29,34)(H,30,36)(H,38,39,40)/t16-,17-,18-,19-,23+/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,6,8,7,10,22,21,9,11,12,26,13,14,23,25,2,1,3,24,5,4,27,15,28,30,31,29,34,33,35,40,37,36,32,38,39,42,41,43/E:(1,2)(3,4,5)(13,14)(38,39,40)/F:m/E:m/CRV:43.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s8;;;s1s8;s6s9;s7s9s11s12;;;;;;s13;;s2s21;s2;s3s22;s16s17s22;s18s19s20;s1s10;s4s11s12;s3s23;s5s25;;d1;d2;d3;d4;d5;;;s24;s4s27;s5s14;s24s32d38d39;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s30;s31;s40;/rC:-4.6191,-.3774,0;-4.2414,-4.1707,0;-1.5965,-4.2354,0;3.9508,-.5081,0;.5217,-2.6501,0;;.9528,.3041,0;-3.1446,-1.0428,0;.9445,-1.3141,0;-3.0333,-.0474,0;2.2437,-1.2151,0;2.2437,.1993,0;-4.1251,-1.2468,0;-.005,-1.0001,0;1.5366,-.508,0;.917,-5.5324,0;.2685,-6.7892,0;6.4509,.3578,0;5.4509,1.3578,0;5.4508,-.6422,0;-3.5929,-2.914,0;-.3397,-4.8839,0;-3.2888,-3.8666,0;-4.4544,-5.1478,0;-.6438,-3.9313,0;-.0356,-5.8366,0;5.4509,.3578,0;-3.9491,.3654,0;2.9508,-.508,0;-2.3362,-3.5625,0;.3088,-3.6272,0;-4.8802,-7.1019,0;-5.6132,-.2691,0;-4.9811,-3.4978,0;-1.8094,-5.2125,0;4.4507,-1.3741,0;1.4744,-2.346,0;-5.6444,-5.9119,0;-3.6902,-6.3378,0;-5.4314,-4.9348,0;4.4509,.3579,0;-.2179,-1.9772,0;-4.6673,-6.1248,0;-.4975,-.0497,0;-.1014,.4896,0;.7518,.7619,0;1.3871,.5519,0;-2.6446,-1.0457,0;-3.0949,-1.5403,0;1.3762,-1.5664,0;.7388,-1.7698,0;-2.8762,.4273,0;-2.5448,-.1543,0;2.5973,-1.5687,0;1.8901,-1.5687,0;1.8901,.5528,0;2.5973,.5528,0;-4.5831,-1.4475,0;-.502,-.9453,0;1.0691,-6.0088,0;.765,-5.0561,0;1.3934,-5.3804,0;-.2078,-6.9413,0;.4206,-7.2655,0;.7448,-6.6371,0;6.4508,-.1422,0;6.4509,.8578,0;6.9509,.3577,0;5.9509,1.3578,0;4.9509,1.3579,0;5.451,1.8578,0;4.9508,-.6421,0;5.9508,-.6422,0;5.4508,-1.1422,0;-3.1166,-2.7619,0;-4.0692,-3.066,0;.1366,-4.7319,0;-.816,-5.036,0;-3.1367,-4.3429,0;-3.9658,-5.2542,0;-.7959,-3.455,0;-.5119,-5.9886,0;-4.0517,.8548,0;-2.2297,-3.0739,0;.6787,-3.9636,0;-5.5835,-4.4585,0;

Duplicates CHEMBL5190060_m1_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190060_m1_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190060_m1_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190060_m1_s0_t0.sdf

Formula	C₂₇H₄₃N₄O₁₁S
MW	631.72
InChIKey	UPPIDEJHQYUDJM-PQTXHYITNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-0.66
logP	2.8325
PSA	226.12
MR	160.116
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.10333
PM7_Total_Energy_ev	-8071.01962
PM7_Electronic_Energy_ev	-85753.71719
PM7_Dipole_Debye	26.84397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.469
PM7_LUMO_Energy_ev	2.298
PM7_COSMO_Area_square_ang	578.14
PM7_COSMO_Volue_cubic_ang	744.98
PM7_Electron_Affinity_ev	-2.298
PM7_Ionization_Energy_ev	6.469
PM7_Energy_Gap_ev	8.767
PM7_Global_Hardness_ev	4.3835
PM7_Global_Softness_ev	0.22812820805292575
PM7_Chemical_Potential_ev	-2.0855
PM7_Electronigativity_ev	2.0855
PM7_Back_Donation_Energy_ev	-1.095875
PM7_Electrophilicity_ev	0.49610017679936125
OPENEYE_Name	(1~{R},3~{S})-3-[[(2~{S})-2-[[(6~{S})-2-~{tert}-butoxycarbonyl-2-azaspiro[3.4]octan-6-yl]oxycarbonylamino]-4-methyl-pentanoyl]amino]-1-hydroxy-2-oxo-4-[(3~{S})-2-oxopyrrolidin-3-yl]butane-1-sulfonate
SMILES	C1(=O)C(CCN1)CC(C(=O)C(O)S(=O)(=O)[O-])NC(=O)C(CC(C)C)NC(=O)OC2CCC3(C2)CN(C3)C(=O)OC(C)(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)[C@@H](S(=O)(=O)O)O)C[C@@H]1CCNC1=O)NC(=O)O[C@H]1CCC2(C1)CN(C2)C(=O)OC(C)(C)C)C
InChI	1/C27H44N4O11S/c1-15(2)10-19(22(34)29-18(11-16-7-9-28-21(16)33)20(32)23(35)43(38,39)40)30-24(36)41-17-6-8-27(12-17)13-31(14-27)25(37)42-26(3,4)5/h15-19,23,35H,6-14H2,1-5H3,(H,28,33)(H,29,34)(H,30,36)(H,38,39,40)/p-1/fC27H43N4O11S/h28-30H/q-1
InChI_3D	1S/C27H44N4O11S/c1-15(2)10-19(22(34)29-18(11-16-7-9-28-21(16)33)20(32)23(35)43(38,39)40)30-24(36)41-17-6-8-27(12-17)13-31(14-27)25(37)42-26(3,4)5/h15-19,23,35H,6-14H2,1-5H3,(H,28,33)(H,29,34)(H,30,36)(H,38,39,40)/t16-,17-,18-,19-,23+/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,6,8,7,10,22,21,9,11,12,26,13,14,23,25,2,1,3,24,5,4,27,15,28,30,31,29,34,33,35,40,37,36,32,38,39,42,41,43/E:(1,2)(3,4,5)(13,14)(38,39,40)/F:m/E:m/CRV:43.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s8;;;s1s8;s6s9;s7s9s11s12;;;;;;s13;;s2s21;s2;s3s22;s16s17s22;s18s19s20;s1s10;s4s11s12;s3s23;s5s25;;d1;d2;d3;d4;d5;;;s24;s4s27;s5s14;s24s32d38d39;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s30;s31;s40;/rC:-4.6191,-.3774,0;-4.2414,-4.1707,0;-1.5965,-4.2354,0;3.9508,-.5081,0;.5217,-2.6501,0;;.9528,.3041,0;-3.1446,-1.0428,0;.9445,-1.3141,0;-3.0333,-.0474,0;2.2437,-1.2151,0;2.2437,.1993,0;-4.1251,-1.2468,0;-.005,-1.0001,0;1.5366,-.508,0;.917,-5.5324,0;.2685,-6.7892,0;6.4509,.3578,0;5.4509,1.3578,0;5.4508,-.6422,0;-3.5929,-2.914,0;-.3397,-4.8839,0;-3.2888,-3.8666,0;-4.4544,-5.1478,0;-.6438,-3.9313,0;-.0356,-5.8366,0;5.4509,.3578,0;-3.9491,.3654,0;2.9508,-.508,0;-2.3362,-3.5625,0;.3088,-3.6272,0;-4.8802,-7.1019,0;-5.6132,-.2691,0;-4.9811,-3.4978,0;-1.8094,-5.2125,0;4.4507,-1.3741,0;1.4744,-2.346,0;-5.6444,-5.9119,0;-3.6902,-6.3378,0;-5.4314,-4.9348,0;4.4509,.3579,0;-.2179,-1.9772,0;-4.6673,-6.1248,0;-.4975,-.0497,0;-.1014,.4896,0;.7518,.7619,0;1.3871,.5519,0;-2.6446,-1.0457,0;-3.0949,-1.5403,0;1.3762,-1.5664,0;.7388,-1.7698,0;-2.8762,.4273,0;-2.5448,-.1543,0;2.5973,-1.5687,0;1.8901,-1.5687,0;1.8901,.5528,0;2.5973,.5528,0;-4.5831,-1.4475,0;-.502,-.9453,0;1.0691,-6.0088,0;.765,-5.0561,0;1.3934,-5.3804,0;-.2078,-6.9413,0;.4206,-7.2655,0;.7448,-6.6371,0;6.4508,-.1422,0;6.4509,.8578,0;6.9509,.3577,0;5.9509,1.3578,0;4.9509,1.3579,0;5.451,1.8578,0;4.9508,-.6421,0;5.9508,-.6422,0;5.4508,-1.1422,0;-3.1166,-2.7619,0;-4.0692,-3.066,0;.1366,-4.7319,0;-.816,-5.036,0;-3.1367,-4.3429,0;-3.9658,-5.2542,0;-.7959,-3.455,0;-.5119,-5.9886,0;-4.0517,.8548,0;-2.2297,-3.0739,0;.6787,-3.9636,0;-5.5835,-4.4585,0;
Duplicates	CHEMBL5190060_m1_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190060_m1_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190060_m1_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190060_m1_s0_t0.sdf