CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191952_t0 (2534307)

Formula C₂₄H₂₇N₃O₈S

MW 517.55

InChIKey CTJQPVMDTRHQFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.41

logP 5.4507

PSA 156.98

MR 131.243

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.25658

PM7_Total_Energy_ev -6405.7428

PM7_Electronic_Energy_ev -60813.03525

PM7_Dipole_Debye 5.61753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -1.852

PM7_COSMO_Area_square_ang 454.33

PM7_COSMO_Volue_cubic_ang 594.38

PM7_Electron_Affinity_ev 1.852

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -5.6635

PM7_Electronigativity_ev 5.6635

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 4.207691492850584

OPENEYE_Name methyl (2~{R})-2-[(4-methoxyphenyl)sulfonyl-[[5-methyl-2-(4-nitrophenyl)oxazol-4-yl]methyl]amino]-3-methyl-butanoate

SMILES c1cc(ccc1c2nc(c(o2)C)CN(C(C(=O)OC)C(C)C)S(=O)(=O)c3ccc(cc3)OC)[N+](=O)[O-]

Canonical_SMILES COC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1nc(oc1C)c1ccc(cc1)[N](=O)O)C(C)C

InChI 1/C24H27N3O8S/c1-15(2)22(24(28)34-5)26(36(31,32)20-12-10-19(33-4)11-13-20)14-21-16(3)35-23(25-21)17-6-8-18(9-7-17)27(29)30/h6-13,15,22H,14H2,1-5H3

InChI_3D 1S/C24H28N3O8S/c1-15(2)22(24(28)34-5)26(36(31,32)20-12-10-19(33-4)11-13-20)14-21-16(3)35-23(25-21)17-6-8-18(9-7-17)27(29)30/h6-13,15,22H,14H2,1-5H3,(H,29,30)/t22-/m1/s1

AuxInfo 1/0/N:18,19,17,20,21,1,2,3,4,5,6,7,8,22,24,14,9,10,11,12,13,23,15,16,25,26,27,29,28,30,31,32,34,35,33,36/E:(1,2)(6,7)(8,9)(10,11)(12,13)(29,30)(31,32)/CRV:27.5,36.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;s9;;s14;;;;;s13;s16;s18s19s23;s13d15;s22s23;s10;s27;d16;d27;;;s14s15;s11s20;s16s21;s12s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-4.5791,-.382,0;-4.7627,-2.1073,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;2.2646,1.2597,0;4.1774,1.8784,0;-5.1656,-1.192,0;-3.1665,-1.4048,0;;-.3065,.9519,0;1.3131,.9519,0;-1.6863,-2.9361,0;-1.2577,1.2606,0;.5474,-3.0391,0;1.056,-1.7195,0;-6.7488,-1.8944,0;-.9839,-4.5193,0;-.5889,-.8082,0;-.7722,-2.5306,0;.1419,-2.125,0;1.0014,0,0;-1.1777,-1.6165,0;5.1289,2.1861,0;5.3381,3.164,0;-2.4945,-2.3472,0;5.8711,1.516,0;-2.0663,-.5162,0;-2.2779,-2.505,0;.5007,1.5426,0;-6.16,-1.0861,0;-1.7921,-3.9305,0;-2.1721,-1.5106,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-4.7825,.0747,0;-5.0577,-2.511,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;.0904,-3.2419,0;1.0045,-2.8364,0;.7502,-3.4962,0;.8532,-1.2625,0;1.2587,-2.1766,0;1.513,-1.5167,0;-6.3447,-2.1888,0;-7.1529,-1.5999,0;-7.0433,-2.2985,0;-1.2783,-4.9234,0;-.6895,-4.1152,0;-.5798,-4.8138,0;-.1847,-1.1027,0;-.993,-.5138,0;-.5694,-2.9876,0;-.0609,-1.668,0;

Duplicates CHEMBL5191952_t0;CHEMBL5191952_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191952_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191952_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191952_t0.sdf

Formula	C₂₄H₂₇N₃O₈S
MW	517.55
InChIKey	CTJQPVMDTRHQFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.41
logP	5.4507
PSA	156.98
MR	131.243
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.25658
PM7_Total_Energy_ev	-6405.7428
PM7_Electronic_Energy_ev	-60813.03525
PM7_Dipole_Debye	5.61753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-1.852
PM7_COSMO_Area_square_ang	454.33
PM7_COSMO_Volue_cubic_ang	594.38
PM7_Electron_Affinity_ev	1.852
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-5.6635
PM7_Electronigativity_ev	5.6635
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	4.207691492850584
OPENEYE_Name	methyl (2~{R})-2-[(4-methoxyphenyl)sulfonyl-[[5-methyl-2-(4-nitrophenyl)oxazol-4-yl]methyl]amino]-3-methyl-butanoate
SMILES	c1cc(ccc1c2nc(c(o2)C)CN(C(C(=O)OC)C(C)C)S(=O)(=O)c3ccc(cc3)OC)[N+](=O)[O-]
Canonical_SMILES	COC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1nc(oc1C)c1ccc(cc1)[N](=O)O)C(C)C
InChI	1/C24H27N3O8S/c1-15(2)22(24(28)34-5)26(36(31,32)20-12-10-19(33-4)11-13-20)14-21-16(3)35-23(25-21)17-6-8-18(9-7-17)27(29)30/h6-13,15,22H,14H2,1-5H3
InChI_3D	1S/C24H28N3O8S/c1-15(2)22(24(28)34-5)26(36(31,32)20-12-10-19(33-4)11-13-20)14-21-16(3)35-23(25-21)17-6-8-18(9-7-17)27(29)30/h6-13,15,22H,14H2,1-5H3,(H,29,30)/t22-/m1/s1
AuxInfo	1/0/N:18,19,17,20,21,1,2,3,4,5,6,7,8,22,24,14,9,10,11,12,13,23,15,16,25,26,27,29,28,30,31,32,34,35,33,36/E:(1,2)(6,7)(8,9)(10,11)(12,13)(29,30)(31,32)/CRV:27.5,36.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;s9;;s14;;;;;s13;s16;s18s19s23;s13d15;s22s23;s10;s27;d16;d27;;;s14s15;s11s20;s16s21;s12s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-4.5791,-.382,0;-4.7627,-2.1073,0;-3.5795,-.4884,0;-3.7632,-2.2137,0;2.2646,1.2597,0;4.1774,1.8784,0;-5.1656,-1.192,0;-3.1665,-1.4048,0;;-.3065,.9519,0;1.3131,.9519,0;-1.6863,-2.9361,0;-1.2577,1.2606,0;.5474,-3.0391,0;1.056,-1.7195,0;-6.7488,-1.8944,0;-.9839,-4.5193,0;-.5889,-.8082,0;-.7722,-2.5306,0;.1419,-2.125,0;1.0014,0,0;-1.1777,-1.6165,0;5.1289,2.1861,0;5.3381,3.164,0;-2.4945,-2.3472,0;5.8711,1.516,0;-2.0663,-.5162,0;-2.2779,-2.505,0;.5007,1.5426,0;-6.16,-1.0861,0;-1.7921,-3.9305,0;-2.1721,-1.5106,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-4.7825,.0747,0;-5.0577,-2.511,0;-3.2863,-.0834,0;-3.5617,-2.6713,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;.0904,-3.2419,0;1.0045,-2.8364,0;.7502,-3.4962,0;.8532,-1.2625,0;1.2587,-2.1766,0;1.513,-1.5167,0;-6.3447,-2.1888,0;-7.1529,-1.5999,0;-7.0433,-2.2985,0;-1.2783,-4.9234,0;-.6895,-4.1152,0;-.5798,-4.8138,0;-.1847,-1.1027,0;-.993,-.5138,0;-.5694,-2.9876,0;-.0609,-1.668,0;
Duplicates	CHEMBL5191952_t0;CHEMBL5191952_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191952_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191952_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191952_t0.sdf