CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105628_p7 (5830)

Formula C₂₄H₂₅N₄O₆S

MW 497.54

InChIKey MTGYKFBNMFMBRO-JPKVPLGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 0.9543

PSA 163.79

MR 132.957

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.86501

PM7_Total_Energy_ev -5970.51233

PM7_Electronic_Energy_ev -55395.85619

PM7_Dipole_Debye 26.06254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.779

PM7_LUMO_Energy_ev -4.207

PM7_COSMO_Area_square_ang 444.46

PM7_COSMO_Volue_cubic_ang 576.24

PM7_Electron_Affinity_ev 4.207

PM7_Ionization_Energy_ev 10.779

PM7_Energy_Gap_ev 6.572

PM7_Global_Hardness_ev 3.286

PM7_Global_Softness_ev 0.30432136335970783

PM7_Chemical_Potential_ev -7.493

PM7_Electronigativity_ev 7.493

PM7_Back_Donation_Energy_ev -0.8215

PM7_Electrophilicity_ev 8.5430689287888

OPENEYE_Name [(1~{S})-2-[[(2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxo-2-[(2-oxo-1,3-benzoxazol-3-yl)methoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCn4c5ccccc5oc4=O)(C)C)[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCn1c(=O)oc2c1cccc2)(C)C)c1ccccc1

InChI 1/C24H24N4O6S/c1-24(2)18(22(31)33-12-27-14-10-6-7-11-15(14)34-23(27)32)28-20(30)17(21(28)35-24)26-19(29)16(25)13-8-4-3-5-9-13/h3-11,16-18,21H,12,25H2,1-2H3,(H,26,29)/p+1/fC24H25N4O6S/h25-26H/q+1

InChI_3D 1S/C24H24N4O6S/c1-24(2)18(22(31)33-12-27-14-10-6-7-11-15(14)34-23(27)32)28-20(30)17(21(28)35-24)26-19(29)16(25)13-8-4-3-5-9-13/h3-11,16-18,21H,12,25H2,1-2H3,(H,26,29)/p+1/t16-,17+,18-,21+/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,23,10,11,12,24,17,18,16,13,19,15,14,20,27,28,25,26,32,29,31,30,34,33,35/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;s13;s15;s17;s18;s20;s20;;s10s16;s11s14s23;s13s18s19;s24;s16s17;d13;d14;d15;d16;s12s14;s15s23;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;s27;s28;s27;/rC:1.2268,-10.06,0;.232,-9.9581,0;1.8171,-9.2528,0;;0,1.0058,0;-.1767,-9.0397,0;1.4085,-8.3344,0;.868,-.4978,0;.868,1.5138,0;.4095,-8.2232,0;1.736,-.0012,0;1.736,1.0058,0;.9788,-4.0119,0;3.2858,.5023,0;2.6426,-2.9578,0;-.7084,-5.7107,0;.874,-5.0065,0;2.9515,-3.9088,0;1.8686,-5.1113,0;3.4517,-4.7751,0;4.1207,-5.5183,0;4.8675,-3.7466,0;3.0028,-1.2636,0;-.3019,-6.6243,0;2.6938,-.3125,0;1.9733,-4.1167,0;-1.2155,-7.0308,0;-.1205,-4.9018,0;.3496,-3.2347,0;4.2858,.5024,0;1.6644,-2.7498,0;-1.7029,-5.6059,0;2.6938,1.3169,0;3.3117,-2.2146,0;2.7823,-5.5182,0;1.4301,-10.5168,0;-.0614,-10.363,0;2.3143,-9.3058,0;-.4327,-.2506,0;-.4337,1.2545,0;-.6741,-8.9888,0;1.7037,-7.9308,0;.8677,-.9978,0;.868,2.0138,0;.8217,-5.5038,0;3.4083,-3.7055,0;1.7392,-5.5943,0;3.7491,-5.8528,0;4.4923,-5.1838,0;4.4552,-5.8899,0;4.5736,-3.342,0;5.1614,-4.1511,0;5.272,-3.4527,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.1549,-6.421,0;-1.0123,-7.4877,0;-1.4188,-6.574,0;-.3237,-4.445,0;-1.6724,-7.2341,0;

Duplicates CHEMBL105628_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105628_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105628_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105628_p7.sdf

Formula	C₂₄H₂₅N₄O₆S
MW	497.54
InChIKey	MTGYKFBNMFMBRO-JPKVPLGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	0.9543
PSA	163.79
MR	132.957
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.86501
PM7_Total_Energy_ev	-5970.51233
PM7_Electronic_Energy_ev	-55395.85619
PM7_Dipole_Debye	26.06254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.779
PM7_LUMO_Energy_ev	-4.207
PM7_COSMO_Area_square_ang	444.46
PM7_COSMO_Volue_cubic_ang	576.24
PM7_Electron_Affinity_ev	4.207
PM7_Ionization_Energy_ev	10.779
PM7_Energy_Gap_ev	6.572
PM7_Global_Hardness_ev	3.286
PM7_Global_Softness_ev	0.30432136335970783
PM7_Chemical_Potential_ev	-7.493
PM7_Electronigativity_ev	7.493
PM7_Back_Donation_Energy_ev	-0.8215
PM7_Electrophilicity_ev	8.5430689287888
OPENEYE_Name	[(1~{S})-2-[[(2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxo-2-[(2-oxo-1,3-benzoxazol-3-yl)methoxycarbonyl]-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCn4c5ccccc5oc4=O)(C)C)[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCn1c(=O)oc2c1cccc2)(C)C)c1ccccc1
InChI	1/C24H24N4O6S/c1-24(2)18(22(31)33-12-27-14-10-6-7-11-15(14)34-23(27)32)28-20(30)17(21(28)35-24)26-19(29)16(25)13-8-4-3-5-9-13/h3-11,16-18,21H,12,25H2,1-2H3,(H,26,29)/p+1/fC24H25N4O6S/h25-26H/q+1
InChI_3D	1S/C24H24N4O6S/c1-24(2)18(22(31)33-12-27-14-10-6-7-11-15(14)34-23(27)32)28-20(30)17(21(28)35-24)26-19(29)16(25)13-8-4-3-5-9-13/h3-11,16-18,21H,12,25H2,1-2H3,(H,26,29)/p+1/t16-,17+,18-,21+/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,23,10,11,12,24,17,18,16,13,19,15,14,20,27,28,25,26,32,29,31,30,34,33,35/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;s13;s15;s17;s18;s20;s20;;s10s16;s11s14s23;s13s18s19;s24;s16s17;d13;d14;d15;d16;s12s14;s15s23;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;s27;s28;s27;/rC:1.2268,-10.06,0;.232,-9.9581,0;1.8171,-9.2528,0;;0,1.0058,0;-.1767,-9.0397,0;1.4085,-8.3344,0;.868,-.4978,0;.868,1.5138,0;.4095,-8.2232,0;1.736,-.0012,0;1.736,1.0058,0;.9788,-4.0119,0;3.2858,.5023,0;2.6426,-2.9578,0;-.7084,-5.7107,0;.874,-5.0065,0;2.9515,-3.9088,0;1.8686,-5.1113,0;3.4517,-4.7751,0;4.1207,-5.5183,0;4.8675,-3.7466,0;3.0028,-1.2636,0;-.3019,-6.6243,0;2.6938,-.3125,0;1.9733,-4.1167,0;-1.2155,-7.0308,0;-.1205,-4.9018,0;.3496,-3.2347,0;4.2858,.5024,0;1.6644,-2.7498,0;-1.7029,-5.6059,0;2.6938,1.3169,0;3.3117,-2.2146,0;2.7823,-5.5182,0;1.4301,-10.5168,0;-.0614,-10.363,0;2.3143,-9.3058,0;-.4327,-.2506,0;-.4337,1.2545,0;-.6741,-8.9888,0;1.7037,-7.9308,0;.8677,-.9978,0;.868,2.0138,0;.8217,-5.5038,0;3.4083,-3.7055,0;1.7392,-5.5943,0;3.7491,-5.8528,0;4.4923,-5.1838,0;4.4552,-5.8899,0;4.5736,-3.342,0;5.1614,-4.1511,0;5.272,-3.4527,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.1549,-6.421,0;-1.0123,-7.4877,0;-1.4188,-6.574,0;-.3237,-4.445,0;-1.6724,-7.2341,0;
Duplicates	CHEMBL105628_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105628_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105628_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105628_p7.sdf