CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105628_p0 (5829)

Formula C₂₄H₂₄N₄O₆S

MW 496.54

InChIKey MTGYKFBNMFMBRO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.3714

PSA 162.17

MR 131.699

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.23653

PM7_Total_Energy_ev -5963.45913

PM7_Electronic_Energy_ev -55354.36352

PM7_Dipole_Debye 3.60687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 446.02

PM7_COSMO_Volue_cubic_ang 574.03

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -5.19

PM7_Electronigativity_ev 5.19

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 3.371226533166458

OPENEYE_Name (2-oxo-1,3-benzoxazol-3-yl)methyl (2~{S},5~{R},6~{R})-6-[[(2~{S})-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCn4c5ccccc5oc4=O)(C)C)N

Canonical_SMILES N[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)/f/h26H

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)/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:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.1614,-4.1511,0;4.5736,-3.342,0;5.272,-3.4527,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.1549,-6.421,0;-1.62,-6.7369,0;-1.2679,-7.5281,0;-.3237,-4.445,0;

Duplicates CHEMBL105628_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105628_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105628_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105628_p0.sdf

Formula	C₂₄H₂₄N₄O₆S
MW	496.54
InChIKey	MTGYKFBNMFMBRO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.3714
PSA	162.17
MR	131.699
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.23653
PM7_Total_Energy_ev	-5963.45913
PM7_Electronic_Energy_ev	-55354.36352
PM7_Dipole_Debye	3.60687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	446.02
PM7_COSMO_Volue_cubic_ang	574.03
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-5.19
PM7_Electronigativity_ev	5.19
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	3.371226533166458
OPENEYE_Name	(2-oxo-1,3-benzoxazol-3-yl)methyl (2~{S},5~{R},6~{R})-6-[[(2~{S})-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCn4c5ccccc5oc4=O)(C)C)N
Canonical_SMILES	N[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)/f/h26H
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)/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:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.1614,-4.1511,0;4.5736,-3.342,0;5.272,-3.4527,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.1549,-6.421,0;-1.62,-6.7369,0;-1.2679,-7.5281,0;-.3237,-4.445,0;
Duplicates	CHEMBL105628_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105628_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105628_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105628_p0.sdf