CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16840_p0 (13132)

Formula C₂₂H₃₁N₃O₆S₂

MW 497.62

InChIKey SNUDIPVBUUXCDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 0.9771

PSA 159.34

MR 138.425

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.28291

PM7_Total_Energy_ev -5802.443

PM7_Electronic_Energy_ev -55009.30472

PM7_Dipole_Debye 1.85058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 458.59

PM7_COSMO_Volue_cubic_ang 588.74

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 3.0967669088337404

OPENEYE_Name 2,2-dimethylpropanoyloxymethyl (4~{R},5~{S},6~{S})-3-[1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

SMILES C1(=C(C(C2N1C(=O)C2C(C)O)C)SC3CN(C3)C4=NCCS4)C(=O)OCOC(=O)C(C)(C)C

Canonical_SMILES C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)OCOC(=O)C(C)(C)C)S[C@@H]1CN(C1)C1=NCCS1)O

InChI 1/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3

InChI_3D 1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1

AuxInfo 1/0/N:15,16,17,18,19,7,10,8,9,20,11,21,14,12,13,1,2,3,5,6,4,22,23,25,24,29,26,27,28,30,31,32,33/E:(3,4,5)(8,9)/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s7;s2;s3;s11s12;s8s9;s11;;;;;;s12s16;s6s17s18s19;d4s7;s1s3s13;s4s8s9;d3;d5;d6;s21;s5s20;s6s20;s4s10;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s29;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;3.832,1.4904,0;-.2793,-1.7602,0;-2.3338,-3.0939,0;5.1921,2.3739,0;2.0002,1.7317,0;2.366,.3658,0;5.4495,1.4076,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.5001,.8658,0;-1.2994,2.4079,0;-5.2892,.5002,0;-3.5938,-2.4517,0;-2.9761,-4.3539,0;-4.236,-3.7116,0;-.6397,-3.4543,0;-4.2892,.5002,0;-3.2849,-3.4028,0;4.192,2.4251,0;-1.5392,-.4999,0;2.8661,1.2317,0;-3.2463,-1.207,0;.6989,-1.9683,0;-2.1257,-2.1158,0;-4.2892,1.5002,0;-.9485,-2.5032,0;-1.5908,-3.7632,0;4.6131,.8589,0;1,-.0001,0;5.1657,2.8732,0;5.686,2.4518,0;1.5672,1.9818,0;2.2502,2.1647,0;2.799,.1157,0;2.1159,-.0672,0;5.9162,1.587,0;5.6777,.9626,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.0671,1.1159,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;-4.0693,-2.6061,0;-3.1182,-2.2972,0;-3.7482,-1.9761,0;-3.4516,-4.5083,0;-2.5005,-4.1995,0;-2.8217,-4.8294,0;-4.3905,-3.2361,0;-4.0816,-4.1872,0;-4.7116,-3.866,0;-.1641,-3.2999,0;-.4853,-3.9299,0;-4.2892,.0002,0;-3.8562,1.7502,0;

Duplicates DB16840_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16840_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16840_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16840_p0.sdf

Formula	C₂₂H₃₁N₃O₆S₂
MW	497.62
InChIKey	SNUDIPVBUUXCDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	0.9771
PSA	159.34
MR	138.425
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.28291
PM7_Total_Energy_ev	-5802.443
PM7_Electronic_Energy_ev	-55009.30472
PM7_Dipole_Debye	1.85058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	458.59
PM7_COSMO_Volue_cubic_ang	588.74
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	3.0967669088337404
OPENEYE_Name	2,2-dimethylpropanoyloxymethyl (4~{R},5~{S},6~{S})-3-[1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C1(=C(C(C2N1C(=O)C2C(C)O)C)SC3CN(C3)C4=NCCS4)C(=O)OCOC(=O)C(C)(C)C
Canonical_SMILES	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)OCOC(=O)C(C)(C)C)S[C@@H]1CN(C1)C1=NCCS1)O
InChI	1/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3
InChI_3D	1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1
AuxInfo	1/0/N:15,16,17,18,19,7,10,8,9,20,11,21,14,12,13,1,2,3,5,6,4,22,23,25,24,29,26,27,28,30,31,32,33/E:(3,4,5)(8,9)/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;;s7;s2;s3;s11s12;s8s9;s11;;;;;;s12s16;s6s17s18s19;d4s7;s1s3s13;s4s8s9;d3;d5;d6;s21;s5s20;s6s20;s4s10;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s29;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;3.832,1.4904,0;-.2793,-1.7602,0;-2.3338,-3.0939,0;5.1921,2.3739,0;2.0002,1.7317,0;2.366,.3658,0;5.4495,1.4076,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.5001,.8658,0;-1.2994,2.4079,0;-5.2892,.5002,0;-3.5938,-2.4517,0;-2.9761,-4.3539,0;-4.236,-3.7116,0;-.6397,-3.4543,0;-4.2892,.5002,0;-3.2849,-3.4028,0;4.192,2.4251,0;-1.5392,-.4999,0;2.8661,1.2317,0;-3.2463,-1.207,0;.6989,-1.9683,0;-2.1257,-2.1158,0;-4.2892,1.5002,0;-.9485,-2.5032,0;-1.5908,-3.7632,0;4.6131,.8589,0;1,-.0001,0;5.1657,2.8732,0;5.686,2.4518,0;1.5672,1.9818,0;2.2502,2.1647,0;2.799,.1157,0;2.1159,-.0672,0;5.9162,1.587,0;5.6777,.9626,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.0671,1.1159,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-5.2892,1.0002,0;-5.2892,.0002,0;-5.7892,.5002,0;-4.0693,-2.6061,0;-3.1182,-2.2972,0;-3.7482,-1.9761,0;-3.4516,-4.5083,0;-2.5005,-4.1995,0;-2.8217,-4.8294,0;-4.3905,-3.2361,0;-4.0816,-4.1872,0;-4.7116,-3.866,0;-.1641,-3.2999,0;-.4853,-3.9299,0;-4.2892,.0002,0;-3.8562,1.7502,0;
Duplicates	DB16840_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16840_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16840_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16840_p0.sdf