CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00948 (1111)

Formula C₂₁H₂₅N₅O₈S₂

MW 539.58

InChIKey YPBATNHYBCGSSN-KRFKZRFCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.34

logP 1.4425

PSA 207.18

MR 138.343

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.76292

PM7_Total_Energy_ev -6563.81953

PM7_Electronic_Energy_ev -59395.94782

PM7_Dipole_Debye 8.23183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 476.19

PM7_COSMO_Volue_cubic_ang 584.7

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 3.0458921873168445

OPENEYE_Name (2~{S},5~{R},6~{R})-3,3-dimethyl-6-[[(2~{R})-2-[(3-methylsulfonyl-2-oxo-imidazolidine-1-carbonyl)amino]-2-phenyl-acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)NC(=O)N4C(=O)N(CC4)S(=O)(=O)C

Canonical_SMILES O=C([C@@H](c1ccccc1)NC(=O)N1CCN(C1=O)S(=O)(=O)C)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C

InChI 1/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/f/h22-23,29H

InChI_3D 1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,12,13,6,21,14,15,10,7,16,9,11,8,17,25,26,23,24,22,30,27,29,34,31,28,32,33,35,36/E:(1,2)(5,6)(7,8)(29,30)(33,34)/F:18,19,20,1,2,3,4,5,12,13,6,21,14,15,10,7,16,9,11,8,17,25,26,23,24,22,30,27,34,29,31,28,32,33,35,36/E:(1,2)(5,6)(7,8)(33,34)/CRV:36.6/rA:61cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s7;s9;s14;s15;s17;s17;;s6s10;s7s15s16;s8s11s12;s8s13;s10s14;s11s21;d7;d8;d9;d10;d11;;;s9;s16s17;s20s24d32d33;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s25;s26;s34;/rC:-2.5,4.6264,0;-1.6325,4.1289,0;-3.3675,4.1289,0;-1.6325,3.1237,0;-3.3675,3.1237,0;-2.5,2.616,0;0,-1.0001,0;-5.5878,.811,0;1.5442,-2.2228,0;-1.5,.866,0;-4,0,0;-5.5877,-.8108,0;-6.5383,-.5004,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-8.164,1.6711,0;-2.5,.866,0;1,-1.0001,0;-5,0,0;-6.5429,.4999,0;-1,0,0;-3.5,.866,0;-.7071,-1.7072,0;-5.2786,1.762,0;2.1318,-3.0319,0;-1,1.7321,0;-3.5,-.866,0;-6.7678,1.8961,0;-7.9391,.2749,0;.5497,-2.3271,0;1.9514,.3089,0;-7.3535,1.0855,0;-2.5,5.1264,0;-1.1998,4.3796,0;-3.8001,4.3796,0;-1.1988,2.875,0;-3.8012,2.875,0;-5.1546,-1.0607,0;-5.7913,-1.2675,0;-6.642,-.9895,0;-7.0357,-.4494,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-8.4568,1.2658,0;-7.8712,2.0764,0;-8.5693,1.9639,0;-2.5,.366,0;-1.25,-.433,0;-3.75,1.299,0;.3462,-2.7839,0;

Duplicates DB00948

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00948.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00948.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00948.sdf

Formula	C₂₁H₂₅N₅O₈S₂
MW	539.58
InChIKey	YPBATNHYBCGSSN-KRFKZRFCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.34
logP	1.4425
PSA	207.18
MR	138.343
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.76292
PM7_Total_Energy_ev	-6563.81953
PM7_Electronic_Energy_ev	-59395.94782
PM7_Dipole_Debye	8.23183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	476.19
PM7_COSMO_Volue_cubic_ang	584.7
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	3.0458921873168445
OPENEYE_Name	(2~{S},5~{R},6~{R})-3,3-dimethyl-6-[[(2~{R})-2-[(3-methylsulfonyl-2-oxo-imidazolidine-1-carbonyl)amino]-2-phenyl-acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)NC(=O)N4C(=O)N(CC4)S(=O)(=O)C
Canonical_SMILES	O=C([C@@H](c1ccccc1)NC(=O)N1CCN(C1=O)S(=O)(=O)C)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI	1/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/f/h22-23,29H
InChI_3D	1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,12,13,6,21,14,15,10,7,16,9,11,8,17,25,26,23,24,22,30,27,29,34,31,28,32,33,35,36/E:(1,2)(5,6)(7,8)(29,30)(33,34)/F:18,19,20,1,2,3,4,5,12,13,6,21,14,15,10,7,16,9,11,8,17,25,26,23,24,22,30,27,34,29,31,28,32,33,35,36/E:(1,2)(5,6)(7,8)(33,34)/CRV:36.6/rA:61cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s7;s9;s14;s15;s17;s17;;s6s10;s7s15s16;s8s11s12;s8s13;s10s14;s11s21;d7;d8;d9;d10;d11;;;s9;s16s17;s20s24d32d33;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s25;s26;s34;/rC:-2.5,4.6264,0;-1.6325,4.1289,0;-3.3675,4.1289,0;-1.6325,3.1237,0;-3.3675,3.1237,0;-2.5,2.616,0;0,-1.0001,0;-5.5878,.811,0;1.5442,-2.2228,0;-1.5,.866,0;-4,0,0;-5.5877,-.8108,0;-6.5383,-.5004,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-8.164,1.6711,0;-2.5,.866,0;1,-1.0001,0;-5,0,0;-6.5429,.4999,0;-1,0,0;-3.5,.866,0;-.7071,-1.7072,0;-5.2786,1.762,0;2.1318,-3.0319,0;-1,1.7321,0;-3.5,-.866,0;-6.7678,1.8961,0;-7.9391,.2749,0;.5497,-2.3271,0;1.9514,.3089,0;-7.3535,1.0855,0;-2.5,5.1264,0;-1.1998,4.3796,0;-3.8001,4.3796,0;-1.1988,2.875,0;-3.8012,2.875,0;-5.1546,-1.0607,0;-5.7913,-1.2675,0;-6.642,-.9895,0;-7.0357,-.4494,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-8.4568,1.2658,0;-7.8712,2.0764,0;-8.5693,1.9639,0;-2.5,.366,0;-1.25,-.433,0;-3.75,1.299,0;.3462,-2.7839,0;
Duplicates	DB00948
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00948.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00948.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00948.sdf