CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13814_s0_p0 (11610)

Formula C₂₄H₂₃N₃O₆S

MW 481.52

InChIKey SOROUYSPFADXSN-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.675

PSA 153.33

MR 125.73

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.05122

PM7_Total_Energy_ev -5763.83002

PM7_Electronic_Energy_ev -50957.64847

PM7_Dipole_Debye 6.5189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 449.48

PM7_COSMO_Volue_cubic_ang 551.84

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -5.217

PM7_Electronigativity_ev 5.217

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 3.3784867179741807

OPENEYE_Name [(1~{R})-3-oxo-1~{H}-isobenzofuran-1-yl] (2~{S},5~{R},6~{R})-6-[[(2~{R})-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)OC4c5ccccc5C(=O)O4)(C)C)N

Canonical_SMILES O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O[C@H]1OC(=O)c2c1cccc2)(C)C

InChI 1/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/f/h26H

InChI_3D 1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23-/m1/s1

AuxInfo 1/1/N:22,23,1,4,5,2,3,8,9,6,7,12,10,11,24,18,19,16,14,20,13,15,17,21,26,27,25,31,29,28,30,32,33,34/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;;;;s11;s14;s15;s18;s19;s21;s21;s12s16;s14s19s20;s24;s16s18;d13;d14;d15;d16;s13s17;s15s17;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s26;s26;s27;/rC:-6.2604,.866,0;4.4184,-5.2629,0;4.4187,-4.2571,0;-5.7629,1.7335,0;-5.7629,-.0015,0;3.5503,-5.7606,0;3.5508,-3.749,0;-4.7577,1.7335,0;-4.7577,-.0015,0;2.6824,-5.2637,0;2.6827,-4.2566,0;-4.25,.866,0;1.7245,-5.5748,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;1.7249,-3.9454,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;1.4153,-6.5258,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;1.1327,-4.7598,0;2.1318,-3.0319,0;1.9514,.3089,0;-6.7604,.866,0;4.851,-5.5136,0;4.8525,-4.0085,0;-6.0135,2.1662,0;-6.0135,-.4341,0;3.5504,-6.2606,0;3.5509,-3.249,0;-4.509,2.1673,0;-4.509,-.4352,0;1.292,-3.6952,0;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;-2.5,.366,0;-2.933,2.116,0;-2.067,2.116,0;-1.25,-.433,0;

Duplicates DB13814_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13814_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13814_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13814_s0_p0.sdf

Formula	C₂₄H₂₃N₃O₆S
MW	481.52
InChIKey	SOROUYSPFADXSN-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.675
PSA	153.33
MR	125.73
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.05122
PM7_Total_Energy_ev	-5763.83002
PM7_Electronic_Energy_ev	-50957.64847
PM7_Dipole_Debye	6.5189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	449.48
PM7_COSMO_Volue_cubic_ang	551.84
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-5.217
PM7_Electronigativity_ev	5.217
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	3.3784867179741807
OPENEYE_Name	[(1~{R})-3-oxo-1~{H}-isobenzofuran-1-yl] (2~{S},5~{R},6~{R})-6-[[(2~{R})-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)OC4c5ccccc5C(=O)O4)(C)C)N
Canonical_SMILES	O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O[C@H]1OC(=O)c2c1cccc2)(C)C
InChI	1/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/f/h26H
InChI_3D	1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23-/m1/s1
AuxInfo	1/1/N:22,23,1,4,5,2,3,8,9,6,7,12,10,11,24,18,19,16,14,20,13,15,17,21,26,27,25,31,29,28,30,32,33,34/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;;;;s11;s14;s15;s18;s19;s21;s21;s12s16;s14s19s20;s24;s16s18;d13;d14;d15;d16;s13s17;s15s17;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s26;s26;s27;/rC:-6.2604,.866,0;4.4184,-5.2629,0;4.4187,-4.2571,0;-5.7629,1.7335,0;-5.7629,-.0015,0;3.5503,-5.7606,0;3.5508,-3.749,0;-4.7577,1.7335,0;-4.7577,-.0015,0;2.6824,-5.2637,0;2.6827,-4.2566,0;-4.25,.866,0;1.7245,-5.5748,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;1.7249,-3.9454,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;1.4153,-6.5258,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;1.1327,-4.7598,0;2.1318,-3.0319,0;1.9514,.3089,0;-6.7604,.866,0;4.851,-5.5136,0;4.8525,-4.0085,0;-6.0135,2.1662,0;-6.0135,-.4341,0;3.5504,-6.2606,0;3.5509,-3.249,0;-4.509,2.1673,0;-4.509,-.4352,0;1.292,-3.6952,0;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;-2.5,.366,0;-2.933,2.116,0;-2.067,2.116,0;-1.25,-.433,0;
Duplicates	DB13814_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13814_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13814_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13814_s0_p0.sdf