CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11935 (9654)

Formula C₁₅H₁₈F₂N₆O₇S₂

MW 496.46

InChIKey UHRBTBZOWWGKMK-AHPXTLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -1.35

logP -0.9618

PSA 219.6

MR 106.629

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.53718

PM7_Total_Energy_ev -6550.4437

PM7_Electronic_Energy_ev -51514.12645

PM7_Dipole_Debye 6.34187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -1.542

PM7_COSMO_Area_square_ang 437.28

PM7_COSMO_Volue_cubic_ang 514.56

PM7_Electron_Affinity_ev 1.542

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -5.4715

PM7_Electronigativity_ev 5.4715

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 3.8093029965644485

OPENEYE_Name (6~{R},7~{R})-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1(nnnn1CCO)SCC2=C(N3C(=O)C(C3OC2)(NC(=O)CSC(F)F)OC)C(=O)O

Canonical_SMILES OCCn1nnnc1SCC1=C(C(=O)O)N2[C@H](OC1)[C@](C2=O)(OC)NC(=O)CSC(F)F

InChI 1/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/f/h18,26H

InChI_3D 1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1

AuxInfo 1/1/N:10,13,14,7,11,12,3,6,2,5,4,8,15,1,9,29,30,21,16,17,18,19,20,27,24,23,26,22,28,25,32,31/E:(16,17)(26,27)/F:10,13,14,7,11,12,3,6,2,5,4,8,15,1,9,29,30,21,16,17,18,19,20,27,24,26,23,22,28,25,32,31/E:(16,17)/rA:50cCCCCCCCCCCCCCCCNNNNNNOOOOOOOFFSSHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;s3;;s4s8;;s3;s6;;s13;;d1;s16;d17;s1s13s18;s2s4s8;s6s9;d4;d5;d6;s7s8;s5;s14;s9s10;s15;s15;s1s11;s12s15;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s21;s26;s27;/rC:1.729,-2.0026,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.9929,.1398,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;-2.7429,3.0058,0;.8653,-.5013,0;-5.9929,.1398,0;3.4905,-2.2808,0;4.4417,-1.9722,0;-7.9929,.1398,0;.9173,-2.5867,0;1.2249,-3.5398,0;2.2265,-3.5441,0;2.5393,-2.5894,0;-1.7375,.0003,0;-4.4929,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-4.4929,-.7263,0;-.8713,1.5112,0;-1.7399,-1.9985,0;5.3929,-1.6636,0;-2.7429,2.0058,0;-7.9929,-.8602,0;-8.9929,.1398,0;1.7305,-1.0026,0;-6.9929,.1398,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;1.1159,-.0687,0;.6146,-.9339,0;-5.9929,-.3602,0;-5.9929,.6398,0;3.6448,-2.7564,0;3.3362,-1.8052,0;4.2874,-1.4966,0;4.596,-2.4478,0;-7.9929,.6398,0;-4.7429,1.4388,0;-1.7407,-2.4985,0;5.497,-1.1746,0;

Duplicates DB11935

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11935.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11935.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11935.sdf

Formula	C₁₅H₁₈F₂N₆O₇S₂
MW	496.46
InChIKey	UHRBTBZOWWGKMK-AHPXTLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-1.35
logP	-0.9618
PSA	219.6
MR	106.629
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.53718
PM7_Total_Energy_ev	-6550.4437
PM7_Electronic_Energy_ev	-51514.12645
PM7_Dipole_Debye	6.34187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-1.542
PM7_COSMO_Area_square_ang	437.28
PM7_COSMO_Volue_cubic_ang	514.56
PM7_Electron_Affinity_ev	1.542
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-5.4715
PM7_Electronigativity_ev	5.4715
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	3.8093029965644485
OPENEYE_Name	(6~{R},7~{R})-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1(nnnn1CCO)SCC2=C(N3C(=O)C(C3OC2)(NC(=O)CSC(F)F)OC)C(=O)O
Canonical_SMILES	OCCn1nnnc1SCC1=C(C(=O)O)N2[C@H](OC1)[C@](C2=O)(OC)NC(=O)CSC(F)F
InChI	1/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/f/h18,26H
InChI_3D	1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1
AuxInfo	1/1/N:10,13,14,7,11,12,3,6,2,5,4,8,15,1,9,29,30,21,16,17,18,19,20,27,24,23,26,22,28,25,32,31/E:(16,17)(26,27)/F:10,13,14,7,11,12,3,6,2,5,4,8,15,1,9,29,30,21,16,17,18,19,20,27,24,26,23,22,28,25,32,31/E:(16,17)/rA:50cCCCCCCCCCCCCCCCNNNNNNOOOOOOOFFSSHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;s3;;s4s8;;s3;s6;;s13;;d1;s16;d17;s1s13s18;s2s4s8;s6s9;d4;d5;d6;s7s8;s5;s14;s9s10;s15;s15;s1s11;s12s15;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s21;s26;s27;/rC:1.729,-2.0026,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.9929,.1398,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;-2.7429,3.0058,0;.8653,-.5013,0;-5.9929,.1398,0;3.4905,-2.2808,0;4.4417,-1.9722,0;-7.9929,.1398,0;.9173,-2.5867,0;1.2249,-3.5398,0;2.2265,-3.5441,0;2.5393,-2.5894,0;-1.7375,.0003,0;-4.4929,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-4.4929,-.7263,0;-.8713,1.5112,0;-1.7399,-1.9985,0;5.3929,-1.6636,0;-2.7429,2.0058,0;-7.9929,-.8602,0;-8.9929,.1398,0;1.7305,-1.0026,0;-6.9929,.1398,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;1.1159,-.0687,0;.6146,-.9339,0;-5.9929,-.3602,0;-5.9929,.6398,0;3.6448,-2.7564,0;3.3362,-1.8052,0;4.2874,-1.4966,0;4.596,-2.4478,0;-7.9929,.6398,0;-4.7429,1.4388,0;-1.7407,-2.4985,0;5.497,-1.1746,0;
Duplicates	DB11935
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11935.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11935.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11935.sdf