CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00301 (268)

Formula C₁₉H₁₇ClFN₃O₅S

MW 453.87

InChIKey UIOFUWFRIANQPC-AWHHBVKZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.0166

PSA 138.04

MR 110.702

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.74978

PM7_Total_Energy_ev -5505.47812

PM7_Electronic_Energy_ev -46235.1628

PM7_Dipole_Debye 5.10976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.557

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 368.76

PM7_COSMO_Volue_cubic_ang 492.44

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 9.557

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 3.3266504359608815

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

SMILES c1cc(c(c(c1)Cl)c2c(c(on2)C)C(=O)NC3C(=O)N4C3SC(C4C(=O)O)(C)C)F

Canonical_SMILES O=C1[C@@H](NC(=O)c2c(C)onc2c2c(F)cccc2Cl)[C@@H]2N1[C@@H](C(=O)O)C(S2)(C)C

InChI 1/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/f/h22,27H

InChI_3D 1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1

AuxInfo 1/1/N:17,18,19,1,3,2,9,7,6,5,4,8,13,14,11,10,15,12,16,30,28,22,20,21,24,23,25,27,26,29/E:(2,3)(27,28)/F:17,18,19,1,3,2,9,7,6,5,4,8,13,14,11,10,15,12,16,30,28,22,20,21,24,23,27,25,26,29/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOOFSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s4s5;d5;;s5;;s10;s12;s13;s14;s9;s16;s16;d8;s10s14s15;s11s13;d10;d11;d12;s9s20;s12;s6;s15s16;s7;s1;s2;s3;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s27;/rC:-3.5177,1.9382,0;-3.3039,2.9151,0;-2.7727,1.2633,0;-1.6078,2.5491,0;.866,2.5,0;-2.3528,3.224,0;-1.814,1.5654,0;.0566,3.0897,0;1.6742,3.0888,0;0,-1.0001,0;.866,1.5,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;2.6247,2.7781,0;3.8398,.6707,0;3.2822,-1.1694,0;.365,4.0426,0;1,-1.0001,0;0,1,0;-.7071,-1.7072,0;1.7321,1,0;2.1318,-3.0319,0;1.3696,4.0417,0;.5497,-2.3271,0;-2.1433,4.2018,0;1.9514,.3089,0;-1.0729,.894,0;-3.9939,1.7858,0;-3.6745,3.2508,0;-2.8796,.7749,0;-.5,0,0;2.3841,-1.5594,0;.9219,.4939,0;2.4694,2.3029,0;2.7801,3.2534,0;3.1,2.6228,0;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;-.433,1.25,0;.3462,-2.7839,0;

Duplicates DB00301

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00301.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00301.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00301.sdf

Formula	C₁₉H₁₇ClFN₃O₅S
MW	453.87
InChIKey	UIOFUWFRIANQPC-AWHHBVKZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.0166
PSA	138.04
MR	110.702
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.74978
PM7_Total_Energy_ev	-5505.47812
PM7_Electronic_Energy_ev	-46235.1628
PM7_Dipole_Debye	5.10976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.557
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	368.76
PM7_COSMO_Volue_cubic_ang	492.44
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	9.557
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	3.3266504359608815
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[[3-(2-chloro-6-fluoro-phenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1cc(c(c(c1)Cl)c2c(c(on2)C)C(=O)NC3C(=O)N4C3SC(C4C(=O)O)(C)C)F
Canonical_SMILES	O=C1[C@@H](NC(=O)c2c(C)onc2c2c(F)cccc2Cl)[C@@H]2N1[C@@H](C(=O)O)C(S2)(C)C
InChI	1/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/f/h22,27H
InChI_3D	1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1
AuxInfo	1/1/N:17,18,19,1,3,2,9,7,6,5,4,8,13,14,11,10,15,12,16,30,28,22,20,21,24,23,25,27,26,29/E:(2,3)(27,28)/F:17,18,19,1,3,2,9,7,6,5,4,8,13,14,11,10,15,12,16,30,28,22,20,21,24,23,27,25,26,29/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOOFSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s4s5;d5;;s5;;s10;s12;s13;s14;s9;s16;s16;d8;s10s14s15;s11s13;d10;d11;d12;s9s20;s12;s6;s15s16;s7;s1;s2;s3;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s27;/rC:-3.5177,1.9382,0;-3.3039,2.9151,0;-2.7727,1.2633,0;-1.6078,2.5491,0;.866,2.5,0;-2.3528,3.224,0;-1.814,1.5654,0;.0566,3.0897,0;1.6742,3.0888,0;0,-1.0001,0;.866,1.5,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;2.6247,2.7781,0;3.8398,.6707,0;3.2822,-1.1694,0;.365,4.0426,0;1,-1.0001,0;0,1,0;-.7071,-1.7072,0;1.7321,1,0;2.1318,-3.0319,0;1.3696,4.0417,0;.5497,-2.3271,0;-2.1433,4.2018,0;1.9514,.3089,0;-1.0729,.894,0;-3.9939,1.7858,0;-3.6745,3.2508,0;-2.8796,.7749,0;-.5,0,0;2.3841,-1.5594,0;.9219,.4939,0;2.4694,2.3029,0;2.7801,3.2534,0;3.1,2.6228,0;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;-.433,1.25,0;.3462,-2.7839,0;
Duplicates	DB00301
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00301.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00301.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00301.sdf