CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00485 (511)

Formula C₁₉H₁₇Cl₂N₃O₅S

MW 470.33

InChIKey YFAGHNZHGGCZAX-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 2.38

logP 3.5309

PSA 138.04

MR 115.754

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.72077

PM7_Total_Energy_ev -5306.91433

PM7_Electronic_Energy_ev -45721.54886

PM7_Dipole_Debye 3.24328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 374.38

PM7_COSMO_Volue_cubic_ang 507.31

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 3.1936151131662207

OPENEYE_Name (2~{S},5~{R},6~{R})-6-[[3-(2,6-dichlorophenyl)-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)Cl

Canonical_SMILES OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl

InChI 1/C19H17Cl2N3O5S/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/C19H17Cl2N3O5S/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:17,18,19,1,2,3,9,6,7,5,4,8,13,14,11,10,15,12,16,29,30,22,20,21,24,23,25,27,26,28/E:(2,3)(5,6)(8,9)(20,21)(27,28)/F:17,18,19,1,2,3,9,6,7,5,4,8,13,14,11,10,15,12,16,29,30,22,20,21,24,23,27,25,26,28/E:(2,3)(5,6)(8,9)(20,21)/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOOSClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s4s5;d5;;s5;;s10;s12;s13;s14;s9;s16;s16;d8;s10s14s15;s11s13;d10;d11;d12;s9s20;s12;s15s16;s6;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;1.9514,.3089,0;-2.1433,4.2018,0;-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 DB00485

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00485.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00485.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00485.sdf

Formula	C₁₉H₁₇Cl₂N₃O₅S
MW	470.33
InChIKey	YFAGHNZHGGCZAX-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	2.38
logP	3.5309
PSA	138.04
MR	115.754
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.72077
PM7_Total_Energy_ev	-5306.91433
PM7_Electronic_Energy_ev	-45721.54886
PM7_Dipole_Debye	3.24328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	374.38
PM7_COSMO_Volue_cubic_ang	507.31
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	3.1936151131662207
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[[3-(2,6-dichlorophenyl)-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)Cl
Canonical_SMILES	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
InChI	1/C19H17Cl2N3O5S/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/C19H17Cl2N3O5S/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:17,18,19,1,2,3,9,6,7,5,4,8,13,14,11,10,15,12,16,29,30,22,20,21,24,23,25,27,26,28/E:(2,3)(5,6)(8,9)(20,21)(27,28)/F:17,18,19,1,2,3,9,6,7,5,4,8,13,14,11,10,15,12,16,29,30,22,20,21,24,23,27,25,26,28/E:(2,3)(5,6)(8,9)(20,21)/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOOSClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s4s5;d5;;s5;;s10;s12;s13;s14;s9;s16;s16;d8;s10s14s15;s11s13;d10;d11;d12;s9s20;s12;s15s16;s6;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;1.9514,.3089,0;-2.1433,4.2018,0;-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	DB00485
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00485.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00485.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00485.sdf