CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00607 (665)

Formula C₂₁H₂₂N₂O₅S

MW 414.48

InChIKey GPXLMGHLHQJAGZ-ZVNAXFNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.8126

PSA 121.24

MR 114.076

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.545

PM7_Total_Energy_ev -4901.09143

PM7_Electronic_Energy_ev -41928.18137

PM7_Dipole_Debye 5.66017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 382.76

PM7_COSMO_Volue_cubic_ang 481.9

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 3.291405936777178

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

SMILES c1ccc2c(c1)ccc(c2C(=O)NC3C(=O)N4C3SC(C4C(=O)O)(C)C)OCC

Canonical_SMILES CCOc1ccc2c(c1C(=O)N[C@@H]1C(=O)N3[C@@H]1SC([C@@H]3C(=O)O)(C)C)cccc2

InChI 1/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/f/h22,26H

InChI_3D 1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1

AuxInfo 1/1/N:20,18,19,21,1,2,3,4,5,6,7,8,10,9,14,15,12,11,16,13,17,23,22,25,24,26,27,28,29/E:(2,3)(26,27)/F:20,18,19,21,1,2,3,4,5,6,7,8,10,9,14,15,12,11,16,13,17,23,22,25,24,27,26,28,29/E:(2,3)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;;s9;;s11;s13;s14;s15;s17;s17;;s20;s11s15s16;s12s14;d11;d12;d13;s13;s10s21;s16s17;s1;s2;s3;s4;s5;s6;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s27;/rC:-4.0054,3.4713,0;-2.9997,3.4686,0;-4.5056,2.6047,0;-2.4943,2.5993,0;-4.5113,.8688,0;-4.0125,-.0035,0;-4.0101,1.7342,0;-3.0044,1.7328,0;-2.5,.866,0;-3.0068,-.0049,0;0,-1.0001,0;-1.5,.866,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-3.5131,-2.6018,0;-3.011,-1.737,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;-1,1.7321,0;2.1318,-3.0319,0;.5497,-2.3271,0;-2.5089,-.8721,0;1.9514,.3089,0;-4.2549,3.9046,0;-2.7498,3.9016,0;-5.0056,2.6062,0;-1.9943,2.598,0;-5.0113,.8702,0;-4.2637,-.4358,0;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;-3.9455,-2.3508,0;-3.0807,-2.8528,0;-3.7641,-3.0342,0;-3.4434,-1.4859,0;-2.5786,-1.988,0;-1.25,-.433,0;.3462,-2.7839,0;

Duplicates DB00607

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00607.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00607.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00607.sdf

Formula	C₂₁H₂₂N₂O₅S
MW	414.48
InChIKey	GPXLMGHLHQJAGZ-ZVNAXFNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.8126
PSA	121.24
MR	114.076
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.545
PM7_Total_Energy_ev	-4901.09143
PM7_Electronic_Energy_ev	-41928.18137
PM7_Dipole_Debye	5.66017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	382.76
PM7_COSMO_Volue_cubic_ang	481.9
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	3.291405936777178
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1ccc2c(c1)ccc(c2C(=O)NC3C(=O)N4C3SC(C4C(=O)O)(C)C)OCC
Canonical_SMILES	CCOc1ccc2c(c1C(=O)N[C@@H]1C(=O)N3[C@@H]1SC([C@@H]3C(=O)O)(C)C)cccc2
InChI	1/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/f/h22,26H
InChI_3D	1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1
AuxInfo	1/1/N:20,18,19,21,1,2,3,4,5,6,7,8,10,9,14,15,12,11,16,13,17,23,22,25,24,26,27,28,29/E:(2,3)(26,27)/F:20,18,19,21,1,2,3,4,5,6,7,8,10,9,14,15,12,11,16,13,17,23,22,25,24,27,26,28,29/E:(2,3)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;;s9;;s11;s13;s14;s15;s17;s17;;s20;s11s15s16;s12s14;d11;d12;d13;s13;s10s21;s16s17;s1;s2;s3;s4;s5;s6;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s27;/rC:-4.0054,3.4713,0;-2.9997,3.4686,0;-4.5056,2.6047,0;-2.4943,2.5993,0;-4.5113,.8688,0;-4.0125,-.0035,0;-4.0101,1.7342,0;-3.0044,1.7328,0;-2.5,.866,0;-3.0068,-.0049,0;0,-1.0001,0;-1.5,.866,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-3.5131,-2.6018,0;-3.011,-1.737,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;-1,1.7321,0;2.1318,-3.0319,0;.5497,-2.3271,0;-2.5089,-.8721,0;1.9514,.3089,0;-4.2549,3.9046,0;-2.7498,3.9016,0;-5.0056,2.6062,0;-1.9943,2.598,0;-5.0113,.8702,0;-4.2637,-.4358,0;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;-3.9455,-2.3508,0;-3.0807,-2.8528,0;-3.7641,-3.0342,0;-3.4434,-1.4859,0;-2.5786,-1.988,0;-1.25,-.433,0;.3462,-2.7839,0;
Duplicates	DB00607
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00607.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00607.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00607.sdf