CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7448_m1 (3308)

Formula C₂₁H₂₁N₂O₅S

MW 413.47

InChIKey GPXLMGHLHQJAGZ-NSJVUBSPNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.8126

PSA 121.24

MR 114.076

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.16734

PM7_Total_Energy_ev -4889.65189

PM7_Electronic_Energy_ev -41503.21775

PM7_Dipole_Debye 22.58774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.171

PM7_LUMO_Energy_ev 0.699

PM7_COSMO_Area_square_ang 382.85

PM7_COSMO_Volue_cubic_ang 481.15

PM7_Electron_Affinity_ev -0.699

PM7_Ionization_Energy_ev 5.171

PM7_Energy_Gap_ev 5.87

PM7_Global_Hardness_ev 2.935

PM7_Global_Softness_ev 0.34071550255536626

PM7_Chemical_Potential_ev -2.236

PM7_Electronigativity_ev 2.236

PM7_Back_Donation_Energy_ev -0.73375

PM7_Electrophilicity_ev 0.8517369676320272

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-carboxylate

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)/p-1/fC21H21N2O5S/h22H/q-1

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:20,18,19,21,1,2,3,4,5,6,7,8,10,9,14,15,12,11,16,13,17,23,22,26,25,24,27,28,29/E:(2,3)(26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNO-OOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;;s9;;s11;s13;s14;s15;s17;s17;;s20;s11s15s16;s12s14;s13;d11;d12;d13;s10s21;s16s17;s1;s2;s3;s4;s5;s6;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;/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;2.1318,-3.0319,0;-.7071,-1.7072,0;-1,1.7321,0;.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;

Duplicates ChEBI7448_m1;ChEBI51918;ChEBI51919_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7448_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7448_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7448_m1.sdf

Formula	C₂₁H₂₁N₂O₅S
MW	413.47
InChIKey	GPXLMGHLHQJAGZ-NSJVUBSPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.8126
PSA	121.24
MR	114.076
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.16734
PM7_Total_Energy_ev	-4889.65189
PM7_Electronic_Energy_ev	-41503.21775
PM7_Dipole_Debye	22.58774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.171
PM7_LUMO_Energy_ev	0.699
PM7_COSMO_Area_square_ang	382.85
PM7_COSMO_Volue_cubic_ang	481.15
PM7_Electron_Affinity_ev	-0.699
PM7_Ionization_Energy_ev	5.171
PM7_Energy_Gap_ev	5.87
PM7_Global_Hardness_ev	2.935
PM7_Global_Softness_ev	0.34071550255536626
PM7_Chemical_Potential_ev	-2.236
PM7_Electronigativity_ev	2.236
PM7_Back_Donation_Energy_ev	-0.73375
PM7_Electrophilicity_ev	0.8517369676320272
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-carboxylate
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)/p-1/fC21H21N2O5S/h22H/q-1
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:20,18,19,21,1,2,3,4,5,6,7,8,10,9,14,15,12,11,16,13,17,23,22,26,25,24,27,28,29/E:(2,3)(26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNO-OOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;;s9;;s11;s13;s14;s15;s17;s17;;s20;s11s15s16;s12s14;s13;d11;d12;d13;s10s21;s16s17;s1;s2;s3;s4;s5;s6;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;/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;2.1318,-3.0319,0;-.7071,-1.7072,0;-1,1.7321,0;.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;
Duplicates	ChEBI7448_m1;ChEBI51918;ChEBI51919_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7448_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7448_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7448_m1.sdf