CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7965 (3568)

Formula C₁₆H₁₉N₃O₄S

MW 349.4

InChIKey STWKKPXWUYGWTR-PGYIFSQXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 1.353

PSA 138.03

MR 94.2609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.72893

PM7_Total_Energy_ev -4138.16243

PM7_Electronic_Energy_ev -31920.92979

PM7_Dipole_Debye 6.53952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 336.34

PM7_COSMO_Volue_cubic_ang 407.87

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -4.647

PM7_Electronigativity_ev 4.647

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 2.7197240554156172

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

SMILES c1cc(ccc1CC(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)N

Canonical_SMILES O=C(Cc1ccc(cc1)N)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C

InChI 1/C16H19N3O4S/c1-16(2)12(15(22)23)19-13(21)11(14(19)24-16)18-10(20)7-8-3-5-9(17)6-4-8/h3-6,11-12,14H,7,17H2,1-2H3,(H,18,20)(H,22,23)/f/h18,22H

InChI_3D 1S/C16H19N3O4S/c1-16(2)12(15(22)23)19-13(21)11(14(19)24-16)18-10(20)7-8-3-5-9(17)6-4-8/h3-6,11-12,14H,7,17H2,1-2H3,(H,18,20)(H,22,23)/t11-,12+,14-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,4,16,5,6,9,10,11,7,12,8,13,18,19,17,22,20,21,23,24/E:(1,2)(3,4)(5,6)(22,23)/F:14,15,1,2,3,4,16,5,6,9,10,11,7,12,8,13,18,19,17,22,20,23,21,24/E:(1,2)(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;s10;s11;s13;s13;s5s9;s7s11s12;s6;s9s10;d7;d8;d9;s8;s12s13;s1;s2;s3;s4;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s23;/rC:-3.9975,1.7335,0;-3.9975,-.0015,0;-5.0027,1.7335,0;-5.0027,-.0015,0;-3.5,.866,0;-5.5104,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-6.5104,.866,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;.5497,-2.3271,0;1.9514,.3089,0;-3.7469,2.1662,0;-3.7469,-.4341,0;-5.2514,2.1673,0;-5.2514,-.4352,0;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;-2.5,.366,0;-2.5,1.366,0;-6.7604,1.299,0;-6.7604,.433,0;-1.25,-.433,0;.3462,-2.7839,0;

Duplicates ChEBI7965

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7965.sdf

Formula	C₁₆H₁₉N₃O₄S
MW	349.4
InChIKey	STWKKPXWUYGWTR-PGYIFSQXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	1.353
PSA	138.03
MR	94.2609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.72893
PM7_Total_Energy_ev	-4138.16243
PM7_Electronic_Energy_ev	-31920.92979
PM7_Dipole_Debye	6.53952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	336.34
PM7_COSMO_Volue_cubic_ang	407.87
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-4.647
PM7_Electronigativity_ev	4.647
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	2.7197240554156172
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[[2-(4-aminophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1cc(ccc1CC(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)N
Canonical_SMILES	O=C(Cc1ccc(cc1)N)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI	1/C16H19N3O4S/c1-16(2)12(15(22)23)19-13(21)11(14(19)24-16)18-10(20)7-8-3-5-9(17)6-4-8/h3-6,11-12,14H,7,17H2,1-2H3,(H,18,20)(H,22,23)/f/h18,22H
InChI_3D	1S/C16H19N3O4S/c1-16(2)12(15(22)23)19-13(21)11(14(19)24-16)18-10(20)7-8-3-5-9(17)6-4-8/h3-6,11-12,14H,7,17H2,1-2H3,(H,18,20)(H,22,23)/t11-,12+,14-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,4,16,5,6,9,10,11,7,12,8,13,18,19,17,22,20,21,23,24/E:(1,2)(3,4)(5,6)(22,23)/F:14,15,1,2,3,4,16,5,6,9,10,11,7,12,8,13,18,19,17,22,20,23,21,24/E:(1,2)(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;s8;s10;s11;s13;s13;s5s9;s7s11s12;s6;s9s10;d7;d8;d9;s8;s12s13;s1;s2;s3;s4;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s23;/rC:-3.9975,1.7335,0;-3.9975,-.0015,0;-5.0027,1.7335,0;-5.0027,-.0015,0;-3.5,.866,0;-5.5104,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-6.5104,.866,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;.5497,-2.3271,0;1.9514,.3089,0;-3.7469,2.1662,0;-3.7469,-.4341,0;-5.2514,2.1673,0;-5.2514,-.4352,0;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;-2.5,.366,0;-2.5,1.366,0;-6.7604,1.299,0;-6.7604,.433,0;-1.25,-.433,0;.3462,-2.7839,0;
Duplicates	ChEBI7965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7965.sdf