CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34789_m1_p0 (11249)

Formula C₁₉H₂₂N₃O₄S

MW 388.46

InChIKey DXVUYOAEDJXBPY-KCVRRNJLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 1.6157

PSA 115.25

MR 112.928

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.79878

PM7_Total_Energy_ev -4548.12828

PM7_Electronic_Energy_ev -38741.86782

PM7_Dipole_Debye 22.56475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.848

PM7_LUMO_Energy_ev 1.939

PM7_COSMO_Area_square_ang 358.42

PM7_COSMO_Volue_cubic_ang 455.5

PM7_Electron_Affinity_ev -1.939

PM7_Ionization_Energy_ev 4.848

PM7_Energy_Gap_ev 6.787

PM7_Global_Hardness_ev 3.3935

PM7_Global_Softness_ev 0.2946810078090467

PM7_Chemical_Potential_ev -1.4545

PM7_Electronigativity_ev 1.4545

PM7_Back_Donation_Energy_ev -0.848375

PM7_Electrophilicity_ev 0.31170918668041847

OPENEYE_Name (2~{S},5~{R},6~{R})-6-[(4~{R})-2,2-dimethyl-5-oxo-4-phenyl-imidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES c1ccc(cc1)C2C(=O)N(C(N2)(C)C)C3C(=O)N4C3SC(C4C(=O)[O-])(C)C

Canonical_SMILES OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N1C(=O)[C@H](NC1(C)C)c1ccccc1

InChI 1/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/p-1/fC19H22N3O4S/q-1

InChI_3D 1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1

AuxInfo 1/1/N:16,17,18,19,1,2,3,4,5,6,10,11,12,7,8,13,9,14,15,20,22,21,24,25,23,26,27/E:(1,2)(3,4)(6,7)(8,9)(25,26)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNO-OOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7;s8;s9;s11;s12;;s14;s14;s15;s15;s10s15;s7s11s15;s8s12s13;s9;d7;d8;d9;s13s14;s1;s2;s3;s4;s5;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:-7.0291,-.1168,0;-6.4457,.6954,0;-6.6227,-1.0305,0;-5.4457,.5929,0;-5.6227,-1.1331,0;-5.0292,-.3219,0;-2.3377,-.8108,0;0,-1.0001,0;1.5442,-2.2228,0;-3.2883,-.5004,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;-2.3378,.811,0;3.8398,.6707,0;3.2822,-1.1694,0;-3.0498,2.4096,0;-1.4715,1.3106,0;-3.2929,.4999,0;-1.75,0,0;1,-1.0001,0;2.1318,-3.0319,0;-2.0288,-1.7619,0;-.7071,-1.7072,0;.5497,-2.3271,0;1.9514,.3089,0;-7.5265,-.0658,0;-6.6509,1.1514,0;-6.9161,-1.4354,0;-5.1541,.999,0;-5.4195,-1.5899,0;-3.392,-.9895,0;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;-3.5066,2.2062,0;-2.5931,2.613,0;-3.2533,2.8664,0;-1.7213,1.7437,0;-1.2218,.8774,0;-1.0384,1.5604,0;-3.6982,.7927,0;

Duplicates ChEBI34789_m1_p0;ChEBI52059_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34789_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34789_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34789_m1_p0.sdf

Formula	C₁₉H₂₂N₃O₄S
MW	388.46
InChIKey	DXVUYOAEDJXBPY-KCVRRNJLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	1.6157
PSA	115.25
MR	112.928
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.79878
PM7_Total_Energy_ev	-4548.12828
PM7_Electronic_Energy_ev	-38741.86782
PM7_Dipole_Debye	22.56475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.848
PM7_LUMO_Energy_ev	1.939
PM7_COSMO_Area_square_ang	358.42
PM7_COSMO_Volue_cubic_ang	455.5
PM7_Electron_Affinity_ev	-1.939
PM7_Ionization_Energy_ev	4.848
PM7_Energy_Gap_ev	6.787
PM7_Global_Hardness_ev	3.3935
PM7_Global_Softness_ev	0.2946810078090467
PM7_Chemical_Potential_ev	-1.4545
PM7_Electronigativity_ev	1.4545
PM7_Back_Donation_Energy_ev	-0.848375
PM7_Electrophilicity_ev	0.31170918668041847
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[(4~{R})-2,2-dimethyl-5-oxo-4-phenyl-imidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(cc1)C2C(=O)N(C(N2)(C)C)C3C(=O)N4C3SC(C4C(=O)[O-])(C)C
Canonical_SMILES	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N1C(=O)[C@H](NC1(C)C)c1ccccc1
InChI	1/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/p-1/fC19H22N3O4S/q-1
InChI_3D	1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1
AuxInfo	1/1/N:16,17,18,19,1,2,3,4,5,6,10,11,12,7,8,13,9,14,15,20,22,21,24,25,23,26,27/E:(1,2)(3,4)(6,7)(8,9)(25,26)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNO-OOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7;s8;s9;s11;s12;;s14;s14;s15;s15;s10s15;s7s11s15;s8s12s13;s9;d7;d8;d9;s13s14;s1;s2;s3;s4;s5;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:-7.0291,-.1168,0;-6.4457,.6954,0;-6.6227,-1.0305,0;-5.4457,.5929,0;-5.6227,-1.1331,0;-5.0292,-.3219,0;-2.3377,-.8108,0;0,-1.0001,0;1.5442,-2.2228,0;-3.2883,-.5004,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;-2.3378,.811,0;3.8398,.6707,0;3.2822,-1.1694,0;-3.0498,2.4096,0;-1.4715,1.3106,0;-3.2929,.4999,0;-1.75,0,0;1,-1.0001,0;2.1318,-3.0319,0;-2.0288,-1.7619,0;-.7071,-1.7072,0;.5497,-2.3271,0;1.9514,.3089,0;-7.5265,-.0658,0;-6.6509,1.1514,0;-6.9161,-1.4354,0;-5.1541,.999,0;-5.4195,-1.5899,0;-3.392,-.9895,0;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;-3.5066,2.2062,0;-2.5931,2.613,0;-3.2533,2.8664,0;-1.7213,1.7437,0;-1.2218,.8774,0;-1.0384,1.5604,0;-3.6982,.7927,0;
Duplicates	ChEBI34789_m1_p0;ChEBI52059_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34789_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34789_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34789_m1_p0.sdf