CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32287_m1_p7 (10208)

Formula C₂₁H₂₄N₃O₇S

MW 462.5

InChIKey ZKUKMWMSYCIYRD-NJWSJKIVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 0.4435

PSA 172

MR 118.397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.11351

PM7_Total_Energy_ev -5697.46773

PM7_Electronic_Energy_ev -47854.56825

PM7_Dipole_Debye 24.11688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.464

PM7_LUMO_Energy_ev -4.204

PM7_COSMO_Area_square_ang 451.39

PM7_COSMO_Volue_cubic_ang 524.81

PM7_Electron_Affinity_ev 4.204

PM7_Ionization_Energy_ev 11.464

PM7_Energy_Gap_ev 7.26

PM7_Global_Hardness_ev 3.63

PM7_Global_Softness_ev 0.27548209366391185

PM7_Chemical_Potential_ev -7.834

PM7_Electronigativity_ev 7.834

PM7_Back_Donation_Energy_ev -0.9075

PM7_Electrophilicity_ev 8.453382369146006

OPENEYE_Name [(1~{R})-2-[[(2~{S},5~{R},6~{R})-3,3-dimethyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCc4c(oc(=O)o4)C)(C)C)[NH3+]

Canonical_SMILES O=C([C@@H](c1ccccc1)[NH3+])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCc1oc(=O)oc1C)(C)C

InChI 1/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/p+1/fC21H24N3O7S/h22-23H/q+1

InChI_3D 1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/p+1/t13-,14-,15+,18-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,20,7,6,8,21,13,14,12,9,15,11,10,16,23,24,22,28,25,27,26,31,29,30,32/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;s9;s11;s13;s14;s7;s16;s16;s8;s6s12;s9s14s15;s21;s12s13;d9;d10;d11;d12;s7s10;s8s10;s11s20;s15s16;s1;s2;s3;s4;s5;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s23;s24;s23;/rC:-6.2604,.866,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-4.25,.866,0;-1.243,-4.3588,0;-.2641,-4.1541,0;0,-1.0001,0;-.4343,-5.7647,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;-1.9849,-3.6883,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;-2.5,.866,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;-.7071,-1.7072,0;-.2283,-6.7432,0;2.1318,-3.0319,0;-1,1.7321,0;-1.3482,-5.3547,0;.2385,-5.0189,0;.5497,-2.3271,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-4.509,2.1673,0;-4.509,-.4352,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;-2.3201,-4.0593,0;-1.6496,-3.3174,0;-2.3558,-3.353,0;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;-.314,-3.0372,0;.5995,-3.4441,0;-2.5,.366,0;-3,1.866,0;-2,1.866,0;-1.25,-.433,0;-2.5,2.366,0;

Duplicates ChEBI32287_m1_p7;ChEBI135748_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32287_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32287_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32287_m1_p7.sdf

Formula	C₂₁H₂₄N₃O₇S
MW	462.5
InChIKey	ZKUKMWMSYCIYRD-NJWSJKIVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	0.4435
PSA	172
MR	118.397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.11351
PM7_Total_Energy_ev	-5697.46773
PM7_Electronic_Energy_ev	-47854.56825
PM7_Dipole_Debye	24.11688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.464
PM7_LUMO_Energy_ev	-4.204
PM7_COSMO_Area_square_ang	451.39
PM7_COSMO_Volue_cubic_ang	524.81
PM7_Electron_Affinity_ev	4.204
PM7_Ionization_Energy_ev	11.464
PM7_Energy_Gap_ev	7.26
PM7_Global_Hardness_ev	3.63
PM7_Global_Softness_ev	0.27548209366391185
PM7_Chemical_Potential_ev	-7.834
PM7_Electronigativity_ev	7.834
PM7_Back_Donation_Energy_ev	-0.9075
PM7_Electrophilicity_ev	8.453382369146006
OPENEYE_Name	[(1~{R})-2-[[(2~{S},5~{R},6~{R})-3,3-dimethyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)OCc4c(oc(=O)o4)C)(C)C)[NH3+]
Canonical_SMILES	O=C([C@@H](c1ccccc1)[NH3+])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCc1oc(=O)oc1C)(C)C
InChI	1/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/p+1/fC21H24N3O7S/h22-23H/q+1
InChI_3D	1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/p+1/t13-,14-,15+,18-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,20,7,6,8,21,13,14,12,9,15,11,10,16,23,24,22,28,25,27,26,31,29,30,32/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;s9;s11;s13;s14;s7;s16;s16;s8;s6s12;s9s14s15;s21;s12s13;d9;d10;d11;d12;s7s10;s8s10;s11s20;s15s16;s1;s2;s3;s4;s5;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s23;s24;s23;/rC:-6.2604,.866,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-4.25,.866,0;-1.243,-4.3588,0;-.2641,-4.1541,0;0,-1.0001,0;-.4343,-5.7647,0;1.5442,-2.2228,0;-1.5,.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;-1.9849,-3.6883,0;3.8398,.6707,0;3.2822,-1.1694,0;.1428,-3.2406,0;-2.5,.866,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;-.7071,-1.7072,0;-.2283,-6.7432,0;2.1318,-3.0319,0;-1,1.7321,0;-1.3482,-5.3547,0;.2385,-5.0189,0;.5497,-2.3271,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-4.509,2.1673,0;-4.509,-.4352,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;-2.3201,-4.0593,0;-1.6496,-3.3174,0;-2.3558,-3.353,0;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;-.314,-3.0372,0;.5995,-3.4441,0;-2.5,.366,0;-3,1.866,0;-2,1.866,0;-1.25,-.433,0;-2.5,2.366,0;
Duplicates	ChEBI32287_m1_p7;ChEBI135748_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32287_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32287_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32287_m1_p7.sdf