CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31363_m1 (9333)

Formula C₁₂H₁₂N₆O₁₀S₂

MW 464.38

InChIKey UIMOJFJSJSIGLV-JBCOBSEZNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 44

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 16

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 1

XLogP3 0

XLogP -3.72

logP -0.1846

PSA 290.52

MR 99.2981

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.65105

PM7_Total_Energy_ev -6060.34511

PM7_Electronic_Energy_ev -46819.9333

PM7_Dipole_Debye 23.85939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.512

PM7_LUMO_Energy_ev 3.03

PM7_COSMO_Area_square_ang 390.11

PM7_COSMO_Volue_cubic_ang 453.16

PM7_Electron_Affinity_ev -3.03

PM7_Ionization_Energy_ev 3.512

PM7_Energy_Gap_ev 6.542

PM7_Global_Hardness_ev 3.271

PM7_Global_Softness_ev 0.3057169061449098

PM7_Chemical_Potential_ev -0.241

PM7_Electronigativity_ev 0.241

PM7_Back_Donation_Energy_ev -0.81775

PM7_Electrophilicity_ev 0.008878171812901254

OPENEYE_Name 2-[(~{Z})-[1-(2-aminothiazol-4-yl)-2-[[(2~{S},3~{S})-2-(carbamoyloxymethyl)-4-oxo-1-sulfonato-azetidin-3-yl]amino]-2-oxo-ethylidene]amino]oxyacetate

SMILES c1c(nc(s1)N)C(=NOCC(=O)[O-])C(=O)NC2C(=O)N(C2COC(=O)N)S(=O)(=O)[O-]

Canonical_SMILES NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=NOCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O

InChI 1/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/p-2/fC12H12N6O10S2/h16H,13-14H2/q-2

InChI_3D 1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1

AuxInfo 1/1/N:12,11,1,2,10,7,5,9,6,4,3,8,16,17,13,18,14,15,19,23,22,21,24,20,25,26,27,28,29,30/E:(19,20)(24,25,26)/F:m/E:m/CRV:30.6/rA:42cCCCCCCCCCCCCNNNNNNO-O-OOOOOOOOSSHHHHHHHHHHHH/rB:d1;;;s2;s5;;;s4;s9;s7;s10;s2d3;w5;s4s10;s3;s8;s6s9;s7;;d4;d6;d7;d8;;;s8s12;s11s14;s1s3;s15s20d25d26;s1;s9;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;/rC:-.3065,.9519,0;;1.3131,.9519,0;.343,-5.0442,0;-.5889,-.8082,0;-.1833,-1.7223,0;-4.1609,-1.2989,0;-3.6129,-4.7579,0;-.0625,-4.1302,0;-.9765,-4.5357,0;-3.1665,-1.4048,0;-1.8906,-4.9412,0;1.0014,0,0;-1.5832,-.7024,0;-.571,-5.4497,0;2.2646,1.2597,0;-4.527,-5.1634,0;-.7722,-2.5306,0;-4.7497,-2.1072,0;-1.56,-8.0157,0;1.2761,-5.4038,0;.811,-1.8282,0;-4.5664,-.3848,0;-3.5071,-3.7635,0;-.2672,-7.4422,0;-2.1335,-6.723,0;-2.8047,-5.3467,0;-2.1721,-1.5106,0;.5007,1.5426,0;-1.2004,-7.0826,0;-.7821,1.1062,0;.3945,-3.9274,0;-1.1793,-4.0787,0;-3.1136,-.9076,0;-3.2194,-1.902,0;-2.0934,-4.4842,0;-1.6879,-5.3983,0;2.3692,1.7486,0;2.6357,.9246,0;-4.9311,-4.869,0;-4.5799,-5.6606,0;-1.2694,-2.4776,0;

Duplicates ChEBI31363_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31363_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31363_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31363_m1.sdf

Formula	C₁₂H₁₂N₆O₁₀S₂
MW	464.38
InChIKey	UIMOJFJSJSIGLV-JBCOBSEZNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	44
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	16
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	1
XLogP3	0
XLogP	-3.72
logP	-0.1846
PSA	290.52
MR	99.2981
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.65105
PM7_Total_Energy_ev	-6060.34511
PM7_Electronic_Energy_ev	-46819.9333
PM7_Dipole_Debye	23.85939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.512
PM7_LUMO_Energy_ev	3.03
PM7_COSMO_Area_square_ang	390.11
PM7_COSMO_Volue_cubic_ang	453.16
PM7_Electron_Affinity_ev	-3.03
PM7_Ionization_Energy_ev	3.512
PM7_Energy_Gap_ev	6.542
PM7_Global_Hardness_ev	3.271
PM7_Global_Softness_ev	0.3057169061449098
PM7_Chemical_Potential_ev	-0.241
PM7_Electronigativity_ev	0.241
PM7_Back_Donation_Energy_ev	-0.81775
PM7_Electrophilicity_ev	0.008878171812901254
OPENEYE_Name	2-[(~{Z})-[1-(2-aminothiazol-4-yl)-2-[[(2~{S},3~{S})-2-(carbamoyloxymethyl)-4-oxo-1-sulfonato-azetidin-3-yl]amino]-2-oxo-ethylidene]amino]oxyacetate
SMILES	c1c(nc(s1)N)C(=NOCC(=O)[O-])C(=O)NC2C(=O)N(C2COC(=O)N)S(=O)(=O)[O-]
Canonical_SMILES	NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=NOCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O
InChI	1/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/p-2/fC12H12N6O10S2/h16H,13-14H2/q-2
InChI_3D	1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1
AuxInfo	1/1/N:12,11,1,2,10,7,5,9,6,4,3,8,16,17,13,18,14,15,19,23,22,21,24,20,25,26,27,28,29,30/E:(19,20)(24,25,26)/F:m/E:m/CRV:30.6/rA:42cCCCCCCCCCCCCNNNNNNO-O-OOOOOOOOSSHHHHHHHHHHHH/rB:d1;;;s2;s5;;;s4;s9;s7;s10;s2d3;w5;s4s10;s3;s8;s6s9;s7;;d4;d6;d7;d8;;;s8s12;s11s14;s1s3;s15s20d25d26;s1;s9;s10;s11;s11;s12;s12;s16;s16;s17;s17;s18;/rC:-.3065,.9519,0;;1.3131,.9519,0;.343,-5.0442,0;-.5889,-.8082,0;-.1833,-1.7223,0;-4.1609,-1.2989,0;-3.6129,-4.7579,0;-.0625,-4.1302,0;-.9765,-4.5357,0;-3.1665,-1.4048,0;-1.8906,-4.9412,0;1.0014,0,0;-1.5832,-.7024,0;-.571,-5.4497,0;2.2646,1.2597,0;-4.527,-5.1634,0;-.7722,-2.5306,0;-4.7497,-2.1072,0;-1.56,-8.0157,0;1.2761,-5.4038,0;.811,-1.8282,0;-4.5664,-.3848,0;-3.5071,-3.7635,0;-.2672,-7.4422,0;-2.1335,-6.723,0;-2.8047,-5.3467,0;-2.1721,-1.5106,0;.5007,1.5426,0;-1.2004,-7.0826,0;-.7821,1.1062,0;.3945,-3.9274,0;-1.1793,-4.0787,0;-3.1136,-.9076,0;-3.2194,-1.902,0;-2.0934,-4.4842,0;-1.6879,-5.3983,0;2.3692,1.7486,0;2.6357,.9246,0;-4.9311,-4.869,0;-4.5799,-5.6606,0;-1.2694,-2.4776,0;
Duplicates	ChEBI31363_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31363_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31363_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31363_m1.sdf