CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3510_t0 (1332)

Formula C₁₅H₁₄N₄O₆S₂

MW 410.42

InChIKey UNJFKXSSGBWRBZ-USUMGGETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP 0.8618

PSA 216.46

MR 101.125

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.74318

PM7_Total_Energy_ev -4900.07756

PM7_Electronic_Energy_ev -37695.91447

PM7_Dipole_Debye 5.13988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 357.55

PM7_COSMO_Volue_cubic_ang 425.74

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 2.8989301819113504

OPENEYE_Name (6~{R},7~{R})-7-[[(~{Z})-2-(2-aminothiazol-4-yl)-4-carboxy-but-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1c(nc(s1)N)C(=CCC(=O)O)C(=O)NC2C(=O)N3C2SCC=C3C(=O)O

Canonical_SMILES OC(=O)C/C=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC=C2C(=O)O)/c1csc(n1)N

InChI 1/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/f/h18,20,24H,16H2

InChI_3D 1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1

AuxInfo 1/1/N:7,15,4,12,1,8,2,5,11,13,10,6,14,9,3,18,16,19,17,23,25,22,20,21,24,27,26/E:(20,21)(24,25)/F:7,15,4,12,1,8,2,5,11,13,10,6,14,9,3,18,16,19,17,25,23,22,20,24,21,27,26/rA:41cCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHH/rB:d1;;;d4;;;s2w7;s5;s8;;s4;s6;s13;s7s11;s2d3;s5s6s14;s3;s10s13;d6;d9;d10;d11;s9;s11;s1s3;s12s14;s1;s4;s7;s12;s12;s13;s14;s15;s15;s18;s18;s19;s24;s25;/rC:-6.7373,.8999,0;-5.7429,1.0058,0;-6.0805,-.5805,0;;-.8716,-.4998,0;-2.7429,.0003,0;-5.7429,2.7379,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-4.7429,4.4699,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.2429,3.6039,0;-5.3368,.0904,0;-1.7375,.0003,0;-5.976,-1.575,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-5.2429,5.3359,0;-.0079,-2.0011,0;-3.7429,4.4699,0;-6.9499,-.0774,0;-.8713,1.5112,0;-7.0712,1.2721,0;.4326,-.2507,0;-6.2429,2.7379,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-4.8099,3.3539,0;-5.6759,3.8539,0;-6.3805,-1.8689,0;-5.5192,-1.7784,0;-3.9929,.5728,0;-.0087,-2.5011,0;-3.4929,4.9029,0;

Duplicates ChEBI3510_t0;ChEBI34618_m1_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3510_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3510_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3510_t0.sdf

Formula	C₁₅H₁₄N₄O₆S₂
MW	410.42
InChIKey	UNJFKXSSGBWRBZ-USUMGGETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	0.8618
PSA	216.46
MR	101.125
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.74318
PM7_Total_Energy_ev	-4900.07756
PM7_Electronic_Energy_ev	-37695.91447
PM7_Dipole_Debye	5.13988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	357.55
PM7_COSMO_Volue_cubic_ang	425.74
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	2.8989301819113504
OPENEYE_Name	(6~{R},7~{R})-7-[[(~{Z})-2-(2-aminothiazol-4-yl)-4-carboxy-but-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1c(nc(s1)N)C(=CCC(=O)O)C(=O)NC2C(=O)N3C2SCC=C3C(=O)O
Canonical_SMILES	OC(=O)C/C=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC=C2C(=O)O)/c1csc(n1)N
InChI	1/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/f/h18,20,24H,16H2
InChI_3D	1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1
AuxInfo	1/1/N:7,15,4,12,1,8,2,5,11,13,10,6,14,9,3,18,16,19,17,23,25,22,20,21,24,27,26/E:(20,21)(24,25)/F:7,15,4,12,1,8,2,5,11,13,10,6,14,9,3,18,16,19,17,25,23,22,20,24,21,27,26/rA:41cCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHH/rB:d1;;;d4;;;s2w7;s5;s8;;s4;s6;s13;s7s11;s2d3;s5s6s14;s3;s10s13;d6;d9;d10;d11;s9;s11;s1s3;s12s14;s1;s4;s7;s12;s12;s13;s14;s15;s15;s18;s18;s19;s24;s25;/rC:-6.7373,.8999,0;-5.7429,1.0058,0;-6.0805,-.5805,0;;-.8716,-.4998,0;-2.7429,.0003,0;-5.7429,2.7379,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-4.7429,4.4699,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.2429,3.6039,0;-5.3368,.0904,0;-1.7375,.0003,0;-5.976,-1.575,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-5.2429,5.3359,0;-.0079,-2.0011,0;-3.7429,4.4699,0;-6.9499,-.0774,0;-.8713,1.5112,0;-7.0712,1.2721,0;.4326,-.2507,0;-6.2429,2.7379,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-4.8099,3.3539,0;-5.6759,3.8539,0;-6.3805,-1.8689,0;-5.5192,-1.7784,0;-3.9929,.5728,0;-.0087,-2.5011,0;-3.4929,4.9029,0;
Duplicates	ChEBI3510_t0;ChEBI34618_m1_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3510_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3510_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3510_t0.sdf