CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31384_m1_t0 (9363)

Formula C₁₆H₁₄N₇O₅S₄

MW 512.57

InChIKey CXHKZHZLDMQGFF-HRURDSFSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.72

logP 1.3682

PSA 280.07

MR 123.707

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.97312

PM7_Total_Energy_ev -5638.34146

PM7_Electronic_Energy_ev -45709.10397

PM7_Dipole_Debye 20.9037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.467

PM7_LUMO_Energy_ev 0.644

PM7_COSMO_Area_square_ang 448.19

PM7_COSMO_Volue_cubic_ang 536.39

PM7_Electron_Affinity_ev -0.644

PM7_Ionization_Energy_ev 5.467

PM7_Energy_Gap_ev 6.111

PM7_Global_Hardness_ev 3.0555

PM7_Global_Softness_ev 0.3272786777941417

PM7_Chemical_Potential_ev -2.4115

PM7_Electronigativity_ev 2.4115

PM7_Back_Donation_Energy_ev -0.763875

PM7_Electrophilicity_ev 0.9516171248568156

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1c(snn1)SCC2=C(N3C(=O)C(C3SC2)NC(=O)C(=NOC)c4csc(n4)N)C(=O)[O-]

Canonical_SMILES CO/N=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1cnns1)/c1csc(n1)N

InChI 1/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/p-1/fC16H14N7O5S4/h20H,17H2/q-1

InChI_3D 1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1

AuxInfo 1/1/N:15,1,16,12,2,7,3,4,9,13,6,11,8,14,10,5,22,17,18,23,20,19,21,27,25,24,26,28,32,31,29,30/E:(26,27)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNNNNNNNO-OOOOSSSSHHHHHHHHHHHHHH/rB:;d2;d1;;;d6;;s3;s6;s9;s7;s8;s13;;s7;s1;s3d5;d17;w9;s6s8s14;s5;s11s13;s10;d8;d10;d11;s15s20;s2s5;s4s19;s12s14;s4s16;s1;s2;s12;s12;s13;s14;s15;s15;s15;s16;s16;s22;s22;s23;/rC:2.5389,-2.5892,0;-6.7373,2.8437,0;-5.7429,2.7379,0;1.729,-2.0026,0;-6.0805,4.3242,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-7.2429,.1398,0;.8653,-.5013,0;2.2283,-3.5413,0;-5.3368,3.6532,0;1.2267,-3.5426,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-6.7429,1.0058,0;-6.9499,3.8211,0;.917,-2.587,0;-.8713,1.5112,0;1.7305,-1.0026,0;3.0144,-2.4346,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;1.1159,-.0687,0;.6146,-.9339,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;

Duplicates ChEBI31384_m1_t0;ChEBI55494_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31384_m1_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31384_m1_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31384_m1_t0.sdf

Formula	C₁₆H₁₄N₇O₅S₄
MW	512.57
InChIKey	CXHKZHZLDMQGFF-HRURDSFSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.72
logP	1.3682
PSA	280.07
MR	123.707
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.97312
PM7_Total_Energy_ev	-5638.34146
PM7_Electronic_Energy_ev	-45709.10397
PM7_Dipole_Debye	20.9037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.467
PM7_LUMO_Energy_ev	0.644
PM7_COSMO_Area_square_ang	448.19
PM7_COSMO_Volue_cubic_ang	536.39
PM7_Electron_Affinity_ev	-0.644
PM7_Ionization_Energy_ev	5.467
PM7_Energy_Gap_ev	6.111
PM7_Global_Hardness_ev	3.0555
PM7_Global_Softness_ev	0.3272786777941417
PM7_Chemical_Potential_ev	-2.4115
PM7_Electronigativity_ev	2.4115
PM7_Back_Donation_Energy_ev	-0.763875
PM7_Electrophilicity_ev	0.9516171248568156
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1c(snn1)SCC2=C(N3C(=O)C(C3SC2)NC(=O)C(=NOC)c4csc(n4)N)C(=O)[O-]
Canonical_SMILES	CO/N=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1cnns1)/c1csc(n1)N
InChI	1/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/p-1/fC16H14N7O5S4/h20H,17H2/q-1
InChI_3D	1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1
AuxInfo	1/1/N:15,1,16,12,2,7,3,4,9,13,6,11,8,14,10,5,22,17,18,23,20,19,21,27,25,24,26,28,32,31,29,30/E:(26,27)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNNNNNNNO-OOOOSSSSHHHHHHHHHHHHHH/rB:;d2;d1;;;d6;;s3;s6;s9;s7;s8;s13;;s7;s1;s3d5;d17;w9;s6s8s14;s5;s11s13;s10;d8;d10;d11;s15s20;s2s5;s4s19;s12s14;s4s16;s1;s2;s12;s12;s13;s14;s15;s15;s15;s16;s16;s22;s22;s23;/rC:2.5389,-2.5892,0;-6.7373,2.8437,0;-5.7429,2.7379,0;1.729,-2.0026,0;-6.0805,4.3242,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-7.2429,.1398,0;.8653,-.5013,0;2.2283,-3.5413,0;-5.3368,3.6532,0;1.2267,-3.5426,0;-5.7429,1.0058,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-6.7429,1.0058,0;-6.9499,3.8211,0;.917,-2.587,0;-.8713,1.5112,0;1.7305,-1.0026,0;3.0144,-2.4346,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;1.1159,-.0687,0;.6146,-.9339,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;
Duplicates	ChEBI31384_m1_t0;ChEBI55494_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31384_m1_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31384_m1_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31384_m1_t0.sdf