CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3534_p7_t0 (1353)

Formula C₁₆H₁₇N₃O₄S

MW 347.39

InChIKey ZAIPMKNFIOOWCQ-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.17

logP 0.0569

PSA 139.65

MR 93.3096

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.12515

PM7_Total_Energy_ev -4108.50699

PM7_Electronic_Energy_ev -32039.83482

PM7_Dipole_Debye 8.02889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 321.04

PM7_COSMO_Volue_cubic_ang 384.24

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 3.0676979874542605

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{R})-2-azaniumyl-2-phenyl-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])C)[NH3+]

Canonical_SMILES [NH3+][C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C

InChI 1/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/f/h17-18H

InChI_3D 1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p+1/t10-,11-,15-/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,5,12,8,6,16,13,7,11,9,14,10,18,19,17,22,20,21,23,24/E:(3,4)(5,6)(22,23)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNN+NOOOO-SHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;s8;s9;s13;s8;s6s11;s7s9s14;s16;s11s13;d9;d10;d11;s10;s12s14;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s15;s15;s16;s18;s18;s19;s18;/rC:-9.0033,1.8718,0;-8.5058,2.7393,0;-8.5058,1.0043,0;-7.5006,2.7393,0;-7.5006,1.0043,0;-6.9929,1.8718,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;-5.2429,1.8718,0;-1.7375,.0003,0;-5.2429,2.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-.0079,-2.0011,0;-.8713,1.5112,0;-9.5033,1.8718,0;-8.7564,3.172,0;-8.7564,.5717,0;-7.2519,3.1731,0;-7.2519,.5706,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;1.2979,-.752,0;.6146,-.9339,0;-5.2429,1.3718,0;-5.7429,2.8718,0;-4.7429,2.8718,0;-3.9929,.5728,0;-5.2429,3.3718,0;

Duplicates ChEBI3534_p7_t0;ChEBI3535_m1_p7_t0;ChEBI59390_m1_p7_t0;ChEBI59392_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3534_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3534_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3534_p7_t0.sdf

Formula	C₁₆H₁₇N₃O₄S
MW	347.39
InChIKey	ZAIPMKNFIOOWCQ-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.17
logP	0.0569
PSA	139.65
MR	93.3096
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.12515
PM7_Total_Energy_ev	-4108.50699
PM7_Electronic_Energy_ev	-32039.83482
PM7_Dipole_Debye	8.02889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	321.04
PM7_COSMO_Volue_cubic_ang	384.24
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	3.0676979874542605
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{R})-2-azaniumyl-2-phenyl-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])C)[NH3+]
Canonical_SMILES	[NH3+][C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C
InChI	1/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/f/h17-18H
InChI_3D	1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p+1/t10-,11-,15-/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,5,12,8,6,16,13,7,11,9,14,10,18,19,17,22,20,21,23,24/E:(3,4)(5,6)(22,23)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNN+NOOOO-SHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;s8;s9;s13;s8;s6s11;s7s9s14;s16;s11s13;d9;d10;d11;s10;s12s14;s1;s2;s3;s4;s5;s12;s12;s13;s14;s15;s15;s15;s16;s18;s18;s19;s18;/rC:-9.0033,1.8718,0;-8.5058,2.7393,0;-8.5058,1.0043,0;-7.5006,2.7393,0;-7.5006,1.0043,0;-6.9929,1.8718,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;-5.2429,1.8718,0;-1.7375,.0003,0;-5.2429,2.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-.0079,-2.0011,0;-.8713,1.5112,0;-9.5033,1.8718,0;-8.7564,3.172,0;-8.7564,.5717,0;-7.2519,3.1731,0;-7.2519,.5706,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;1.2979,-.752,0;.6146,-.9339,0;-5.2429,1.3718,0;-5.7429,2.8718,0;-4.7429,2.8718,0;-3.9929,.5728,0;-5.2429,3.3718,0;
Duplicates	ChEBI3534_p7_t0;ChEBI3535_m1_p7_t0;ChEBI59390_m1_p7_t0;ChEBI59392_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3534_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3534_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3534_p7_t0.sdf