CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI209807 (108679)

Formula C₁₆H₁₇N₃O₇S₂

MW 427.45

InChIKey WZOZEZRFJCJXNZ-DEMPXFHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP 1.1277

PSA 201.8

MR 102.34

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.74799

PM7_Total_Energy_ev -5172.28562

PM7_Electronic_Energy_ev -41334.01252

PM7_Dipole_Debye 7.41793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 373.03

PM7_COSMO_Volue_cubic_ang 465.19

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 3.27550146092038

OPENEYE_Name (6~{R},7~{S})-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1cc(sc1)CC(=O)NC2(C(=O)N3C2SCC(=C3C(=O)O)COC(=O)N)OC

Canonical_SMILES CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N

InChI 1/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/f/h18,21H,17H2

InChI_3D 1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1

AuxInfo 1/1/N:14,1,2,3,15,16,11,6,4,9,5,8,7,12,10,13,18,19,17,22,21,24,20,23,26,25,27,28/E:(21,22)/F:14,1,2,3,15,16,11,6,4,9,5,8,7,12,10,13,18,19,17,22,24,21,20,23,26,25,27,28/rA:45cCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s5;;;s6;;s7s12;;s4s9;s6;s5s7s12;s10;s9s13;d7;d8;d9;d10;s8;s10s16;s13s14;s3s4;s11s12;s1;s2;s3;s11;s11;s12;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;s24;/rC:-8.5353,-.3618,0;-7.5824,-.6699,0;-8.5341,.6382,0;-6.9929,.1398,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.9929,.1398,0;2.5973,-.504,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;-2.7429,3.0058,0;-5.9929,.1398,0;.8653,-.5013,0;-1.7375,.0003,0;3.4626,-1.0053,0;-4.4929,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-4.4929,-.7263,0;2.5988,.496,0;-.0079,-2.0011,0;1.7305,-1.0026,0;-2.7429,2.0058,0;-7.5842,.9519,0;-.8713,1.5112,0;-8.9398,-.6557,0;-7.4278,-1.1454,0;-8.9392,.9313,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;-5.9929,.6398,0;-5.9929,-.3602,0;1.1159,-.0687,0;.6146,-.9339,0;3.896,-.7559,0;3.4618,-1.5053,0;-4.7429,1.4388,0;-.0087,-2.5011,0;

Duplicates ChEBI209807

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000209750-0000209999/ChEBI209807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000209750-0000209999/ChEBI209807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000209750-0000209999/ChEBI209807.sdf

Formula	C₁₆H₁₇N₃O₇S₂
MW	427.45
InChIKey	WZOZEZRFJCJXNZ-DEMPXFHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	1.1277
PSA	201.8
MR	102.34
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.74799
PM7_Total_Energy_ev	-5172.28562
PM7_Electronic_Energy_ev	-41334.01252
PM7_Dipole_Debye	7.41793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	373.03
PM7_COSMO_Volue_cubic_ang	465.19
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	3.27550146092038
OPENEYE_Name	(6~{R},7~{S})-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1cc(sc1)CC(=O)NC2(C(=O)N3C2SCC(=C3C(=O)O)COC(=O)N)OC
Canonical_SMILES	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N
InChI	1/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/f/h18,21H,17H2
InChI_3D	1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1
AuxInfo	1/1/N:14,1,2,3,15,16,11,6,4,9,5,8,7,12,10,13,18,19,17,22,21,24,20,23,26,25,27,28/E:(21,22)/F:14,1,2,3,15,16,11,6,4,9,5,8,7,12,10,13,18,19,17,22,24,21,20,23,26,25,27,28/rA:45cCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s5;;;s6;;s7s12;;s4s9;s6;s5s7s12;s10;s9s13;d7;d8;d9;d10;s8;s10s16;s13s14;s3s4;s11s12;s1;s2;s3;s11;s11;s12;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;s24;/rC:-8.5353,-.3618,0;-7.5824,-.6699,0;-8.5341,.6382,0;-6.9929,.1398,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.9929,.1398,0;2.5973,-.504,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;-2.7429,3.0058,0;-5.9929,.1398,0;.8653,-.5013,0;-1.7375,.0003,0;3.4626,-1.0053,0;-4.4929,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-4.4929,-.7263,0;2.5988,.496,0;-.0079,-2.0011,0;1.7305,-1.0026,0;-2.7429,2.0058,0;-7.5842,.9519,0;-.8713,1.5112,0;-8.9398,-.6557,0;-7.4278,-1.1454,0;-8.9392,.9313,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;-5.9929,.6398,0;-5.9929,-.3602,0;1.1159,-.0687,0;.6146,-.9339,0;3.896,-.7559,0;3.4618,-1.5053,0;-4.7429,1.4388,0;-.0087,-2.5011,0;
Duplicates	ChEBI209807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000209750-0000209999/ChEBI209807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000209750-0000209999/ChEBI209807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000209750-0000209999/ChEBI209807.sdf