CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3393_s0 (1225)

Formula C₁₇H₁₈N₂O₆S

MW 378.4

InChIKey FPPNZSSZRUTDAP-KMMRNMMRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 0.8153

PSA 149.31

MR 96.4353

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.25423

PM7_Total_Energy_ev -4651.60273

PM7_Electronic_Energy_ev -36414.01204

PM7_Dipole_Debye 7.61031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 344.18

PM7_COSMO_Volue_cubic_ang 438.15

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -5.455

PM7_Electronigativity_ev 5.455

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 3.5115677366060893

OPENEYE_Name (2~{S},5~{R},6~{R})-6-[[(2~{S})-2-carboxy-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)C(=O)O

Canonical_SMILES O=C([C@H](c1ccccc1)C(=O)O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C

InChI 1/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/f/h18,22,24H

InChI_3D 1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10+,11-,14+/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,17,11,12,9,7,13,10,8,14,19,18,22,20,23,25,21,24,26/E:(1,2)(4,5)(6,7)(22,23)(24,25)/F:15,16,1,2,3,4,5,6,17,11,12,9,7,13,10,8,14,19,18,22,20,25,23,24,21,26/E:(1,2)(4,5)(6,7)/rA:44cCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s8;s11;s12;s14;s14;s6s9s10;s7s12s13;s9s11;d7;d8;d9;d10;s8;s10;s13s14;s1;s2;s3;s4;s5;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s19;s24;s25;/rC:-6.2604,.866,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-4.25,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-2.5,1.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;-3.366,2.366,0;.5497,-2.3271,0;-1.634,2.366,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-4.509,2.1673,0;-4.509,-.4352,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-2.5,.366,0;-1.25,-.433,0;.3462,-2.7839,0;-1.634,2.866,0;

Duplicates ChEBI3393_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3393_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3393_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3393_s0.sdf

Formula	C₁₇H₁₈N₂O₆S
MW	378.4
InChIKey	FPPNZSSZRUTDAP-KMMRNMMRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	0.8153
PSA	149.31
MR	96.4353
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.25423
PM7_Total_Energy_ev	-4651.60273
PM7_Electronic_Energy_ev	-36414.01204
PM7_Dipole_Debye	7.61031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	344.18
PM7_COSMO_Volue_cubic_ang	438.15
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-5.455
PM7_Electronigativity_ev	5.455
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	3.5115677366060893
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[[(2~{S})-2-carboxy-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)O)(C)C)C(=O)O
Canonical_SMILES	O=C([C@H](c1ccccc1)C(=O)O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI	1/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/f/h18,22,24H
InChI_3D	1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10+,11-,14+/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,17,11,12,9,7,13,10,8,14,19,18,22,20,23,25,21,24,26/E:(1,2)(4,5)(6,7)(22,23)(24,25)/F:15,16,1,2,3,4,5,6,17,11,12,9,7,13,10,8,14,19,18,22,20,25,23,24,21,26/E:(1,2)(4,5)(6,7)/rA:44cCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s8;s11;s12;s14;s14;s6s9s10;s7s12s13;s9s11;d7;d8;d9;d10;s8;s10;s13s14;s1;s2;s3;s4;s5;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s19;s24;s25;/rC:-6.2604,.866,0;-5.7629,1.7335,0;-5.7629,-.0015,0;-4.7577,1.7335,0;-4.7577,-.0015,0;-4.25,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-2.5,1.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1,1.7321,0;-3.366,2.366,0;.5497,-2.3271,0;-1.634,2.366,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,2.1662,0;-6.0135,-.4341,0;-4.509,2.1673,0;-4.509,-.4352,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-2.5,.366,0;-1.25,-.433,0;.3462,-2.7839,0;-1.634,2.866,0;
Duplicates	ChEBI3393_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3393_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3393_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3393_s0.sdf