CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3547_p0_t0 (1366)

Formula C₁₆H₁₉N₃O₄S

MW 349.4

InChIKey RDLPVSKMFDYCOR-PGYIFSQXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

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 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.55

logP 1.3777

PSA 138.03

MR 93.3449

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.0328

PM7_Total_Energy_ev -4136.93756

PM7_Electronic_Energy_ev -31589.34651

PM7_Dipole_Debye 4.79934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 337.09

PM7_COSMO_Volue_cubic_ang 402.61

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 2.8467009734093067

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{R})-2-amino-2-cyclohexa-1,4-dien-1-yl-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES C1=CCC(=CC1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C)N

Canonical_SMILES O=C([C@@H](C1=CCC=CC1)N)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C

InChI 1/C16H19N3O4S/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/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/f/h18,22H

InChI_3D 1S/C16H19N3O4S/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/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1

AuxInfo 1/1/N:15,1,2,10,11,3,12,6,5,16,13,4,9,7,14,8,18,19,17,22,20,21,23,24/E:(22,23)/F:15,1,2,10,11,3,12,6,5,16,13,4,9,7,14,8,18,19,17,22,20,23,21,24/rA:43cCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;s4;;s1s3;s2s5;s6;s7;s13;s6;s5s9;s4s7s14;s16;s9s13;d7;d8;d9;s8;s12s14;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s18;s18;s19;s23;/rC:-9.0033,1.8718,0;-8.5058,1.0043,0;-7.5006,2.7393,0;-.8716,-.4998,0;-6.9929,1.8718,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-8.5058,2.7393,0;-7.5006,1.0043,0;.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,.5717,0;-7.2519,3.1731,0;-8.976,2.9094,0;-8.4195,3.2318,0;-7.0314,.8315,0;-7.5884,.5121,0;.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;-5.6759,3.1218,0;-4.8099,3.1218,0;-3.9929,.5728,0;-.0087,-2.5011,0;

Duplicates ChEBI3547_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3547_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3547_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3547_p0_t0.sdf

Formula	C₁₆H₁₉N₃O₄S
MW	349.4
InChIKey	RDLPVSKMFDYCOR-PGYIFSQXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
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	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.55
logP	1.3777
PSA	138.03
MR	93.3449
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.0328
PM7_Total_Energy_ev	-4136.93756
PM7_Electronic_Energy_ev	-31589.34651
PM7_Dipole_Debye	4.79934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	337.09
PM7_COSMO_Volue_cubic_ang	402.61
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	2.8467009734093067
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{R})-2-amino-2-cyclohexa-1,4-dien-1-yl-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	C1=CCC(=CC1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C)N
Canonical_SMILES	O=C([C@@H](C1=CCC=CC1)N)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C
InChI	1/C16H19N3O4S/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/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/f/h18,22H
InChI_3D	1S/C16H19N3O4S/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/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
AuxInfo	1/1/N:15,1,2,10,11,3,12,6,5,16,13,4,9,7,14,8,18,19,17,22,20,21,23,24/E:(22,23)/F:15,1,2,10,11,3,12,6,5,16,13,4,9,7,14,8,18,19,17,22,20,23,21,24/rA:43cCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;s4;;s1s3;s2s5;s6;s7;s13;s6;s5s9;s4s7s14;s16;s9s13;d7;d8;d9;s8;s12s14;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s18;s18;s19;s23;/rC:-9.0033,1.8718,0;-8.5058,1.0043,0;-7.5006,2.7393,0;-.8716,-.4998,0;-6.9929,1.8718,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-8.5058,2.7393,0;-7.5006,1.0043,0;.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,.5717,0;-7.2519,3.1731,0;-8.976,2.9094,0;-8.4195,3.2318,0;-7.0314,.8315,0;-7.5884,.5121,0;.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;-5.6759,3.1218,0;-4.8099,3.1218,0;-3.9929,.5728,0;-.0087,-2.5011,0;
Duplicates	ChEBI3547_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3547_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3547_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3547_p0_t0.sdf