CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2286_p7 (527)

Formula C₁₅H₁₉N₄O₉S

MW 431.4

InChIKey JMCGENBWRIPSAH-BEICTBGLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -4.6

logP -1.9652

PSA 249.5

MR 100.211

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.11246

PM7_Total_Energy_ev -5680.08164

PM7_Electronic_Energy_ev -46617.63995

PM7_Dipole_Debye 8.31961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.427

PM7_LUMO_Energy_ev 1.479

PM7_COSMO_Area_square_ang 364.08

PM7_COSMO_Volue_cubic_ang 457.85

PM7_Electron_Affinity_ev -1.479

PM7_Ionization_Energy_ev 6.427

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -2.474

PM7_Electronigativity_ev 2.474

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 0.77418112825702

OPENEYE_Name (6~{R},7~{S})-7-[[(5~{R})-5-azaniumyl-5-carboxylato-pentanoyl]amino]-3-(carbamoyloxymethyl)-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES C1(=C(CSC2N1C(=O)C2(NC(=O)CCCC(C(=O)[O-])[NH3+])O)COC(=O)N)C(=O)[O-]

Canonical_SMILES NC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@](C2=O)(O)NC(=O)CCC[C@H](C(=O)O)[NH3+]

InChI 1/C15H20N4O9S/c16-7(10(21)22)2-1-3-8(20)18-15(27)12(25)19-9(11(23)24)6(4-28-14(17)26)5-29-13(15)19/h7,13,27H,1-5,16H2,(H2,17,26)(H,18,20)(H,21,22)(H,23,24)/p-1/fC15H19N4O9S/h16,18H,17H2/q-1

InChI_3D 1S/C15H20N4O9S/c16-7(10(21)22)2-1-3-8(20)18-15(27)12(25)19-9(11(23)24)6(4-28-14(17)26)5-29-13(15)19/h7,13,27H,1-5,16H2,(H2,17,26)(H,18,20)(H,21,22)(H,23,24)/p+1/t7-,13-,15+/m1/s1

AuxInfo 1/1/N:13,14,12,11,8,2,15,5,1,6,4,3,9,7,10,18,17,19,16,22,23,26,21,25,20,24,27,28,29/E:(21,22)(23,24)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCNNN+NOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;;s3s9;s2;s5;s12;s13;s6s14;s1s3s9;s7;s15;s5s10;d3;d4;d5;d6;d7;s4;s6;s10;s7s11;s8s9;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s27;s18;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-8.2429,2.8718,0;2.5973,-.504,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;.8653,-.5013,0;-5.2429,1.8718,0;-6.2429,1.8718,0;-7.2429,1.8718,0;-8.2429,1.8718,0;-1.7375,.0003,0;3.4626,-1.0053,0;-9.2429,1.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-7.3769,3.3718,0;2.5988,.496,0;-.0079,-2.0011,0;-9.1089,3.3718,0;-2.7429,2.7558,0;1.7305,-1.0026,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-6.2429,2.3718,0;-6.2429,1.3718,0;-7.2429,1.3718,0;-7.2429,2.3718,0;-8.2429,1.3718,0;3.896,-.7559,0;3.4618,-1.5053,0;-9.2429,1.3718,0;-9.2429,2.3718,0;-3.9929,.5728,0;-2.3099,3.0058,0;-9.7429,1.8718,0;

Duplicates ChEBI2286_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2286_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2286_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2286_p7.sdf

Formula	C₁₅H₁₉N₄O₉S
MW	431.4
InChIKey	JMCGENBWRIPSAH-BEICTBGLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-4.6
logP	-1.9652
PSA	249.5
MR	100.211
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.11246
PM7_Total_Energy_ev	-5680.08164
PM7_Electronic_Energy_ev	-46617.63995
PM7_Dipole_Debye	8.31961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.427
PM7_LUMO_Energy_ev	1.479
PM7_COSMO_Area_square_ang	364.08
PM7_COSMO_Volue_cubic_ang	457.85
PM7_Electron_Affinity_ev	-1.479
PM7_Ionization_Energy_ev	6.427
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-2.474
PM7_Electronigativity_ev	2.474
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	0.77418112825702
OPENEYE_Name	(6~{R},7~{S})-7-[[(5~{R})-5-azaniumyl-5-carboxylato-pentanoyl]amino]-3-(carbamoyloxymethyl)-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	C1(=C(CSC2N1C(=O)C2(NC(=O)CCCC(C(=O)[O-])[NH3+])O)COC(=O)N)C(=O)[O-]
Canonical_SMILES	NC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@](C2=O)(O)NC(=O)CCC[C@H](C(=O)O)[NH3+]
InChI	1/C15H20N4O9S/c16-7(10(21)22)2-1-3-8(20)18-15(27)12(25)19-9(11(23)24)6(4-28-14(17)26)5-29-13(15)19/h7,13,27H,1-5,16H2,(H2,17,26)(H,18,20)(H,21,22)(H,23,24)/p-1/fC15H19N4O9S/h16,18H,17H2/q-1
InChI_3D	1S/C15H20N4O9S/c16-7(10(21)22)2-1-3-8(20)18-15(27)12(25)19-9(11(23)24)6(4-28-14(17)26)5-29-13(15)19/h7,13,27H,1-5,16H2,(H2,17,26)(H,18,20)(H,21,22)(H,23,24)/p+1/t7-,13-,15+/m1/s1
AuxInfo	1/1/N:13,14,12,11,8,2,15,5,1,6,4,3,9,7,10,18,17,19,16,22,23,26,21,25,20,24,27,28,29/E:(21,22)(23,24)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCNNN+NOOOOOO-O-OOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;;s3s9;s2;s5;s12;s13;s6s14;s1s3s9;s7;s15;s5s10;d3;d4;d5;d6;d7;s4;s6;s10;s7s11;s8s9;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s27;s18;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-8.2429,2.8718,0;2.5973,-.504,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;.8653,-.5013,0;-5.2429,1.8718,0;-6.2429,1.8718,0;-7.2429,1.8718,0;-8.2429,1.8718,0;-1.7375,.0003,0;3.4626,-1.0053,0;-9.2429,1.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-7.3769,3.3718,0;2.5988,.496,0;-.0079,-2.0011,0;-9.1089,3.3718,0;-2.7429,2.7558,0;1.7305,-1.0026,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-6.2429,2.3718,0;-6.2429,1.3718,0;-7.2429,1.3718,0;-7.2429,2.3718,0;-8.2429,1.3718,0;3.896,-.7559,0;3.4618,-1.5053,0;-9.2429,1.3718,0;-9.2429,2.3718,0;-3.9929,.5728,0;-2.3099,3.0058,0;-9.7429,1.8718,0;
Duplicates	ChEBI2286_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2286_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2286_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2286_p7.sdf