CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7678_p0_t0 (3437)

Formula C₁₅H₂₀N₄O₈S

MW 416.41

InChIKey LSRDVUINCBDNAZ-NKJFSWJLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -5.89

logP 0.1319

PSA 227.65

MR 97.7531

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.56333

PM7_Total_Energy_ev -5396.46393

PM7_Electronic_Energy_ev -39767.82198

PM7_Dipole_Debye 5.43357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 407.91

PM7_COSMO_Volue_cubic_ang 453.36

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -5.3415

PM7_Electronigativity_ev 5.3415

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 3.4222888629003236

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

SMILES C1(=C(CSC2N1C(=O)C2NC(=O)CCCC(C(=O)O)N)COC(=O)N)C(=O)O

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

InChI 1/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/f/h18,22,24H,17H2

InChI_3D 1S/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/t7-,9-,12-/m1/s1

AuxInfo 1/1/N:13,14,12,11,8,2,15,5,9,1,3,10,6,4,7,18,17,19,16,22,20,23,26,21,25,24,27,28/E:(22,23)(24,25)/F:13,14,12,11,8,2,15,5,9,1,3,10,6,4,7,18,17,19,16,22,20,26,23,25,21,24,27,28/rA:48cCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s9;s2;s5;s12;s13;s6s14;s1s3s10;s7;s15;s5s9;d3;d4;d5;d6;d7;s4;s6;s7s11;s8s10;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s25;s26;/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;-2.7429,1.0058,0;-1.7374,1.0058,0;.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;-9.1089,3.3718,0;2.5988,.496,0;-.0079,-2.0011,0;-7.3769,3.3718,0;1.7305,-1.0026,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-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;-7.2429,2.3718,0;-7.2429,1.3718,0;-8.2429,1.3718,0;3.896,-.7559,0;3.4618,-1.5053,0;-9.4929,2.3048,0;-9.4929,1.4388,0;-3.9929,.5728,0;-.0087,-2.5011,0;-7.3769,3.8718,0;

Duplicates ChEBI7678_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7678_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7678_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7678_p0_t0.sdf

Formula	C₁₅H₂₀N₄O₈S
MW	416.41
InChIKey	LSRDVUINCBDNAZ-NKJFSWJLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-5.89
logP	0.1319
PSA	227.65
MR	97.7531
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.56333
PM7_Total_Energy_ev	-5396.46393
PM7_Electronic_Energy_ev	-39767.82198
PM7_Dipole_Debye	5.43357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	407.91
PM7_COSMO_Volue_cubic_ang	453.36
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-5.3415
PM7_Electronigativity_ev	5.3415
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	3.4222888629003236
OPENEYE_Name	(6~{R},7~{R})-7-[[(5~{R})-5-amino-5-carboxy-pentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	C1(=C(CSC2N1C(=O)C2NC(=O)CCCC(C(=O)O)N)COC(=O)N)C(=O)O
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N)CCC[C@H](C(=O)O)N
InChI	1/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/f/h18,22,24H,17H2
InChI_3D	1S/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/t7-,9-,12-/m1/s1
AuxInfo	1/1/N:13,14,12,11,8,2,15,5,9,1,3,10,6,4,7,18,17,19,16,22,20,23,26,21,25,24,27,28/E:(22,23)(24,25)/F:13,14,12,11,8,2,15,5,9,1,3,10,6,4,7,18,17,19,16,22,20,26,23,25,21,24,27,28/rA:48cCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s3;s9;s2;s5;s12;s13;s6s14;s1s3s10;s7;s15;s5s9;d3;d4;d5;d6;d7;s4;s6;s7s11;s8s10;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s19;s25;s26;/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;-2.7429,1.0058,0;-1.7374,1.0058,0;.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;-9.1089,3.3718,0;2.5988,.496,0;-.0079,-2.0011,0;-7.3769,3.3718,0;1.7305,-1.0026,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-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;-7.2429,2.3718,0;-7.2429,1.3718,0;-8.2429,1.3718,0;3.896,-.7559,0;3.4618,-1.5053,0;-9.4929,2.3048,0;-9.4929,1.4388,0;-3.9929,.5728,0;-.0087,-2.5011,0;-7.3769,3.8718,0;
Duplicates	ChEBI7678_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7678_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7678_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7678_p0_t0.sdf