CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01598_p7 (1825)

Formula C₁₂H₁₇N₃O₄S

MW 299.34

InChIKey ZSKVGTPCRGIANV-BDCRCPFKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 6

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 -1.71

logP 0.4667

PSA 153.01

MR 79.9867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.5104

PM7_Total_Energy_ev -3618.27373

PM7_Electronic_Energy_ev -25457.59776

PM7_Dipole_Debye 6.38903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 291.29

PM7_COSMO_Volue_cubic_ang 336.25

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.324

PM7_Electronigativity_ev 4.324

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 2.4459675562532706

OPENEYE_Name (5~{R},6~{S})-3-[2-(aminomethyleneammonio)ethylsulfanyl]-6-[(1~{R})-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

SMILES C1(=C(CC2N1C(=O)C2C(C)O)SCC[NH+]=CN)C(=O)[O-]

Canonical_SMILES C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCC/[NH]=C/N)O

InChI 1/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/f/h14H,13H2

InChI_3D 1S/C12H18N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,14,16H,2-4,13H2,1H3,(H,18,19)/b14-5+/t6-,7-,9-/m1/s1

AuxInfo 1/1/N:9,10,11,6,4,12,8,2,7,1,3,5,15,13,14,19,16,17,18,20/E:(18,19)/F:m/E:m/rA:37cCCCCCCCCCCCCN+NNOOO-OSHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s3;s6s7;;;s10;s7s9;w4s10;s1s3s8;s4;d3;d5;s5;s12;s2s11;s4;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s15;s15;s19;s13;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;3.5003,2.5977,0;-.2793,-1.7602,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-4.5392,.5002,0;2.0002,1.7318,0;1.5001,.8658,0;-3.5392,.5002,0;2.5003,2.5978,0;-1.5392,-.4999,0;4.0004,3.4636,0;-3.2463,-1.207,0;-.9485,-2.5032,0;.6989,-1.9683,0;-3.5392,-.4998,0;1,-.0001,0;3.7503,2.1646,0;-.7911,1.2659,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.6173,.9941,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;1.5672,1.9819,0;2.4332,1.4818,0;1.9331,.6158,0;1.0671,1.1159,0;-3.5392,1.0002,0;3.7505,3.8967,0;4.5004,3.4636,0;-3.9722,-.7498,0;2.2504,3.0308,0;

Duplicates DB01598_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01598_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01598_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01598_p7.sdf

Formula	C₁₂H₁₇N₃O₄S
MW	299.34
InChIKey	ZSKVGTPCRGIANV-BDCRCPFKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	6
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	-1.71
logP	0.4667
PSA	153.01
MR	79.9867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.5104
PM7_Total_Energy_ev	-3618.27373
PM7_Electronic_Energy_ev	-25457.59776
PM7_Dipole_Debye	6.38903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	291.29
PM7_COSMO_Volue_cubic_ang	336.25
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.324
PM7_Electronigativity_ev	4.324
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	2.4459675562532706
OPENEYE_Name	(5~{R},6~{S})-3-[2-(aminomethyleneammonio)ethylsulfanyl]-6-[(1~{R})-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C1(=C(CC2N1C(=O)C2C(C)O)SCC[NH+]=CN)C(=O)[O-]
Canonical_SMILES	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCC/[NH]=C/N)O
InChI	1/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/f/h14H,13H2
InChI_3D	1S/C12H18N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,14,16H,2-4,13H2,1H3,(H,18,19)/b14-5+/t6-,7-,9-/m1/s1
AuxInfo	1/1/N:9,10,11,6,4,12,8,2,7,1,3,5,15,13,14,19,16,17,18,20/E:(18,19)/F:m/E:m/rA:37cCCCCCCCCCCCCN+NNOOO-OSHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s3;s6s7;;;s10;s7s9;w4s10;s1s3s8;s4;d3;d5;s5;s12;s2s11;s4;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s15;s15;s19;s13;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;3.5003,2.5977,0;-.2793,-1.7602,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-4.5392,.5002,0;2.0002,1.7318,0;1.5001,.8658,0;-3.5392,.5002,0;2.5003,2.5978,0;-1.5392,-.4999,0;4.0004,3.4636,0;-3.2463,-1.207,0;-.9485,-2.5032,0;.6989,-1.9683,0;-3.5392,-.4998,0;1,-.0001,0;3.7503,2.1646,0;-.7911,1.2659,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.6173,.9941,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;1.5672,1.9819,0;2.4332,1.4818,0;1.9331,.6158,0;1.0671,1.1159,0;-3.5392,1.0002,0;3.7505,3.8967,0;4.5004,3.4636,0;-3.9722,-.7498,0;2.2504,3.0308,0;
Duplicates	DB01598_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01598_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01598_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01598_p7.sdf