CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01598_p0 (1824)

Formula C₁₂H₁₇N₃O₄S

MW 299.34

InChIKey ZSKVGTPCRGIANV-WYDWNVCGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

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 -2.42

logP 0.2525

PSA 141.52

MR 79.024

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.05191

PM7_Total_Energy_ev -3618.38601

PM7_Electronic_Energy_ev -24120.78388

PM7_Dipole_Debye 3.04262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 314.23

PM7_COSMO_Volue_cubic_ang 343.75

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 2.978965996295316

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

SMILES C1(=C(CC2N1C(=O)C2C(C)O)SCCN=CN)C(=O)O

Canonical_SMILES C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCC/N=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/h18H,13H2

InChI_3D 1S/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)/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:9,10,11,6,4,12,8,2,7,1,3,5,15,13,14,19,16,18,17,20/rA:37cCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/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;s18;s19;/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;.8533,-2.4439,0;-3.9722,-.7498,0;

Duplicates DB01598_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01598_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01598_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01598_p0.sdf

Formula	C₁₂H₁₇N₃O₄S
MW	299.34
InChIKey	ZSKVGTPCRGIANV-WYDWNVCGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
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	-2.42
logP	0.2525
PSA	141.52
MR	79.024
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.05191
PM7_Total_Energy_ev	-3618.38601
PM7_Electronic_Energy_ev	-24120.78388
PM7_Dipole_Debye	3.04262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	314.23
PM7_COSMO_Volue_cubic_ang	343.75
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	2.978965996295316
OPENEYE_Name	(5~{R},6~{S})-3-[2-[(~{E})-aminomethyleneamino]ethylsulfanyl]-6-[(1~{R})-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	C1(=C(CC2N1C(=O)C2C(C)O)SCCN=CN)C(=O)O
Canonical_SMILES	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCC/N=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/h18H,13H2
InChI_3D	1S/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)/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:9,10,11,6,4,12,8,2,7,1,3,5,15,13,14,19,16,18,17,20/rA:37cCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/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;s18;s19;/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;.8533,-2.4439,0;-3.9722,-.7498,0;
Duplicates	DB01598_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01598_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01598_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01598_p0.sdf