CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01163_p0 (1361)

Formula C₁₅H₂₃N₃O₃S

MW 325.43

InChIKey BWWVAEOLVKTZFQ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.72

logP 1.282

PSA 98.51

MR 94.7848

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.23466

PM7_Total_Energy_ev -3773.25451

PM7_Electronic_Energy_ev -29310.95153

PM7_Dipole_Debye 6.41015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 327.77

PM7_COSMO_Volue_cubic_ang 392.68

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -4.5305

PM7_Electronigativity_ev 4.5305

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 2.5200037139349294

OPENEYE_Name (2~{S},5~{R},6~{R})-6-[(~{E})-azepan-1-ylmethyleneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES C1(=O)C(C2N1C(C(S2)(C)C)C(=O)O)N=CN3CCCCCC3

Canonical_SMILES OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)/N=C/N1CCCCCC1

InChI 1/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1

AuxInfo 1/1/N:14,15,4,5,6,7,8,9,2,10,11,1,12,3,13,16,18,17,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(20,21)/F:14,15,4,5,6,7,8,9,2,10,11,1,12,3,13,16,18,17,19,21,20,22/E:(1,2)(3,4)(5,6)(7,8)/rA:45cCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1;s3;s10;s11;s13;s13;w2s10;s1s11s12;s2s8s9;d1;d3;s3;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s21;/rC:0,-1.0001,0;-1.5,.866,0;1.5442,-2.2228,0;-4.7,1.3621,0;-4.6954,.3563,0;-3.9144,1.991,0;-3.912,-.2707,0;-2.9324,1.7677,0;-2.9354,-.0419,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-1,0,0;1,-1.0001,0;-2.5,.866,0;-.7071,-1.7072,0;2.1318,-3.0319,0;.5497,-2.3271,0;1.9514,.3089,0;-1.25,1.299,0;-5.187,1.249,0;-4.9182,1.812,0;-4.9122,-.0943,0;-5.1831,.4663,0;-4.3058,2.3022,0;-3.698,2.4418,0;-3.6936,-.7205,0;-4.3027,-.5827,0;-2.9324,2.2677,0;-2.4448,1.8786,0;-2.4476,-.1517,0;-2.9332,-.5419,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.3462,-2.7839,0;

Duplicates DB01163_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01163_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01163_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01163_p0.sdf

Formula	C₁₅H₂₃N₃O₃S
MW	325.43
InChIKey	BWWVAEOLVKTZFQ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.72
logP	1.282
PSA	98.51
MR	94.7848
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.23466
PM7_Total_Energy_ev	-3773.25451
PM7_Electronic_Energy_ev	-29310.95153
PM7_Dipole_Debye	6.41015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	327.77
PM7_COSMO_Volue_cubic_ang	392.68
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-4.5305
PM7_Electronigativity_ev	4.5305
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	2.5200037139349294
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[(~{E})-azepan-1-ylmethyleneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	C1(=O)C(C2N1C(C(S2)(C)C)C(=O)O)N=CN3CCCCCC3
Canonical_SMILES	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)/N=C/N1CCCCCC1
InChI	1/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1
AuxInfo	1/1/N:14,15,4,5,6,7,8,9,2,10,11,1,12,3,13,16,18,17,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(20,21)/F:14,15,4,5,6,7,8,9,2,10,11,1,12,3,13,16,18,17,19,21,20,22/E:(1,2)(3,4)(5,6)(7,8)/rA:45cCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1;s3;s10;s11;s13;s13;w2s10;s1s11s12;s2s8s9;d1;d3;s3;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s21;/rC:0,-1.0001,0;-1.5,.866,0;1.5442,-2.2228,0;-4.7,1.3621,0;-4.6954,.3563,0;-3.9144,1.991,0;-3.912,-.2707,0;-2.9324,1.7677,0;-2.9354,-.0419,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-1,0,0;1,-1.0001,0;-2.5,.866,0;-.7071,-1.7072,0;2.1318,-3.0319,0;.5497,-2.3271,0;1.9514,.3089,0;-1.25,1.299,0;-5.187,1.249,0;-4.9182,1.812,0;-4.9122,-.0943,0;-5.1831,.4663,0;-4.3058,2.3022,0;-3.698,2.4418,0;-3.6936,-.7205,0;-4.3027,-.5827,0;-2.9324,2.2677,0;-2.4448,1.8786,0;-2.4476,-.1517,0;-2.9332,-.5419,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.3462,-2.7839,0;
Duplicates	DB01163_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01163_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01163_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01163_p0.sdf