CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13300_p7 (11030)

Formula C₁₆H₂₁N₃O₄S

MW 351.42

InChIKey RPBAFSBGYDKNRG-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.74

logP -0.1662

PSA 139.65

MR 95.1146

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.40474

PM7_Total_Energy_ev -4161.54975

PM7_Electronic_Energy_ev -32715.36901

PM7_Dipole_Debye 37.22166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.998

PM7_LUMO_Energy_ev -2.103

PM7_COSMO_Area_square_ang 335.36

PM7_COSMO_Volue_cubic_ang 413.16

PM7_Electron_Affinity_ev 2.103

PM7_Ionization_Energy_ev 6.998

PM7_Energy_Gap_ev 4.895

PM7_Global_Hardness_ev 2.4475

PM7_Global_Softness_ev 0.40858018386108275

PM7_Chemical_Potential_ev -4.5505

PM7_Electronigativity_ev 4.5505

PM7_Back_Donation_Energy_ev -0.611875

PM7_Electrophilicity_ev 4.23024519918284

OPENEYE_Name (2~{S},5~{R},6~{R})-6-[[(2~{R})-2-azaniumyl-2-cyclohexa-1,4-dien-1-yl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES C1=CCC(=CC1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)[O-])(C)C)[NH3+]

Canonical_SMILES [NH3+][C@H](C1=CCC=CC1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C

InChI 1/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/f/h17-18H

InChI_3D 1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/p+1/t9-,10-,11+,14-/m1/s1

AuxInfo 1/1/N:14,15,1,2,8,9,3,4,16,10,11,7,5,12,6,13,18,19,17,22,20,21,23,24/E:(1,2)(22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNN+NOOOO-SHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1s3;s2s4;s5;s6;s10;s11;s13;s13;s4s7;s5s11s12;s16;s7s10;d5;d6;d7;s6;s12s13;s1;s2;s3;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s18;s18;s19;s18;/rC:-6.2604,.866,0;-5.7629,-.0015,0;-4.7577,1.7335,0;-4.25,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-5.7629,1.7335,0;-4.7577,-.0015,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;2.1318,-3.0319,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,-.4341,0;-4.509,2.1673,0;-6.2331,1.9036,0;-5.6766,2.226,0;-4.2885,-.1743,0;-4.8455,-.4937,0;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;-2.5,.366,0;-3,1.866,0;-2,1.866,0;-1.25,-.433,0;-2.5,2.366,0;

Duplicates DB13300_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13300_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13300_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13300_p7.sdf

Formula	C₁₆H₂₁N₃O₄S
MW	351.42
InChIKey	RPBAFSBGYDKNRG-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.74
logP	-0.1662
PSA	139.65
MR	95.1146
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.40474
PM7_Total_Energy_ev	-4161.54975
PM7_Electronic_Energy_ev	-32715.36901
PM7_Dipole_Debye	37.22166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.998
PM7_LUMO_Energy_ev	-2.103
PM7_COSMO_Area_square_ang	335.36
PM7_COSMO_Volue_cubic_ang	413.16
PM7_Electron_Affinity_ev	2.103
PM7_Ionization_Energy_ev	6.998
PM7_Energy_Gap_ev	4.895
PM7_Global_Hardness_ev	2.4475
PM7_Global_Softness_ev	0.40858018386108275
PM7_Chemical_Potential_ev	-4.5505
PM7_Electronigativity_ev	4.5505
PM7_Back_Donation_Energy_ev	-0.611875
PM7_Electrophilicity_ev	4.23024519918284
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[[(2~{R})-2-azaniumyl-2-cyclohexa-1,4-dien-1-yl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	C1=CCC(=CC1)C(C(=O)NC2C(=O)N3C2SC(C3C(=O)[O-])(C)C)[NH3+]
Canonical_SMILES	[NH3+][C@H](C1=CCC=CC1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI	1/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/f/h17-18H
InChI_3D	1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/p+1/t9-,10-,11+,14-/m1/s1
AuxInfo	1/1/N:14,15,1,2,8,9,3,4,16,10,11,7,5,12,6,13,18,19,17,22,20,21,23,24/E:(1,2)(22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNN+NOOOO-SHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1s3;s2s4;s5;s6;s10;s11;s13;s13;s4s7;s5s11s12;s16;s7s10;d5;d6;d7;s6;s12s13;s1;s2;s3;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s18;s18;s19;s18;/rC:-6.2604,.866,0;-5.7629,-.0015,0;-4.7577,1.7335,0;-4.25,.866,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-5.7629,1.7335,0;-4.7577,-.0015,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;1,-1.0001,0;-2.5,1.866,0;-1,0,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;2.1318,-3.0319,0;1.9514,.3089,0;-6.7604,.866,0;-6.0135,-.4341,0;-4.509,2.1673,0;-6.2331,1.9036,0;-5.6766,2.226,0;-4.2885,-.1743,0;-4.8455,-.4937,0;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;-2.5,.366,0;-3,1.866,0;-2,1.866,0;-1.25,-.433,0;-2.5,2.366,0;
Duplicates	DB13300_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13300_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13300_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13300_p7.sdf