CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184021_p7 (98755)

Formula C₁₄H₂₅N₃O₄S

MW 331.43

InChIKey IVBOUFAWPCPFTQ-TXSGWPFENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.45

logP 0.1469

PSA 148.44

MR 86.7053

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.6328

PM7_Total_Energy_ev -3974.0777

PM7_Electronic_Energy_ev -30587.07188

PM7_Dipole_Debye 11.17705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 343.41

PM7_COSMO_Volue_cubic_ang 409.14

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.554

PM7_Electronigativity_ev 4.554

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.482513287048121

OPENEYE_Name (3~{S})-3-azaniumyl-4-[[(1~{R})-1-methyl-2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxo-butanoate

SMILES C(=O)(C(C)NC(=O)C(CC(=O)[O-])[NH3+])NC1C(SC1(C)C)(C)C

Canonical_SMILES OC(=O)C[C@@H](C(=O)N[C@@H](C(=O)NC1C(C)(C)SC1(C)C)C)[NH3+]

InChI 1/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/f/h15-17H

InChI_3D 1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/p+1/t7-,8+/m1/s1

AuxInfo 1/1/N:11,7,8,9,10,12,13,14,3,1,2,4,5,6,15,17,16,20,21,18,19,22/E:(2,3,4,5)(13,14)(18,19)/F:m/E:m/rA:47cCCCCCCCCCCCCCCN+NNOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;;s3;s1s11;s2s12;s14;s1s4;s2s13;d1;d2;d3;s3;s5s6;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s15;/rC:-.8737,-1.4956,0;-2.3832,-3.3539,0;-3.3934,-5.3488,0;;.0051,.9999,0;.9999,-.0051,0;-1.7449,1.0088,0;.0102,1.9999,0;1.9999,-.0102,0;.991,-1.7551,0;-.8839,-3.4955,0;-3.3883,-4.3488,0;-.8788,-2.4956,0;-3.3832,-3.3488,0;-3.3781,-2.3488,0;-.0051,-1,0;-1.8788,-2.4904,0;-1.7371,-.9912,0;-1.8876,-4.2225,0;-4.2619,-5.8444,0;-2.5299,-5.8532,0;1.005,.9948,0;-.5,.0026,0;-1.7474,.5088,0;-1.7423,1.5088,0;-2.2449,1.0114,0;-.4898,2.0024,0;.5102,1.9973,0;.0128,2.4999,0;2.0024,.4898,0;1.9973,-.5102,0;2.4999,-.0128,0;.491,-1.7525,0;1.491,-1.7576,0;.9884,-2.2551,0;-1.3839,-3.493,0;-.3839,-3.4981,0;-.8864,-3.9955,0;-3.8882,-4.3462,0;-2.8883,-4.3513,0;-.3788,-2.4981,0;-3.8831,-3.3463,0;-3.878,-2.3463,0;-2.8781,-2.3514,0;.4266,-1.2522,0;-2.1265,-2.0562,0;-3.3755,-1.8488,0;

Duplicates ChEBI184021_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184021_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184021_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184021_p7.sdf

Formula	C₁₄H₂₅N₃O₄S
MW	331.43
InChIKey	IVBOUFAWPCPFTQ-TXSGWPFENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.45
logP	0.1469
PSA	148.44
MR	86.7053
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.6328
PM7_Total_Energy_ev	-3974.0777
PM7_Electronic_Energy_ev	-30587.07188
PM7_Dipole_Debye	11.17705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	343.41
PM7_COSMO_Volue_cubic_ang	409.14
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.554
PM7_Electronigativity_ev	4.554
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.482513287048121
OPENEYE_Name	(3~{S})-3-azaniumyl-4-[[(1~{R})-1-methyl-2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxo-butanoate
SMILES	C(=O)(C(C)NC(=O)C(CC(=O)[O-])[NH3+])NC1C(SC1(C)C)(C)C
Canonical_SMILES	OC(=O)C[C@@H](C(=O)N[C@@H](C(=O)NC1C(C)(C)SC1(C)C)C)[NH3+]
InChI	1/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/f/h15-17H
InChI_3D	1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/p+1/t7-,8+/m1/s1
AuxInfo	1/1/N:11,7,8,9,10,12,13,14,3,1,2,4,5,6,15,17,16,20,21,18,19,22/E:(2,3,4,5)(13,14)(18,19)/F:m/E:m/rA:47cCCCCCCCCCCCCCCN+NNOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;;s3;s1s11;s2s12;s14;s1s4;s2s13;d1;d2;d3;s3;s5s6;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s15;/rC:-.8737,-1.4956,0;-2.3832,-3.3539,0;-3.3934,-5.3488,0;;.0051,.9999,0;.9999,-.0051,0;-1.7449,1.0088,0;.0102,1.9999,0;1.9999,-.0102,0;.991,-1.7551,0;-.8839,-3.4955,0;-3.3883,-4.3488,0;-.8788,-2.4956,0;-3.3832,-3.3488,0;-3.3781,-2.3488,0;-.0051,-1,0;-1.8788,-2.4904,0;-1.7371,-.9912,0;-1.8876,-4.2225,0;-4.2619,-5.8444,0;-2.5299,-5.8532,0;1.005,.9948,0;-.5,.0026,0;-1.7474,.5088,0;-1.7423,1.5088,0;-2.2449,1.0114,0;-.4898,2.0024,0;.5102,1.9973,0;.0128,2.4999,0;2.0024,.4898,0;1.9973,-.5102,0;2.4999,-.0128,0;.491,-1.7525,0;1.491,-1.7576,0;.9884,-2.2551,0;-1.3839,-3.493,0;-.3839,-3.4981,0;-.8864,-3.9955,0;-3.8882,-4.3462,0;-2.8883,-4.3513,0;-.3788,-2.4981,0;-3.8831,-3.3463,0;-3.878,-2.3463,0;-2.8781,-2.3514,0;.4266,-1.2522,0;-2.1265,-2.0562,0;-3.3755,-1.8488,0;
Duplicates	ChEBI184021_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184021_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184021_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184021_p7.sdf