CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184021_p0 (98754)

Formula C₁₄H₂₅N₃O₄S

MW 331.43

InChIKey IVBOUFAWPCPFTQ-DZQFSFFNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 47

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.82

logP 1.564

PSA 146.82

MR 85.4476

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.10071

PM7_Total_Energy_ev -3975.62995

PM7_Electronic_Energy_ev -30394.01447

PM7_Dipole_Debye 2.27468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 343.99

PM7_COSMO_Volue_cubic_ang 411.99

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 2.4009245081772934

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

SMILES C(=O)(C(C)NC(=O)C(CC(=O)O)N)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)N

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/h16-18H

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)/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:11,7,8,9,10,12,13,14,3,1,2,4,5,6,15,17,16,21,20,18,19,22/E:(2,3,4,5)(13,14)/rA:47cCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-.8737,-1.4956,0;-2.3832,-3.3539,0;-5.3831,-3.3386,0;;.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;-4.3831,-3.3437,0;-.8788,-2.4956,0;-3.3832,-3.3488,0;-3.3883,-4.3488,0;-.0051,-1,0;-1.8788,-2.4904,0;-1.7371,-.9912,0;-1.8876,-4.2225,0;-5.8787,-2.47,0;-5.8875,-4.2021,0;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;-4.3806,-2.8437,0;-4.3857,-3.8437,0;-.3788,-2.4981,0;-3.3806,-2.8488,0;-2.9565,-4.601,0;-3.8225,-4.5966,0;.4266,-1.2522,0;-2.1265,-2.0562,0;-6.3875,-4.1995,0;

Duplicates ChEBI184021_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184021_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184021_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184021_p0.sdf

Formula	C₁₄H₂₅N₃O₄S
MW	331.43
InChIKey	IVBOUFAWPCPFTQ-DZQFSFFNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	47
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.82
logP	1.564
PSA	146.82
MR	85.4476
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.10071
PM7_Total_Energy_ev	-3975.62995
PM7_Electronic_Energy_ev	-30394.01447
PM7_Dipole_Debye	2.27468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	343.99
PM7_COSMO_Volue_cubic_ang	411.99
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	2.4009245081772934
OPENEYE_Name	(3~{S})-3-amino-4-[[(1~{R})-1-methyl-2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxo-butanoic acid
SMILES	C(=O)(C(C)NC(=O)C(CC(=O)O)N)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)N
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/h16-18H
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)/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:11,7,8,9,10,12,13,14,3,1,2,4,5,6,15,17,16,21,20,18,19,22/E:(2,3,4,5)(13,14)/rA:47cCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-.8737,-1.4956,0;-2.3832,-3.3539,0;-5.3831,-3.3386,0;;.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;-4.3831,-3.3437,0;-.8788,-2.4956,0;-3.3832,-3.3488,0;-3.3883,-4.3488,0;-.0051,-1,0;-1.8788,-2.4904,0;-1.7371,-.9912,0;-1.8876,-4.2225,0;-5.8787,-2.47,0;-5.8875,-4.2021,0;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;-4.3806,-2.8437,0;-4.3857,-3.8437,0;-.3788,-2.4981,0;-3.3806,-2.8488,0;-2.9565,-4.601,0;-3.8225,-4.5966,0;.4266,-1.2522,0;-2.1265,-2.0562,0;-6.3875,-4.1995,0;
Duplicates	ChEBI184021_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184021_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184021_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184021_p0.sdf