CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188839_s0_t0 (103122)

Formula C₁₄H₂₁N₃O₆

MW 327.34

InChIKey LATUYRINCRWMKQ-LUXCBXFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP 0.1244

PSA 121.88

MR 81.7974

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.98434

PM7_Total_Energy_ev -4333.84202

PM7_Electronic_Energy_ev -32487.00299

PM7_Dipole_Debye 7.90386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 333.42

PM7_COSMO_Volue_cubic_ang 391.55

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -5.3025

PM7_Electronigativity_ev 5.3025

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 3.425082988183701

OPENEYE_Name (2,5-dioxopyrrolidin-1-yl) (2~{S})-2,6-diacetamidohexanoate

SMILES C1(=O)CCC(=O)N1OC(=O)C(CCCCNC(=O)C)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)ON1C(=O)CCC1=O)CCCCNC(=O)C

InChI 1/C14H21N3O6/c1-9(18)15-8-4-3-5-11(16-10(2)19)14(22)23-17-12(20)6-7-13(17)21/h11H,3-8H2,1-2H3,(H,15,18)(H,16,19)/f/h15-16H

InChI_3D 1S/C14H21N3O6/c1-9(18)15-8-4-3-5-11(16-10(2)19)14(22)23-17-12(20)6-7-13(17)21/h11H,3-8H2,1-2H3,(H,15,18)(H,16,19)/t11-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,6,7,13,3,4,14,1,2,5,16,17,15,20,21,18,19,22,23/E:(6,7)(12,13)(20,21)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3;s4;;s10;s10;s11;s5s12;s1s2;s3s13;s4s14;d1;d2;d3;d4;d5;s5s15;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;/rC:-.3065,.9518,0;1.3133,.9518,0;5.1296,4.9157,0;-1.2374,5.5399,0;-.3675,3.0413,0;;1.0015,0,0;4.6283,5.781,0;-1.2389,6.5399,0;1.631,4.0443,0;2.631,4.0459,0;.631,4.0428,0;3.6309,4.0474,0;-.369,4.0413,0;.5008,1.5426,0;4.6309,4.0489,0;-.3706,5.0413,0;-1.2577,1.2604,0;2.2648,1.2595,0;6.1296,4.9172,0;-2.1026,5.0386,0;-1.2328,2.54,0;.4993,2.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;5.0609,6.0316,0;4.1957,5.5303,0;4.3776,6.2136,0;-1.7389,6.5392,0;-.7389,6.5407,0;-1.2397,7.0399,0;1.6317,3.5443,0;1.6302,4.5443,0;2.6302,4.5459,0;2.6317,3.5459,0;.6317,3.5428,0;.6302,4.5428,0;3.6302,4.5474,0;3.6317,3.5474,0;-.869,4.0405,0;4.8816,3.6163,0;.0621,5.2919,0;

Duplicates ChEBI188839_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188839_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188839_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188839_s0_t0.sdf

Formula	C₁₄H₂₁N₃O₆
MW	327.34
InChIKey	LATUYRINCRWMKQ-LUXCBXFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	0.1244
PSA	121.88
MR	81.7974
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.98434
PM7_Total_Energy_ev	-4333.84202
PM7_Electronic_Energy_ev	-32487.00299
PM7_Dipole_Debye	7.90386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	333.42
PM7_COSMO_Volue_cubic_ang	391.55
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-5.3025
PM7_Electronigativity_ev	5.3025
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	3.425082988183701
OPENEYE_Name	(2,5-dioxopyrrolidin-1-yl) (2~{S})-2,6-diacetamidohexanoate
SMILES	C1(=O)CCC(=O)N1OC(=O)C(CCCCNC(=O)C)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)ON1C(=O)CCC1=O)CCCCNC(=O)C
InChI	1/C14H21N3O6/c1-9(18)15-8-4-3-5-11(16-10(2)19)14(22)23-17-12(20)6-7-13(17)21/h11H,3-8H2,1-2H3,(H,15,18)(H,16,19)/f/h15-16H
InChI_3D	1S/C14H21N3O6/c1-9(18)15-8-4-3-5-11(16-10(2)19)14(22)23-17-12(20)6-7-13(17)21/h11H,3-8H2,1-2H3,(H,15,18)(H,16,19)/t11-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,6,7,13,3,4,14,1,2,5,16,17,15,20,21,18,19,22,23/E:(6,7)(12,13)(20,21)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3;s4;;s10;s10;s11;s5s12;s1s2;s3s13;s4s14;d1;d2;d3;d4;d5;s5s15;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;/rC:-.3065,.9518,0;1.3133,.9518,0;5.1296,4.9157,0;-1.2374,5.5399,0;-.3675,3.0413,0;;1.0015,0,0;4.6283,5.781,0;-1.2389,6.5399,0;1.631,4.0443,0;2.631,4.0459,0;.631,4.0428,0;3.6309,4.0474,0;-.369,4.0413,0;.5008,1.5426,0;4.6309,4.0489,0;-.3706,5.0413,0;-1.2577,1.2604,0;2.2648,1.2595,0;6.1296,4.9172,0;-2.1026,5.0386,0;-1.2328,2.54,0;.4993,2.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;5.0609,6.0316,0;4.1957,5.5303,0;4.3776,6.2136,0;-1.7389,6.5392,0;-.7389,6.5407,0;-1.2397,7.0399,0;1.6317,3.5443,0;1.6302,4.5443,0;2.6302,4.5459,0;2.6317,3.5459,0;.6317,3.5428,0;.6302,4.5428,0;3.6302,4.5474,0;3.6317,3.5474,0;-.869,4.0405,0;4.8816,3.6163,0;.0621,5.2919,0;
Duplicates	ChEBI188839_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188839_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188839_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188839_s0_t0.sdf