CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178675_s0_p0 (94788)

Formula C₁₁H₂₁N₃O₄

MW 259.3

InChIKey BFDLYDRHDPSQHM-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.77

logP -0.1724

PSA 129.88

MR 68.2364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.45912

PM7_Total_Energy_ev -3375.13718

PM7_Electronic_Energy_ev -22746.844

PM7_Dipole_Debye 1.64586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev 0.594

PM7_COSMO_Area_square_ang 292.7

PM7_COSMO_Volue_cubic_ang 321.12

PM7_Electron_Affinity_ev -0.594

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 10.162

PM7_Global_Hardness_ev 5.081

PM7_Global_Softness_ev 0.19681165124975397

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -1.27025

PM7_Electrophilicity_ev 1.981221117890179

OPENEYE_Name (2~{R},4~{S})-1-[(2~{S})-2,6-diaminohexanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CC(CN1C(=O)C(CCCCN)N)O)O

Canonical_SMILES NCCCC[C@@H](C(=O)N1C[C@H](C[C@@H]1C(=O)O)O)N

InChI 1/C11H21N3O4/c12-4-2-1-3-8(13)10(16)14-6-7(15)5-9(14)11(17)18/h7-9,15H,1-6,12-13H2,(H,17,18)/f/h17H

InChI_3D 1S/C11H21N3O4/c12-4-2-1-3-8(13)10(16)14-6-7(15)5-9(14)11(17)18/h7-9,15H,1-6,12-13H2,(H,17,18)/t7-,8-,9+/m0/s1

AuxInfo 1/1/N:7,8,9,10,3,4,6,11,5,2,1,13,14,12,18,16,15,17/E:(17,18)/F:7,8,9,10,3,4,6,11,5,2,1,13,14,12,18,16,17,15/rA:39cCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s7;s7;s8;s2s9;s2s4s5;s10;s11;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s18;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;3.0951,4.0466,0;3.9603,4.5479,0;2.2298,3.5452,0;4.8256,5.0492,0;1.3645,3.0439,0;.5008,1.5426,0;5.6908,5.5505,0;.8632,3.9092,0;-2.7143,.8292,0;-.3675,3.0413,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;3.3457,3.6139,0;2.8444,4.4792,0;3.7097,4.9805,0;4.211,4.1153,0;2.4805,3.1126,0;1.9791,3.9779,0;4.5749,5.4818,0;5.0762,4.6166,0;1.6152,2.6113,0;5.6901,6.0505,0;6.1242,5.3012,0;.3632,3.9084,0;1.1125,4.3426,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates ChEBI178675_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178675_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178675_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178675_s0_p0.sdf

Formula	C₁₁H₂₁N₃O₄
MW	259.3
InChIKey	BFDLYDRHDPSQHM-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.77
logP	-0.1724
PSA	129.88
MR	68.2364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.45912
PM7_Total_Energy_ev	-3375.13718
PM7_Electronic_Energy_ev	-22746.844
PM7_Dipole_Debye	1.64586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	0.594
PM7_COSMO_Area_square_ang	292.7
PM7_COSMO_Volue_cubic_ang	321.12
PM7_Electron_Affinity_ev	-0.594
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	10.162
PM7_Global_Hardness_ev	5.081
PM7_Global_Softness_ev	0.19681165124975397
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-1.27025
PM7_Electrophilicity_ev	1.981221117890179
OPENEYE_Name	(2~{R},4~{S})-1-[(2~{S})-2,6-diaminohexanoyl]-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CC(CN1C(=O)C(CCCCN)N)O)O
Canonical_SMILES	NCCCC[C@@H](C(=O)N1C[C@H](C[C@@H]1C(=O)O)O)N
InChI	1/C11H21N3O4/c12-4-2-1-3-8(13)10(16)14-6-7(15)5-9(14)11(17)18/h7-9,15H,1-6,12-13H2,(H,17,18)/f/h17H
InChI_3D	1S/C11H21N3O4/c12-4-2-1-3-8(13)10(16)14-6-7(15)5-9(14)11(17)18/h7-9,15H,1-6,12-13H2,(H,17,18)/t7-,8-,9+/m0/s1
AuxInfo	1/1/N:7,8,9,10,3,4,6,11,5,2,1,13,14,12,18,16,15,17/E:(17,18)/F:7,8,9,10,3,4,6,11,5,2,1,13,14,12,18,16,17,15/rA:39cCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s7;s7;s8;s2s9;s2s4s5;s10;s11;d1;d2;s1;s6;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s18;/rC:-1.9056,.241,0;.4993,2.5426,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;3.0951,4.0466,0;3.9603,4.5479,0;2.2298,3.5452,0;4.8256,5.0492,0;1.3645,3.0439,0;.5008,1.5426,0;5.6908,5.5505,0;.8632,3.9092,0;-2.7143,.8292,0;-.3675,3.0413,0;-2.0108,-.7535,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;3.3457,3.6139,0;2.8444,4.4792,0;3.7097,4.9805,0;4.211,4.1153,0;2.4805,3.1126,0;1.9791,3.9779,0;4.5749,5.4818,0;5.0762,4.6166,0;1.6152,2.6113,0;5.6901,6.0505,0;6.1242,5.3012,0;.3632,3.9084,0;1.1125,4.3426,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	ChEBI178675_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178675_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178675_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178675_s0_p0.sdf