CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49004_p0 (14152)

Formula C₉H₁₆N₂O₅

MW 232.24

InChIKey KYVLWJXMCBZDRL-NLRSHAIYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.2

logP 0.2491

PSA 129.72

MR 54.6297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.12443

PM7_Total_Energy_ev -3171.94688

PM7_Electronic_Energy_ev -18868.54667

PM7_Dipole_Debye 2.76671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.206

PM7_LUMO_Energy_ev 0.189

PM7_COSMO_Area_square_ang 261.56

PM7_COSMO_Volue_cubic_ang 279.77

PM7_Electron_Affinity_ev -0.189

PM7_Ionization_Energy_ev 10.206

PM7_Energy_Gap_ev 10.395

PM7_Global_Hardness_ev 5.1975

PM7_Global_Softness_ev 0.1924001924001924

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -1.299375

PM7_Electrophilicity_ev 2.4131863636363637

OPENEYE_Name (2~{S},6~{S})-2-acetamido-6-amino-heptanedioic acid

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

Canonical_SMILES CC(=O)N[C@H](C(=O)O)CCC[C@@H](C(=O)O)N

InChI 1/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H

InChI_3D 1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7-/m0/s1

AuxInfo 1/1/N:4,5,6,7,1,8,9,2,3,10,11,12,13,15,14,16/E:(13,14)(15,16)/F:4,5,6,7,1,8,9,2,3,10,11,12,15,13,16,14/rA:32cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s6;s3s7;s8;s1s9;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s15;s16;/rC:;2.866,4.6962,0;-.866,2.2321,0;-.5,-.866,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;2,5.1962,0;0,1.7321,0;2.5,6.0622,0;-.5,.866,0;1,0,0;2.866,3.6962,0;-.866,3.2321,0;3.7321,5.1962,0;-1.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;1.067,4.5801,0;1.933,4.0801,0;.933,2.3481,0;.067,2.8481,0;1.567,5.4462,0;.433,1.4821,0;2.25,6.4952,0;3,6.0622,0;-1,.866,0;4.1651,4.9462,0;-2.1651,1.9821,0;

Duplicates ChEBI49004_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49004_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49004_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49004_p0.sdf

Formula	C₉H₁₆N₂O₅
MW	232.24
InChIKey	KYVLWJXMCBZDRL-NLRSHAIYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.2
logP	0.2491
PSA	129.72
MR	54.6297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.12443
PM7_Total_Energy_ev	-3171.94688
PM7_Electronic_Energy_ev	-18868.54667
PM7_Dipole_Debye	2.76671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.206
PM7_LUMO_Energy_ev	0.189
PM7_COSMO_Area_square_ang	261.56
PM7_COSMO_Volue_cubic_ang	279.77
PM7_Electron_Affinity_ev	-0.189
PM7_Ionization_Energy_ev	10.206
PM7_Energy_Gap_ev	10.395
PM7_Global_Hardness_ev	5.1975
PM7_Global_Softness_ev	0.1924001924001924
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-1.299375
PM7_Electrophilicity_ev	2.4131863636363637
OPENEYE_Name	(2~{S},6~{S})-2-acetamido-6-amino-heptanedioic acid
SMILES	C(=O)(C)NC(C(=O)O)CCCC(C(=O)O)N
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CCC[C@@H](C(=O)O)N
InChI	1/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H
InChI_3D	1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7-/m0/s1
AuxInfo	1/1/N:4,5,6,7,1,8,9,2,3,10,11,12,13,15,14,16/E:(13,14)(15,16)/F:4,5,6,7,1,8,9,2,3,10,11,12,15,13,16,14/rA:32cCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s6;s3s7;s8;s1s9;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s15;s16;/rC:;2.866,4.6962,0;-.866,2.2321,0;-.5,-.866,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;2,5.1962,0;0,1.7321,0;2.5,6.0622,0;-.5,.866,0;1,0,0;2.866,3.6962,0;-.866,3.2321,0;3.7321,5.1962,0;-1.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;1.067,4.5801,0;1.933,4.0801,0;.933,2.3481,0;.067,2.8481,0;1.567,5.4462,0;.433,1.4821,0;2.25,6.4952,0;3,6.0622,0;-1,.866,0;4.1651,4.9462,0;-2.1651,1.9821,0;
Duplicates	ChEBI49004_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49004_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49004_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49004_p0.sdf