CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190244_s0_p0 (104340)

Formula C₈H₁₄N₂O₆

MW 234.21

InChIKey PASUXKOQPCAVBI-NLRSHAIYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -10.4

logP -0.3082

PSA 163.94

MR 51.3002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.02663

PM7_Total_Energy_ev -3317.02427

PM7_Electronic_Energy_ev -19574.92072

PM7_Dipole_Debye 1.37739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.498

PM7_LUMO_Energy_ev 0.18

PM7_COSMO_Area_square_ang 242.94

PM7_COSMO_Volue_cubic_ang 271.05

PM7_Electron_Affinity_ev -0.18

PM7_Ionization_Energy_ev 10.498

PM7_Energy_Gap_ev 10.678

PM7_Global_Hardness_ev 5.339

PM7_Global_Softness_ev 0.1873009926952613

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -1.33475

PM7_Electrophilicity_ev 2.4925342760816633

OPENEYE_Name (1~{R},2~{S},5~{S})-1,5-diaminopentane-1,2,5-tricarboxylic acid

SMILES C(=O)(C(CCC(C(=O)O)N)C(C(=O)O)N)O

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

InChI 1/C8H14N2O6/c9-4(7(13)14)2-1-3(6(11)12)5(10)8(15)16/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H

InChI_3D 1S/C8H14N2O6/c9-4(7(13)14)2-1-3(6(11)12)5(10)8(15)16/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)(H,15,16)/t3-,4-,5+/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,1,2,3,9,10,11,14,12,15,13,16/E:(11,12)(13,14)(15,16)/F:4,5,6,7,8,1,2,3,9,10,14,11,15,12,16,13/rA:30cCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s3s6;s7;s8;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s14;s15;s16;/rC:;2.5981,-1.5,0;-2.2321,.134,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;2.9641,-2.866,0;-1.866,-1.2321,0;1,0,0;3.5981,-1.5,0;-3.0981,-.366,0;-.5,.866,0;2.0981,-.634,0;-2.2321,1.134,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;1.8481,-2.799,0;-1.116,.067,0;3.3971,-2.616,0;2.9641,-3.366,0;-2.366,-1.2321,0;-1.616,-1.6651,0;-.25,1.299,0;2.3481,-.201,0;-2.6651,1.384,0;

Duplicates ChEBI190244_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190244_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190244_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190244_s0_p0.sdf

Formula	C₈H₁₄N₂O₆
MW	234.21
InChIKey	PASUXKOQPCAVBI-NLRSHAIYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-10.4
logP	-0.3082
PSA	163.94
MR	51.3002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.02663
PM7_Total_Energy_ev	-3317.02427
PM7_Electronic_Energy_ev	-19574.92072
PM7_Dipole_Debye	1.37739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.498
PM7_LUMO_Energy_ev	0.18
PM7_COSMO_Area_square_ang	242.94
PM7_COSMO_Volue_cubic_ang	271.05
PM7_Electron_Affinity_ev	-0.18
PM7_Ionization_Energy_ev	10.498
PM7_Energy_Gap_ev	10.678
PM7_Global_Hardness_ev	5.339
PM7_Global_Softness_ev	0.1873009926952613
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-1.33475
PM7_Electrophilicity_ev	2.4925342760816633
OPENEYE_Name	(1~{R},2~{S},5~{S})-1,5-diaminopentane-1,2,5-tricarboxylic acid
SMILES	C(=O)(C(CCC(C(=O)O)N)C(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](CC[C@@H]([C@H](C(=O)O)N)C(=O)O)N
InChI	1/C8H14N2O6/c9-4(7(13)14)2-1-3(6(11)12)5(10)8(15)16/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H
InChI_3D	1S/C8H14N2O6/c9-4(7(13)14)2-1-3(6(11)12)5(10)8(15)16/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)(H,15,16)/t3-,4-,5+/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,1,2,3,9,10,11,14,12,15,13,16/E:(11,12)(13,14)(15,16)/F:4,5,6,7,8,1,2,3,9,10,14,11,15,12,16,13/rA:30cCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s3s6;s7;s8;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s14;s15;s16;/rC:;2.5981,-1.5,0;-2.2321,.134,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;2.9641,-2.866,0;-1.866,-1.2321,0;1,0,0;3.5981,-1.5,0;-3.0981,-.366,0;-.5,.866,0;2.0981,-.634,0;-2.2321,1.134,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;1.8481,-2.799,0;-1.116,.067,0;3.3971,-2.616,0;2.9641,-3.366,0;-2.366,-1.2321,0;-1.616,-1.6651,0;-.25,1.299,0;2.3481,-.201,0;-2.6651,1.384,0;
Duplicates	ChEBI190244_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190244_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190244_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190244_s0_p0.sdf