CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16440_p0 (5647)

Formula C₆H₁₁NO₄

MW 161.16

InChIKey XLBVNMSMFQMKEY-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.99

logP -0.0853

PSA 86.63

MR 37.3013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.2532

PM7_Total_Energy_ev -2253.59472

PM7_Electronic_Energy_ev -11114.91843

PM7_Dipole_Debye 1.97547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev 0.585

PM7_COSMO_Area_square_ang 187.21

PM7_COSMO_Volue_cubic_ang 193.25

PM7_Electron_Affinity_ev -0.585

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 10.115

PM7_Global_Hardness_ev 5.0575

PM7_Global_Softness_ev 0.1977261492832427

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -1.264375

PM7_Electrophilicity_ev 1.977583415719229

OPENEYE_Name (2~{S})-2-(methylamino)pentanedioic acid

SMILES C(=O)(CCC(C(=O)O)NC)O

Canonical_SMILES CN[C@H](C(=O)O)CCC(=O)O

InChI 1/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

AuxInfo 1/1/N:3,5,4,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:3,5,4,6,1,2,7,10,8,11,9/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;;s1;s4;s2s5;s3s6;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;/rC:;-2.366,-2.0981,0;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-2.366,-1.0981,0;-.5,.866,0;-3.2321,-2.5981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-1.25,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.5,-3.4641,0;-.25,1.299,0;-3.6651,-2.3481,0;

Duplicates ChEBI16440_p0;ChEBI180974_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16440_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16440_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16440_p0.sdf

Formula	C₆H₁₁NO₄
MW	161.16
InChIKey	XLBVNMSMFQMKEY-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.99
logP	-0.0853
PSA	86.63
MR	37.3013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.2532
PM7_Total_Energy_ev	-2253.59472
PM7_Electronic_Energy_ev	-11114.91843
PM7_Dipole_Debye	1.97547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	0.585
PM7_COSMO_Area_square_ang	187.21
PM7_COSMO_Volue_cubic_ang	193.25
PM7_Electron_Affinity_ev	-0.585
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	10.115
PM7_Global_Hardness_ev	5.0575
PM7_Global_Softness_ev	0.1977261492832427
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-1.264375
PM7_Electrophilicity_ev	1.977583415719229
OPENEYE_Name	(2~{S})-2-(methylamino)pentanedioic acid
SMILES	C(=O)(CCC(C(=O)O)NC)O
Canonical_SMILES	CN[C@H](C(=O)O)CCC(=O)O
InChI	1/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
AuxInfo	1/1/N:3,5,4,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:3,5,4,6,1,2,7,10,8,11,9/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;;s1;s4;s2s5;s3s6;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;/rC:;-2.366,-2.0981,0;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-2.366,-1.0981,0;-.5,.866,0;-3.2321,-2.5981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-1.25,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.5,-3.4641,0;-.25,1.299,0;-3.6651,-2.3481,0;
Duplicates	ChEBI16440_p0;ChEBI180974_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16440_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16440_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16440_p0.sdf