CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22678_s0_p7 (7400)

Formula C₁₂H₂₁N₂O₈

MW 321.31

InChIKey QUKMQOBHQMWLLR-CTEMCNPJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -6.66

logP -4.3723

PSA 185.58

MR 75.5558

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.11544

PM7_Total_Energy_ev -4494.92837

PM7_Electronic_Energy_ev -31042.03987

PM7_Dipole_Debye 6.75932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.054

PM7_LUMO_Energy_ev 2.512

PM7_COSMO_Area_square_ang 331.33

PM7_COSMO_Volue_cubic_ang 372.29

PM7_Electron_Affinity_ev -2.512

PM7_Ionization_Energy_ev 7.054

PM7_Energy_Gap_ev 9.566

PM7_Global_Hardness_ev 4.783

PM7_Global_Softness_ev 0.20907380305247752

PM7_Chemical_Potential_ev -2.271

PM7_Electronigativity_ev 2.271

PM7_Back_Donation_Energy_ev -1.19575

PM7_Electrophilicity_ev 0.5391429019443864

OPENEYE_Name (2~{R})-4-[[(1~{R})-1-carboxylato-3-hydroxy-propyl]ammonio]-2-[[(3~{R})-3-carboxylato-3-hydroxy-propyl]ammonio]butanoate

SMILES C(=O)(C(CC[NH2+]C(C(=O)[O-])CCO)[NH2+]CCC(C(=O)[O-])O)[O-]

Canonical_SMILES OCC[C@H](C(=O)O)[NH2+]CC[C@H](C(=O)O)[NH2+]CC[C@H](C(=O)O)O

InChI 1/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/p-1/fC12H21N2O8/h13-14H/q-1

InChI_3D 1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/p+2/t7-,8-,9-/m1/s1

AuxInfo 1/1/N:4,5,6,7,8,9,10,11,12,1,2,3,13,14,21,22,15,18,16,19,17,20/E:(17,18)(19,20)(21,22)/F:m/E:m/rA:43cCCCCCCCCCCCCN+N+OOOO-O-O-OOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s1s4;s2s6;s3s5;s7s11;s8s10;d1;d2;d3;s1;s2;s3;s9;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s21;s22;s13;s14;/rC:;3.4641,-2,0;-4.8301,1.634,0;.366,-1.366,0;-3.0981,.634,0;3.8301,-3.366,0;1.2321,-1.866,0;-2.2321,.134,0;4.6962,-3.866,0;-.5,-.866,0;2.9641,-2.866,0;-3.9641,1.134,0;2.0981,-2.366,0;-1.366,-.366,0;1,0,0;4.4641,-2,0;-4.8301,2.634,0;-.5,.866,0;2.9641,-1.134,0;-5.6962,1.134,0;5.5622,-4.366,0;-3.4641,2,0;.116,-1.799,0;.616,-.933,0;-3.3481,.201,0;-2.8481,1.067,0;3.5801,-3.799,0;4.0801,-2.933,0;1.4821,-1.433,0;.9821,-2.299,0;-1.9821,.567,0;-2.4821,-.299,0;4.9462,-3.433,0;4.4462,-4.299,0;-.75,-1.299,0;2.7141,-3.299,0;-4.2141,.701,0;2.3481,-1.933,0;-1.116,.067,0;5.9952,-4.116,0;-3.7141,2.433,0;1.8481,-2.799,0;-1.616,-.799,0;

Duplicates ChEBI22678_s0_p7;ChEBI38153_p7;ChEBI38154_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22678_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22678_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22678_s0_p7.sdf

Formula	C₁₂H₂₁N₂O₈
MW	321.31
InChIKey	QUKMQOBHQMWLLR-CTEMCNPJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-6.66
logP	-4.3723
PSA	185.58
MR	75.5558
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.11544
PM7_Total_Energy_ev	-4494.92837
PM7_Electronic_Energy_ev	-31042.03987
PM7_Dipole_Debye	6.75932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.054
PM7_LUMO_Energy_ev	2.512
PM7_COSMO_Area_square_ang	331.33
PM7_COSMO_Volue_cubic_ang	372.29
PM7_Electron_Affinity_ev	-2.512
PM7_Ionization_Energy_ev	7.054
PM7_Energy_Gap_ev	9.566
PM7_Global_Hardness_ev	4.783
PM7_Global_Softness_ev	0.20907380305247752
PM7_Chemical_Potential_ev	-2.271
PM7_Electronigativity_ev	2.271
PM7_Back_Donation_Energy_ev	-1.19575
PM7_Electrophilicity_ev	0.5391429019443864
OPENEYE_Name	(2~{R})-4-[[(1~{R})-1-carboxylato-3-hydroxy-propyl]ammonio]-2-[[(3~{R})-3-carboxylato-3-hydroxy-propyl]ammonio]butanoate
SMILES	C(=O)(C(CC[NH2+]C(C(=O)[O-])CCO)[NH2+]CCC(C(=O)[O-])O)[O-]
Canonical_SMILES	OCC[C@H](C(=O)O)[NH2+]CC[C@H](C(=O)O)[NH2+]CC[C@H](C(=O)O)O
InChI	1/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/p-1/fC12H21N2O8/h13-14H/q-1
InChI_3D	1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/p+2/t7-,8-,9-/m1/s1
AuxInfo	1/1/N:4,5,6,7,8,9,10,11,12,1,2,3,13,14,21,22,15,18,16,19,17,20/E:(17,18)(19,20)(21,22)/F:m/E:m/rA:43cCCCCCCCCCCCCN+N+OOOO-O-O-OOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s1s4;s2s6;s3s5;s7s11;s8s10;d1;d2;d3;s1;s2;s3;s9;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s21;s22;s13;s14;/rC:;3.4641,-2,0;-4.8301,1.634,0;.366,-1.366,0;-3.0981,.634,0;3.8301,-3.366,0;1.2321,-1.866,0;-2.2321,.134,0;4.6962,-3.866,0;-.5,-.866,0;2.9641,-2.866,0;-3.9641,1.134,0;2.0981,-2.366,0;-1.366,-.366,0;1,0,0;4.4641,-2,0;-4.8301,2.634,0;-.5,.866,0;2.9641,-1.134,0;-5.6962,1.134,0;5.5622,-4.366,0;-3.4641,2,0;.116,-1.799,0;.616,-.933,0;-3.3481,.201,0;-2.8481,1.067,0;3.5801,-3.799,0;4.0801,-2.933,0;1.4821,-1.433,0;.9821,-2.299,0;-1.9821,.567,0;-2.4821,-.299,0;4.9462,-3.433,0;4.4462,-4.299,0;-.75,-1.299,0;2.7141,-3.299,0;-4.2141,.701,0;2.3481,-1.933,0;-1.116,.067,0;5.9952,-4.116,0;-3.7141,2.433,0;1.8481,-2.799,0;-1.616,-.799,0;
Duplicates	ChEBI22678_s0_p7;ChEBI38153_p7;ChEBI38154_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22678_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22678_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22678_s0_p7.sdf