CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22678_s0_p0 (7399)

Formula C₁₂H₂₂N₂O₈

MW 322.31

InChIKey QUKMQOBHQMWLLR-KVDFDCKENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -7.89

logP -1.5381

PSA 176.42

MR 73.0404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.74394

PM7_Total_Energy_ev -4506.38907

PM7_Electronic_Energy_ev -30089.05529

PM7_Dipole_Debye 5.3011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev 0.177

PM7_COSMO_Area_square_ang 348.04

PM7_COSMO_Volue_cubic_ang 377.44

PM7_Electron_Affinity_ev -0.177

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 9.796

PM7_Global_Hardness_ev 4.898

PM7_Global_Softness_ev 0.2041649652919559

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.2245

PM7_Electrophilicity_ev 2.275198142098816

OPENEYE_Name (2~{R})-4-[[(1~{R})-1-carboxy-3-hydroxy-propyl]amino]-2-[[(3~{R})-3-carboxy-3-hydroxy-propyl]amino]butanoic acid

SMILES C(=O)(C(CCNC(C(=O)O)CCO)NCCC(C(=O)O)O)O

Canonical_SMILES OCC[C@H](C(=O)O)NCC[C@H](C(=O)O)NCC[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)/f/h17,19,21H

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)/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:4,5,6,7,8,9,10,11,12,1,2,3,13,14,21,22,18,15,19,16,20,17/rA:44cCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s22;/rC:;-4.0981,1.634,0;.366,-5.366,0;-1.366,-.366,0;.366,-3.366,0;-3.0981,2.634,0;-2.2321,.134,0;.366,-2.366,0;-3.0981,3.634,0;-.5,-.866,0;-3.0981,1.634,0;.366,-4.366,0;-3.0981,.634,0;.366,-1.366,0;1,0,0;-4.5981,.7679,0;-.5,-5.866,0;-.5,.866,0;-4.5981,2.5,0;1.2321,-5.866,0;-3.0981,4.634,0;-.634,-4.366,0;-1.116,.067,0;-1.616,-.799,0;.866,-3.366,0;-.134,-3.366,0;-3.5981,2.634,0;-2.5981,2.634,0;-1.9821,.567,0;-2.4821,-.299,0;-.134,-2.366,0;.866,-2.366,0;-2.5981,3.634,0;-3.5981,3.634,0;-.75,-1.299,0;-2.5981,1.634,0;.866,-4.366,0;-3.5311,.384,0;.799,-1.116,0;-.25,1.299,0;-5.0981,2.5,0;1.2321,-6.366,0;-2.6651,4.884,0;-.884,-4.799,0;

Duplicates ChEBI22678_s0_p0;ChEBI38153_p0;ChEBI38154_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22678_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22678_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22678_s0_p0.sdf

Formula	C₁₂H₂₂N₂O₈
MW	322.31
InChIKey	QUKMQOBHQMWLLR-KVDFDCKENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-7.89
logP	-1.5381
PSA	176.42
MR	73.0404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.74394
PM7_Total_Energy_ev	-4506.38907
PM7_Electronic_Energy_ev	-30089.05529
PM7_Dipole_Debye	5.3011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	0.177
PM7_COSMO_Area_square_ang	348.04
PM7_COSMO_Volue_cubic_ang	377.44
PM7_Electron_Affinity_ev	-0.177
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	9.796
PM7_Global_Hardness_ev	4.898
PM7_Global_Softness_ev	0.2041649652919559
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.2245
PM7_Electrophilicity_ev	2.275198142098816
OPENEYE_Name	(2~{R})-4-[[(1~{R})-1-carboxy-3-hydroxy-propyl]amino]-2-[[(3~{R})-3-carboxy-3-hydroxy-propyl]amino]butanoic acid
SMILES	C(=O)(C(CCNC(C(=O)O)CCO)NCCC(C(=O)O)O)O
Canonical_SMILES	OCC[C@H](C(=O)O)NCC[C@H](C(=O)O)NCC[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)/f/h17,19,21H
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)/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:4,5,6,7,8,9,10,11,12,1,2,3,13,14,21,22,18,15,19,16,20,17/rA:44cCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s22;/rC:;-4.0981,1.634,0;.366,-5.366,0;-1.366,-.366,0;.366,-3.366,0;-3.0981,2.634,0;-2.2321,.134,0;.366,-2.366,0;-3.0981,3.634,0;-.5,-.866,0;-3.0981,1.634,0;.366,-4.366,0;-3.0981,.634,0;.366,-1.366,0;1,0,0;-4.5981,.7679,0;-.5,-5.866,0;-.5,.866,0;-4.5981,2.5,0;1.2321,-5.866,0;-3.0981,4.634,0;-.634,-4.366,0;-1.116,.067,0;-1.616,-.799,0;.866,-3.366,0;-.134,-3.366,0;-3.5981,2.634,0;-2.5981,2.634,0;-1.9821,.567,0;-2.4821,-.299,0;-.134,-2.366,0;.866,-2.366,0;-2.5981,3.634,0;-3.5981,3.634,0;-.75,-1.299,0;-2.5981,1.634,0;.866,-4.366,0;-3.5311,.384,0;.799,-1.116,0;-.25,1.299,0;-5.0981,2.5,0;1.2321,-6.366,0;-2.6651,4.884,0;-.884,-4.799,0;
Duplicates	ChEBI22678_s0_p0;ChEBI38153_p0;ChEBI38154_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22678_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22678_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022500-0000022749/ChEBI22678_s0_p0.sdf