CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188859_s0_p0 (103141)

Formula C₁₄H₂₂N₂O₈

MW 346.34

InChIKey FCKYPQBAHLOOJQ-RYTUFTNINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -12.27

logP -0.76

PSA 155.68

MR 80.1772

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.7169

PM7_Total_Energy_ev -4752.04202

PM7_Electronic_Energy_ev -37918.78095

PM7_Dipole_Debye 5.47023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev 0.48

PM7_COSMO_Area_square_ang 308.1

PM7_COSMO_Volue_cubic_ang 401.47

PM7_Electron_Affinity_ev -0.48

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 9.434

PM7_Global_Hardness_ev 4.717

PM7_Global_Softness_ev 0.21199915200339198

PM7_Chemical_Potential_ev -4.237

PM7_Electronigativity_ev 4.237

PM7_Back_Donation_Energy_ev -1.17925

PM7_Electrophilicity_ev 1.9029223023107908

OPENEYE_Name 2-[[(1~{R},2~{S})-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

SMILES C(=O)(CN(C1CCCCC1N(CC(=O)O)CC(=O)O)CC(=O)O)O

Canonical_SMILES OC(=O)CN([C@@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O)CC(=O)O

InChI 1/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/f/h17,19,21,23H

InChI_3D 1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10+

AuxInfo 1/1/N:5,6,7,8,11,12,13,14,9,10,1,2,3,4,15,16,17,21,18,22,19,23,20,24/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20,21,22,23,24)/gE:(1,2,3,4)/F:5,6,7,8,11,12,13,14,9,10,1,2,3,4,15,16,21,17,22,18,23,19,24,20/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,19,21,23)(18,20,22,24)/rA:46cCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1;s2;s3;s4;s9s11s12;s10s13s14;d1;d2;d3;d4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s22;s23;s24;/rC:3.8789,2.725,0;3.2707,-.6853,0;-3.0964,2.9976,0;-.4472,5.2295,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2346,1.9602,0;2.9305,.2551,0;-2.112,3.1732,0;-.7873,4.2891,0;2.5903,1.1954,0;-1.1275,3.3488,0;4.8634,2.5494,0;2.6264,-1.4501,0;-3.7407,3.7624,0;-1.0915,5.9943,0;3.5387,3.6653,0;4.2551,-.8609,0;-3.4366,2.0572,0;.5373,5.4051,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;.3221,2.3928,0;3.617,1.6381,0;2.8522,2.2824,0;2.4603,.085,0;3.4007,.4251,0;-2.1998,3.6654,0;-2.0242,2.6809,0;-1.2575,4.4592,0;-.3172,4.119,0;3.8609,4.0477,0;4.4252,-1.3311,0;-3.9288,1.9694,0;.7074,5.8753,0;

Duplicates ChEBI188859_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188859_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188859_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188859_s0_p0.sdf

Formula	C₁₄H₂₂N₂O₈
MW	346.34
InChIKey	FCKYPQBAHLOOJQ-RYTUFTNINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-12.27
logP	-0.76
PSA	155.68
MR	80.1772
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.7169
PM7_Total_Energy_ev	-4752.04202
PM7_Electronic_Energy_ev	-37918.78095
PM7_Dipole_Debye	5.47023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	0.48
PM7_COSMO_Area_square_ang	308.1
PM7_COSMO_Volue_cubic_ang	401.47
PM7_Electron_Affinity_ev	-0.48
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	9.434
PM7_Global_Hardness_ev	4.717
PM7_Global_Softness_ev	0.21199915200339198
PM7_Chemical_Potential_ev	-4.237
PM7_Electronigativity_ev	4.237
PM7_Back_Donation_Energy_ev	-1.17925
PM7_Electrophilicity_ev	1.9029223023107908
OPENEYE_Name	2-[[(1~{R},2~{S})-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILES	C(=O)(CN(C1CCCCC1N(CC(=O)O)CC(=O)O)CC(=O)O)O
Canonical_SMILES	OC(=O)CN([C@@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O)CC(=O)O
InChI	1/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/f/h17,19,21,23H
InChI_3D	1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10+
AuxInfo	1/1/N:5,6,7,8,11,12,13,14,9,10,1,2,3,4,15,16,17,21,18,22,19,23,20,24/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20,21,22,23,24)/gE:(1,2,3,4)/F:5,6,7,8,11,12,13,14,9,10,1,2,3,4,15,16,21,17,22,18,23,19,24,20/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,19,21,23)(18,20,22,24)/rA:46cCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1;s2;s3;s4;s9s11s12;s10s13s14;d1;d2;d3;d4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s22;s23;s24;/rC:3.8789,2.725,0;3.2707,-.6853,0;-3.0964,2.9976,0;-.4472,5.2295,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2346,1.9602,0;2.9305,.2551,0;-2.112,3.1732,0;-.7873,4.2891,0;2.5903,1.1954,0;-1.1275,3.3488,0;4.8634,2.5494,0;2.6264,-1.4501,0;-3.7407,3.7624,0;-1.0915,5.9943,0;3.5387,3.6653,0;4.2551,-.8609,0;-3.4366,2.0572,0;.5373,5.4051,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;.3221,2.3928,0;3.617,1.6381,0;2.8522,2.2824,0;2.4603,.085,0;3.4007,.4251,0;-2.1998,3.6654,0;-2.0242,2.6809,0;-1.2575,4.4592,0;-.3172,4.119,0;3.8609,4.0477,0;4.4252,-1.3311,0;-3.9288,1.9694,0;.7074,5.8753,0;
Duplicates	ChEBI188859_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188859_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188859_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188859_s0_p0.sdf