CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188859_s0_p7 (103142)

Formula C₁₄H₁₉N₂O₈

MW 343.31

InChIKey FCKYPQBAHLOOJQ-DZSLHPKNNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -9.42

logP -2.1771

PSA 156.88

MR 81.4349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.03532

PM7_Total_Energy_ev -4709.98524

PM7_Electronic_Energy_ev -35095.94721

PM7_Dipole_Debye 14.53311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.371

PM7_LUMO_Energy_ev 7.841

PM7_COSMO_Area_square_ang 330.16

PM7_COSMO_Volue_cubic_ang 398.63

PM7_Electron_Affinity_ev -7.841

PM7_Ionization_Energy_ev 0.371

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev 3.735

PM7_Electronigativity_ev -3.735

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 1.698760959571359

OPENEYE_Name 2-[[(1~{S},2~{R})-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)ammonio]acetate

SMILES C(=O)(CN(C1CCCCC1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])[O-]

Canonical_SMILES OC(=O)CN([C@@H]1CCCC[C@@H]1[NH+](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)/p-3/fC14H19N2O8/h15H/q-3

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)/p+1/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:6,5,8,7,13,14,11,12,10,9,3,4,1,2,16,15,19,23,20,24,17,21,18,22/E:(5,6)(7,8)(11,12)(13,14)(17,18,19,20)(21,22,23,24)/rA:43cCCCCCCCCCCCCCCNN+OOOOO-O-O-O-HHHHHHHHHHHHHHHHHHH/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;s16;/rC:3.8789,2.725,0;3.2707,-.6853,0;-.402,4.6373,0;2.4161,4.8783,0;;-.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;.3627,3.9931,0;1.7718,4.1135,0;2.5903,1.1954,0;1.1275,3.3488,0;4.8634,2.5494,0;2.6264,-1.4501,0;-.2265,5.6218,0;3.4006,4.7027,0;3.5387,3.6653,0;4.2551,-.8609,0;-1.3424,4.2972,0;2.0759,5.8187,0;.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;.6849,4.3754,0;.0406,3.6107,0;2.1542,3.7914,0;1.3894,4.4357,0;1.5099,3.0266,0;

Duplicates ChEBI188859_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188859_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188859_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188859_s0_p7.sdf

Formula	C₁₄H₁₉N₂O₈
MW	343.31
InChIKey	FCKYPQBAHLOOJQ-DZSLHPKNNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-9.42
logP	-2.1771
PSA	156.88
MR	81.4349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.03532
PM7_Total_Energy_ev	-4709.98524
PM7_Electronic_Energy_ev	-35095.94721
PM7_Dipole_Debye	14.53311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.371
PM7_LUMO_Energy_ev	7.841
PM7_COSMO_Area_square_ang	330.16
PM7_COSMO_Volue_cubic_ang	398.63
PM7_Electron_Affinity_ev	-7.841
PM7_Ionization_Energy_ev	0.371
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	3.735
PM7_Electronigativity_ev	-3.735
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	1.698760959571359
OPENEYE_Name	2-[[(1~{S},2~{R})-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)ammonio]acetate
SMILES	C(=O)(CN(C1CCCCC1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CN([C@@H]1CCCC[C@@H]1[NH+](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)/p-3/fC14H19N2O8/h15H/q-3
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)/p+1/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:6,5,8,7,13,14,11,12,10,9,3,4,1,2,16,15,19,23,20,24,17,21,18,22/E:(5,6)(7,8)(11,12)(13,14)(17,18,19,20)(21,22,23,24)/rA:43cCCCCCCCCCCCCCCNN+OOOOO-O-O-O-HHHHHHHHHHHHHHHHHHH/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;s16;/rC:3.8789,2.725,0;3.2707,-.6853,0;-.402,4.6373,0;2.4161,4.8783,0;;-.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;.3627,3.9931,0;1.7718,4.1135,0;2.5903,1.1954,0;1.1275,3.3488,0;4.8634,2.5494,0;2.6264,-1.4501,0;-.2265,5.6218,0;3.4006,4.7027,0;3.5387,3.6653,0;4.2551,-.8609,0;-1.3424,4.2972,0;2.0759,5.8187,0;.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;.6849,4.3754,0;.0406,3.6107,0;2.1542,3.7914,0;1.3894,4.4357,0;1.5099,3.0266,0;
Duplicates	ChEBI188859_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188859_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188859_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188859_s0_p7.sdf