CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30740_p0 (8917)

Formula C₁₄H₂₄N₂O₁₀

MW 380.35

InChIKey DEFVIWRASFVYLL-RYTUFTNINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 21

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -14.24

logP -2.038

PSA 174.14

MR 84.4612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.96675

PM7_Total_Energy_ev -5368.64125

PM7_Electronic_Energy_ev -37002.31899

PM7_Dipole_Debye 1.30216

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev 0.556

PM7_COSMO_Area_square_ang 414.32

PM7_COSMO_Volue_cubic_ang 443.62

PM7_Electron_Affinity_ev -0.556

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 10.19

PM7_Global_Hardness_ev 5.095

PM7_Global_Softness_ev 0.19627085377821393

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -1.27375

PM7_Electrophilicity_ev 2.021837193326791

OPENEYE_Name 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid

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

Canonical_SMILES OC(=O)CN(CC(=O)O)CCOCCOCCN(CC(=O)O)CC(=O)O

InChI 1/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/f/h17,19,21,23H

InChI_3D 1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

AuxInfo 1/1/N:9,10,11,12,13,14,5,6,7,8,1,2,3,4,15,16,17,21,18,22,19,23,20,24,25,26/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)(25,26)/gE:(1,2,3,4)/F:9,10,11,12,13,14,5,6,7,8,1,2,3,4,15,16,21,17,22,18,23,19,24,20,25,26/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)(25,26)/rA:50nCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s9;s10;;s13;s5s6s9;s7s8s10;d1;d2;d3;d4;s1;s2;s3;s4;s11s13;s12s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s22;s23;s24;/rC:;0,-3.4641,0;-11,-3.4641,0;-11,0,0;-.5,-.866,0;-.5,-2.5981,0;-10.5,-2.5981,0;-10.5,-.866,0;-2,-1.7321,0;-9,-1.732,0;-3,-1.7321,0;-8,-1.732,0;-5,-1.732,0;-6,-1.732,0;-1,-1.7321,0;-10,-1.732,0;1,0,0;-.5,-4.3301,0;-12,-3.4641,0;-10.5,.866,0;-.5,.866,0;1,-3.4641,0;-10.5,-4.3301,0;-12,0,0;-4,-1.7321,0;-7,-1.732,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-10.933,-2.3481,0;-10.067,-2.8481,0;-10.067,-.616,0;-10.933,-1.116,0;-2,-1.2321,0;-2,-2.2321,0;-9,-2.232,0;-9,-1.232,0;-3,-2.2321,0;-3,-1.2321,0;-8,-1.232,0;-8,-2.232,0;-5,-1.232,0;-5,-2.232,0;-6,-2.232,0;-6,-1.232,0;-.25,1.299,0;1.25,-3.8971,0;-10.75,-4.7631,0;-12.25,.433,0;

Duplicates ChEBI30740_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30740_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30740_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30740_p0.sdf

Formula	C₁₄H₂₄N₂O₁₀
MW	380.35
InChIKey	DEFVIWRASFVYLL-RYTUFTNINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	21
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-14.24
logP	-2.038
PSA	174.14
MR	84.4612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.96675
PM7_Total_Energy_ev	-5368.64125
PM7_Electronic_Energy_ev	-37002.31899
PM7_Dipole_Debye	1.30216
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	0.556
PM7_COSMO_Area_square_ang	414.32
PM7_COSMO_Volue_cubic_ang	443.62
PM7_Electron_Affinity_ev	-0.556
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	10.19
PM7_Global_Hardness_ev	5.095
PM7_Global_Softness_ev	0.19627085377821393
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-1.27375
PM7_Electrophilicity_ev	2.021837193326791
OPENEYE_Name	2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid
SMILES	C(=O)(CN(CC(=O)O)CCOCCOCCN(CC(=O)O)CC(=O)O)O
Canonical_SMILES	OC(=O)CN(CC(=O)O)CCOCCOCCN(CC(=O)O)CC(=O)O
InChI	1/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/f/h17,19,21,23H
InChI_3D	1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
AuxInfo	1/1/N:9,10,11,12,13,14,5,6,7,8,1,2,3,4,15,16,17,21,18,22,19,23,20,24,25,26/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)(25,26)/gE:(1,2,3,4)/F:9,10,11,12,13,14,5,6,7,8,1,2,3,4,15,16,21,17,22,18,23,19,24,20,25,26/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)(25,26)/rA:50nCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s9;s10;;s13;s5s6s9;s7s8s10;d1;d2;d3;d4;s1;s2;s3;s4;s11s13;s12s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s21;s22;s23;s24;/rC:;0,-3.4641,0;-11,-3.4641,0;-11,0,0;-.5,-.866,0;-.5,-2.5981,0;-10.5,-2.5981,0;-10.5,-.866,0;-2,-1.7321,0;-9,-1.732,0;-3,-1.7321,0;-8,-1.732,0;-5,-1.732,0;-6,-1.732,0;-1,-1.7321,0;-10,-1.732,0;1,0,0;-.5,-4.3301,0;-12,-3.4641,0;-10.5,.866,0;-.5,.866,0;1,-3.4641,0;-10.5,-4.3301,0;-12,0,0;-4,-1.7321,0;-7,-1.732,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-10.933,-2.3481,0;-10.067,-2.8481,0;-10.067,-.616,0;-10.933,-1.116,0;-2,-1.2321,0;-2,-2.2321,0;-9,-2.232,0;-9,-1.232,0;-3,-2.2321,0;-3,-1.2321,0;-8,-1.232,0;-8,-2.232,0;-5,-1.232,0;-5,-2.232,0;-6,-2.232,0;-6,-1.232,0;-.25,1.299,0;1.25,-3.8971,0;-10.75,-4.7631,0;-12.25,.433,0;
Duplicates	ChEBI30740_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30740_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30740_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30740_p0.sdf