CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35762_p0 (11643)

Formula C₁₄H₂₁N₃O₁₀

MW 391.33

InChIKey QPCDCPDFJACHGM-MWJSGWSYNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -16.12

logP -2.6846

PSA 196.22

MR 86.959

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.1089

PM7_Total_Energy_ev -5517.10156

PM7_Electronic_Energy_ev -40180.56652

PM7_Dipole_Debye 11.44379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.404

PM7_LUMO_Energy_ev 4.546

PM7_COSMO_Area_square_ang 401.5

PM7_COSMO_Volue_cubic_ang 452.38

PM7_Electron_Affinity_ev -4.546

PM7_Ionization_Energy_ev 3.404

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev 0.571

PM7_Electronigativity_ev -0.571

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 0.0410114465408805

OPENEYE_Name 2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate

SMILES C(=O)(CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)[O-])CC(=O)O)[O-]

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

InChI 1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-2/fC14H21N3O10/h18,20,24H/q-2

InChI_3D 1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

AuxInfo 1/1/N:13,14,11,12,10,6,8,7,9,5,1,3,2,4,17,15,16,24,27,18,20,22,25,19,21,23,26/E:(1,2)(3,4)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,21,22,23,24,25,26,27)/gE:(2,3,4,5)/F:13,14,11,12,10,8,6,9,7,5,3,1,4,2,17,15,16,27,24,25,22,18,20,26,23,19,21/E:(1,2)(3,4)(6,8)(7,9)(11,13)(12,14)(16,17)(20,24)(21,25)(22,23,26,27)/rA:48cCCCCCCCCCCCCCCNNNO-O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;;s11;s12;s6s8s11;s7s9s12;s10s13s14;s1;s2;d1;d2;d3;d4;d5;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s25;s26;s27;/rC:;-4.5,-6.0622,0;0,-3.4641,0;-7.5,-4.3301,0;-5,0,0;-.5,-.866,0;-5,-5.1962,0;-.5,-2.5981,0;-6.5,-4.3301,0;-4.5,-.866,0;-2,-1.7321,0;-5,-3.4641,0;-3,-1.7321,0;-4.5,-2.5981,0;-1,-1.7321,0;-5.5,-4.3301,0;-4,-1.7321,0;-.5,.866,0;-3.5,-6.0622,0;1,0,0;-5,-6.9282,0;-.5,-4.3301,0;-8,-3.4641,0;-4.5,.866,0;1,-3.4641,0;-8,-5.1962,0;-6,0,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-5.4462,0;-4.567,-4.9462,0;-.933,-2.8481,0;-.067,-2.3481,0;-6.5,-3.8301,0;-6.5,-4.8301,0;-4.067,-.616,0;-4.933,-1.116,0;-2,-1.2321,0;-2,-2.2321,0;-4.567,-3.7141,0;-5.433,-3.2141,0;-3,-2.2321,0;-3,-1.2321,0;-4.933,-2.3481,0;-4.067,-2.8481,0;1.25,-3.8971,0;-8.5,-5.1962,0;-6.25,.433,0;

Duplicates ChEBI35762_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35762_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35762_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35762_p0.sdf

Formula	C₁₄H₂₁N₃O₁₀
MW	391.33
InChIKey	QPCDCPDFJACHGM-MWJSGWSYNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-16.12
logP	-2.6846
PSA	196.22
MR	86.959
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.1089
PM7_Total_Energy_ev	-5517.10156
PM7_Electronic_Energy_ev	-40180.56652
PM7_Dipole_Debye	11.44379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.404
PM7_LUMO_Energy_ev	4.546
PM7_COSMO_Area_square_ang	401.5
PM7_COSMO_Volue_cubic_ang	452.38
PM7_Electron_Affinity_ev	-4.546
PM7_Ionization_Energy_ev	3.404
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	0.571
PM7_Electronigativity_ev	-0.571
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	0.0410114465408805
OPENEYE_Name	2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
SMILES	C(=O)(CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)[O-])CC(=O)O)[O-]
Canonical_SMILES	OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI	1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-2/fC14H21N3O10/h18,20,24H/q-2
InChI_3D	1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
AuxInfo	1/1/N:13,14,11,12,10,6,8,7,9,5,1,3,2,4,17,15,16,24,27,18,20,22,25,19,21,23,26/E:(1,2)(3,4)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,21,22,23,24,25,26,27)/gE:(2,3,4,5)/F:13,14,11,12,10,8,6,9,7,5,3,1,4,2,17,15,16,27,24,25,22,18,20,26,23,19,21/E:(1,2)(3,4)(6,8)(7,9)(11,13)(12,14)(16,17)(20,24)(21,25)(22,23,26,27)/rA:48cCCCCCCCCCCCCCCNNNO-O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;;s11;s12;s6s8s11;s7s9s12;s10s13s14;s1;s2;d1;d2;d3;d4;d5;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s25;s26;s27;/rC:;-4.5,-6.0622,0;0,-3.4641,0;-7.5,-4.3301,0;-5,0,0;-.5,-.866,0;-5,-5.1962,0;-.5,-2.5981,0;-6.5,-4.3301,0;-4.5,-.866,0;-2,-1.7321,0;-5,-3.4641,0;-3,-1.7321,0;-4.5,-2.5981,0;-1,-1.7321,0;-5.5,-4.3301,0;-4,-1.7321,0;-.5,.866,0;-3.5,-6.0622,0;1,0,0;-5,-6.9282,0;-.5,-4.3301,0;-8,-3.4641,0;-4.5,.866,0;1,-3.4641,0;-8,-5.1962,0;-6,0,0;-.067,-1.116,0;-.933,-.616,0;-5.433,-5.4462,0;-4.567,-4.9462,0;-.933,-2.8481,0;-.067,-2.3481,0;-6.5,-3.8301,0;-6.5,-4.8301,0;-4.067,-.616,0;-4.933,-1.116,0;-2,-1.2321,0;-2,-2.2321,0;-4.567,-3.7141,0;-5.433,-3.2141,0;-3,-2.2321,0;-3,-1.2321,0;-4.933,-2.3481,0;-4.067,-2.8481,0;1.25,-3.8971,0;-8.5,-5.1962,0;-6.25,.433,0;
Duplicates	ChEBI35762_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35762_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35762_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35762_p0.sdf