CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35764_p0 (11644)

Formula C₁₄H₂₂N₃O₁₀

MW 392.34

InChIKey QPCDCPDFJACHGM-QSFTXGCSNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -16.83

logP -2.6846

PSA 196.22

MR 86.959

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -443.81419

PM7_Total_Energy_ev -5530.32443

PM7_Electronic_Energy_ev -40448.33003

PM7_Dipole_Debye 11.47931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.046

PM7_LUMO_Energy_ev 2.364

PM7_COSMO_Area_square_ang 399.35

PM7_COSMO_Volue_cubic_ang 452.1

PM7_Electron_Affinity_ev -2.364

PM7_Ionization_Energy_ev 5.046

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -1.341

PM7_Electronigativity_ev 1.341

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 0.242682995951417

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

SMILES C(=O)(CN(CCN(CC(=O)O)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-1/fC14H22N3O10/h20,22,24,26H/q-1

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:11,12,13,14,6,7,8,9,10,1,2,3,4,5,15,16,17,18,19,20,24,21,25,22,26,23,27/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:11,12,13,14,6,7,8,9,10,1,2,3,4,5,15,16,17,18,19,24,20,25,21,26,22,27,23/E:(1,2)(3,4)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,22,24,26)(21,23,25,27)/rA:49nCCCCCCCCCCCCCCNNNO-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;;s11;s12;s6s11s12;s7s8s13;s9s10s14;s1;d1;d2;d3;d4;d5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s24;s25;s26;s27;/rC:;2.5,-4.3301,0;-.5,-6.0622,0;-5,-3.4641,0;-5,0,0;-.5,-.866,0;1.5,-4.3301,0;0,-5.1962,0;-4.5,-2.5981,0;-4.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;0,-3.4641,0;-3,-1.7321,0;-1,-1.7321,0;.5,-4.3301,0;-4,-1.7321,0;-.5,.866,0;1,0,0;3,-5.1962,0;-1.5,-6.0622,0;-6,-3.4641,0;-4.5,.866,0;3,-3.4641,0;0,-6.9282,0;-4.5,-4.3301,0;-6,0,0;-.067,-1.116,0;-.933,-.616,0;1.5,-4.8301,0;1.5,-3.8301,0;-.433,-4.9462,0;.433,-5.4462,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-4.067,-.616,0;-4.933,-1.116,0;-.933,-2.8481,0;-.067,-2.3481,0;-2,-1.2321,0;-2,-2.2321,0;.433,-3.2141,0;-.433,-3.7141,0;-3,-2.2321,0;-3,-1.2321,0;3.5,-3.4641,0;-.25,-7.3612,0;-4.75,-4.7631,0;-6.25,.433,0;

Duplicates ChEBI35764_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35764_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35764_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35764_p0.sdf

Formula	C₁₄H₂₂N₃O₁₀
MW	392.34
InChIKey	QPCDCPDFJACHGM-QSFTXGCSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-16.83
logP	-2.6846
PSA	196.22
MR	86.959
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-443.81419
PM7_Total_Energy_ev	-5530.32443
PM7_Electronic_Energy_ev	-40448.33003
PM7_Dipole_Debye	11.47931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.046
PM7_LUMO_Energy_ev	2.364
PM7_COSMO_Area_square_ang	399.35
PM7_COSMO_Volue_cubic_ang	452.1
PM7_Electron_Affinity_ev	-2.364
PM7_Ionization_Energy_ev	5.046
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-1.341
PM7_Electronigativity_ev	1.341
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	0.242682995951417
OPENEYE_Name	2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetate
SMILES	C(=O)(CN(CCN(CC(=O)O)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-1/fC14H22N3O10/h20,22,24,26H/q-1
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:11,12,13,14,6,7,8,9,10,1,2,3,4,5,15,16,17,18,19,20,24,21,25,22,26,23,27/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:11,12,13,14,6,7,8,9,10,1,2,3,4,5,15,16,17,18,19,24,20,25,21,26,22,27,23/E:(1,2)(3,4)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,22,24,26)(21,23,25,27)/rA:49nCCCCCCCCCCCCCCNNNO-OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;;s11;s12;s6s11s12;s7s8s13;s9s10s14;s1;d1;d2;d3;d4;d5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s24;s25;s26;s27;/rC:;2.5,-4.3301,0;-.5,-6.0622,0;-5,-3.4641,0;-5,0,0;-.5,-.866,0;1.5,-4.3301,0;0,-5.1962,0;-4.5,-2.5981,0;-4.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;0,-3.4641,0;-3,-1.7321,0;-1,-1.7321,0;.5,-4.3301,0;-4,-1.7321,0;-.5,.866,0;1,0,0;3,-5.1962,0;-1.5,-6.0622,0;-6,-3.4641,0;-4.5,.866,0;3,-3.4641,0;0,-6.9282,0;-4.5,-4.3301,0;-6,0,0;-.067,-1.116,0;-.933,-.616,0;1.5,-4.8301,0;1.5,-3.8301,0;-.433,-4.9462,0;.433,-5.4462,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-4.067,-.616,0;-4.933,-1.116,0;-.933,-2.8481,0;-.067,-2.3481,0;-2,-1.2321,0;-2,-2.2321,0;.433,-3.2141,0;-.433,-3.7141,0;-3,-2.2321,0;-3,-1.2321,0;3.5,-3.4641,0;-.25,-7.3612,0;-4.75,-4.7631,0;-6.25,.433,0;
Duplicates	ChEBI35764_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35764_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35764_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35764_p0.sdf