CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35764_p7 (11645)

Formula C₁₄H₂₀N₃O₁₀

MW 390.33

InChIKey QPCDCPDFJACHGM-ZVFGUILPNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -13.99

logP -5.5188

PSA 198.62

MR 89.4744

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -409.04828

PM7_Total_Energy_ev -5502.14551

PM7_Electronic_Energy_ev -39694.87847

PM7_Dipole_Debye 4.54988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.774

PM7_LUMO_Energy_ev 6.588

PM7_COSMO_Area_square_ang 393.27

PM7_COSMO_Volue_cubic_ang 451.43

PM7_Electron_Affinity_ev -6.588

PM7_Ionization_Energy_ev 1.774

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev 2.407

PM7_Electronigativity_ev -2.407

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 0.6928544606553456

OPENEYE_Name 2-[2-[2-[bis(carboxylatomethyl)ammonio]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)ammonio]acetate

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

Canonical_SMILES OC(=O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](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-3/fC14H20N3O10/h16-17H/q-3

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)/p+2

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:m/E:m/rA:47nCCCCCCCCCCCCCCNN+N+O-OOOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHH/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;s16;s17;/rC:;-4,-3.7321,0;-6,-1.7321,0;-1.2321,-5.3301,0;1.5,-6.0622,0;-.5,-.866,0;-4,-2.7321,0;-5,-1.7321,0;-.366,-4.8301,0;1,-5.1962,0;-2,-1.7321,0;-.5,-2.5981,0;-3,-1.7321,0;0,-3.4641,0;-1,-1.7321,0;-4,-1.7321,0;.5,-4.3301,0;-.5,.866,0;1,0,0;-4.866,-4.2321,0;-6.5,-.866,0;-1.2321,-6.3301,0;2.5,-6.0622,0;-3.134,-4.2321,0;-6.5,-2.5981,0;-2.0981,-4.8301,0;1,-6.9282,0;-.933,-.616,0;-.067,-1.116,0;-4.5,-2.7321,0;-3.5,-2.7321,0;-5,-1.2321,0;-5,-2.2321,0;-.116,-5.2631,0;-.616,-4.3971,0;1.433,-4.9462,0;.567,-5.4462,0;-2,-2.2321,0;-2,-1.2321,0;-.067,-2.3481,0;-.933,-2.8481,0;-3,-2.2321,0;-3,-1.2321,0;-.433,-3.7141,0;.433,-3.2141,0;-4,-1.2321,0;.933,-4.0801,0;

Duplicates ChEBI35764_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35764_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35764_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35764_p7.sdf

Formula	C₁₄H₂₀N₃O₁₀
MW	390.33
InChIKey	QPCDCPDFJACHGM-ZVFGUILPNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-13.99
logP	-5.5188
PSA	198.62
MR	89.4744
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-409.04828
PM7_Total_Energy_ev	-5502.14551
PM7_Electronic_Energy_ev	-39694.87847
PM7_Dipole_Debye	4.54988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.774
PM7_LUMO_Energy_ev	6.588
PM7_COSMO_Area_square_ang	393.27
PM7_COSMO_Volue_cubic_ang	451.43
PM7_Electron_Affinity_ev	-6.588
PM7_Ionization_Energy_ev	1.774
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	2.407
PM7_Electronigativity_ev	-2.407
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	0.6928544606553456
OPENEYE_Name	2-[2-[2-[bis(carboxylatomethyl)ammonio]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)ammonio]acetate
SMILES	C(=O)(CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](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-3/fC14H20N3O10/h16-17H/q-3
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)/p+2
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:m/E:m/rA:47nCCCCCCCCCCCCCCNN+N+O-OOOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHH/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;s16;s17;/rC:;-4,-3.7321,0;-6,-1.7321,0;-1.2321,-5.3301,0;1.5,-6.0622,0;-.5,-.866,0;-4,-2.7321,0;-5,-1.7321,0;-.366,-4.8301,0;1,-5.1962,0;-2,-1.7321,0;-.5,-2.5981,0;-3,-1.7321,0;0,-3.4641,0;-1,-1.7321,0;-4,-1.7321,0;.5,-4.3301,0;-.5,.866,0;1,0,0;-4.866,-4.2321,0;-6.5,-.866,0;-1.2321,-6.3301,0;2.5,-6.0622,0;-3.134,-4.2321,0;-6.5,-2.5981,0;-2.0981,-4.8301,0;1,-6.9282,0;-.933,-.616,0;-.067,-1.116,0;-4.5,-2.7321,0;-3.5,-2.7321,0;-5,-1.2321,0;-5,-2.2321,0;-.116,-5.2631,0;-.616,-4.3971,0;1.433,-4.9462,0;.567,-5.4462,0;-2,-2.2321,0;-2,-1.2321,0;-.067,-2.3481,0;-.933,-2.8481,0;-3,-2.2321,0;-3,-1.2321,0;-.433,-3.7141,0;.433,-3.2141,0;-4,-1.2321,0;.933,-4.0801,0;
Duplicates	ChEBI35764_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35764_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35764_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35764_p7.sdf