CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35760_p0 (11642)

Formula C₁₄H₁₉N₃O₁₀

MW 389.32

InChIKey QPCDCPDFJACHGM-UWPUNFBLNA-J

Entry_Date 2023-11-01

Net_Charge -4

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 1

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -14.7

logP -2.6846

PSA 196.22

MR 86.959

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.14021

PM7_Total_Energy_ev -5483.60894

PM7_Electronic_Energy_ev -39045.67383

PM7_Dipole_Debye 11.69212

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.182

PM7_LUMO_Energy_ev 8.948

PM7_COSMO_Area_square_ang 391.5

PM7_COSMO_Volue_cubic_ang 445.42

PM7_Electron_Affinity_ev -8.948

PM7_Ionization_Energy_ev -1.182

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev 5.065

PM7_Electronigativity_ev -5.065

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 3.303402652588205

OPENEYE_Name 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)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-4/fC14H19N3O10/h18H/q-4

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:13,14,11,12,10,6,7,8,9,5,1,2,3,4,17,15,16,26,27,18,22,19,23,20,24,21,25/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:13,14,11,12,10,6,7,8,9,5,1,2,3,4,17,15,16,27,26,18,22,19,23,20,24,21,25/E:(1,2)(3,4)(6,7,8,9)(11,12,13,14)(16,17)(20,21,22,23,24,25,26,27)/rA:46nCCCCCCCCCCCCCCNNNO-O-O-O-OOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;;s11;s12;s6s7s11;s8s9s12;s10s13s14;s1;s2;s3;s4;d1;d2;d3;d4;d5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s27;/rC:;0,-3.4641,0;-4.5,-6.0622,0;-7.5,-4.3301,0;-5,0,0;-.5,-.866,0;-.5,-2.5981,0;-5,-5.1962,0;-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;1,-3.4641,0;-3.5,-6.0622,0;-8,-5.1962,0;1,0,0;-.5,-4.3301,0;-5,-6.9282,0;-8,-3.4641,0;-4.5,.866,0;-6,0,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-5.433,-5.4462,0;-4.567,-4.9462,0;-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;-6.25,.433,0;

Duplicates ChEBI35760_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35760_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35760_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35760_p0.sdf

Formula	C₁₄H₁₉N₃O₁₀
MW	389.32
InChIKey	QPCDCPDFJACHGM-UWPUNFBLNA-J
Entry_Date	2023-11-01
Net_Charge	-4
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	1
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-14.7
logP	-2.6846
PSA	196.22
MR	86.959
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.14021
PM7_Total_Energy_ev	-5483.60894
PM7_Electronic_Energy_ev	-39045.67383
PM7_Dipole_Debye	11.69212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.182
PM7_LUMO_Energy_ev	8.948
PM7_COSMO_Area_square_ang	391.5
PM7_COSMO_Volue_cubic_ang	445.42
PM7_Electron_Affinity_ev	-8.948
PM7_Ionization_Energy_ev	-1.182
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	5.065
PM7_Electronigativity_ev	-5.065
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	3.303402652588205
OPENEYE_Name	2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)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-4/fC14H19N3O10/h18H/q-4
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:13,14,11,12,10,6,7,8,9,5,1,2,3,4,17,15,16,26,27,18,22,19,23,20,24,21,25/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:13,14,11,12,10,6,7,8,9,5,1,2,3,4,17,15,16,27,26,18,22,19,23,20,24,21,25/E:(1,2)(3,4)(6,7,8,9)(11,12,13,14)(16,17)(20,21,22,23,24,25,26,27)/rA:46nCCCCCCCCCCCCCCNNNO-O-O-O-OOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;;s11;s12;s6s7s11;s8s9s12;s10s13s14;s1;s2;s3;s4;d1;d2;d3;d4;d5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s27;/rC:;0,-3.4641,0;-4.5,-6.0622,0;-7.5,-4.3301,0;-5,0,0;-.5,-.866,0;-.5,-2.5981,0;-5,-5.1962,0;-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;1,-3.4641,0;-3.5,-6.0622,0;-8,-5.1962,0;1,0,0;-.5,-4.3301,0;-5,-6.9282,0;-8,-3.4641,0;-4.5,.866,0;-6,0,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-5.433,-5.4462,0;-4.567,-4.9462,0;-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;-6.25,.433,0;
Duplicates	ChEBI35760_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35760_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35760_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35760_p0.sdf