CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106337_p7 (6663)

Formula C₁₇H₂₆N₃O₁₀

MW 432.41

InChIKey GXLFKBHETGRQMH-AYNGKXBYNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -10.63

logP -3.2331

PSA 186.42

MR 102.151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.5789

PM7_Total_Energy_ev -5950.82528

PM7_Electronic_Energy_ev -47601.83272

PM7_Dipole_Debye 23.74078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.133

PM7_LUMO_Energy_ev 7.451

PM7_COSMO_Area_square_ang 437.92

PM7_COSMO_Volue_cubic_ang 516.93

PM7_Electron_Affinity_ev -7.451

PM7_Ionization_Energy_ev 1.133

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev 3.159

PM7_Electronigativity_ev -3.159

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 1.1625443849021435

OPENEYE_Name 2-[(~{R})-2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-(2-oxo-2-propoxy-ethyl)amino]ethyl]ammonio]acetate

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

Canonical_SMILES CCCOC(=O)CN(CC(=O)O)CC[N@H+](CC(=O)O)CCN(CC(=O)O)CC(=O)O

InChI 1/C17H29N3O10/c1-2-7-30-17(29)12-20(11-16(27)28)6-4-18(8-13(21)22)3-5-19(9-14(23)24)10-15(25)26/h2-12H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/p-3/fC17H26N3O10/h18H/q-3

InChI_3D 1S/C17H29N3O10/c1-2-7-30-17(29)12-20(11-16(27)28)6-4-18(8-13(21)22)3-5-19(9-14(23)24)10-15(25)26/h2-12H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/p+1

AuxInfo 1/1/N:6,12,15,16,13,14,17,10,7,8,9,11,4,1,2,3,5,20,18,19,24,29,21,26,22,27,23,28,25,30/E:(9,10)(14,15)(21,22)(23,24,25,26)(27,28)/gE:(2,3)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCNNN+OOOOOO-O-O-O-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;;;s13;s14;s12;s7s8s13;s9s11s14;s10s15s16;d1;d2;d3;d4;d5;s1;s2;s3;s4;s5s17;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;/rC:;0,-3.4641,0;-8,-3.4641,0;-4,.2679,0;-8,0,0;-10.5,2.5981,0;-.5,-.866,0;-.5,-2.5981,0;-7.5,-2.5981,0;-4,-.7321,0;-7.5,-.866,0;-10,1.7321,0;-2,-1.7321,0;-6,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-9.5,.866,0;-1,-1.7321,0;-7,-1.7321,0;-4,-1.7321,0;1,0,0;-.5,-4.3301,0;-9,-3.4641,0;-3.134,.7679,0;-7.5,.866,0;-.5,.866,0;1,-3.4641,0;-7.5,-4.3301,0;-4.866,.7679,0;-9,0,0;-10.933,2.3481,0;-10.067,2.8481,0;-10.75,3.0311,0;-.933,-.616,0;-.067,-1.116,0;-.933,-2.8481,0;-.067,-2.3481,0;-7.933,-2.3481,0;-7.067,-2.8481,0;-3.5,-.7321,0;-4.5,-.7321,0;-7.067,-.616,0;-7.933,-1.116,0;-9.567,1.9821,0;-10.433,1.4821,0;-2,-1.2321,0;-2,-2.2321,0;-6,-2.2321,0;-6,-1.2321,0;-3,-2.2321,0;-3,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-9.067,1.116,0;-9.933,.616,0;-4,-2.2321,0;

Duplicates CHEMBL106337_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106337_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106337_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106337_p7.sdf

Formula	C₁₇H₂₆N₃O₁₀
MW	432.41
InChIKey	GXLFKBHETGRQMH-AYNGKXBYNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-10.63
logP	-3.2331
PSA	186.42
MR	102.151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.5789
PM7_Total_Energy_ev	-5950.82528
PM7_Electronic_Energy_ev	-47601.83272
PM7_Dipole_Debye	23.74078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.133
PM7_LUMO_Energy_ev	7.451
PM7_COSMO_Area_square_ang	437.92
PM7_COSMO_Volue_cubic_ang	516.93
PM7_Electron_Affinity_ev	-7.451
PM7_Ionization_Energy_ev	1.133
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	3.159
PM7_Electronigativity_ev	-3.159
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	1.1625443849021435
OPENEYE_Name	2-[(~{R})-2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-(2-oxo-2-propoxy-ethyl)amino]ethyl]ammonio]acetate
SMILES	C(=O)(CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)OCCC)[O-]
Canonical_SMILES	CCCOC(=O)CN(CC(=O)O)CC[N@H+](CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI	1/C17H29N3O10/c1-2-7-30-17(29)12-20(11-16(27)28)6-4-18(8-13(21)22)3-5-19(9-14(23)24)10-15(25)26/h2-12H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/p-3/fC17H26N3O10/h18H/q-3
InChI_3D	1S/C17H29N3O10/c1-2-7-30-17(29)12-20(11-16(27)28)6-4-18(8-13(21)22)3-5-19(9-14(23)24)10-15(25)26/h2-12H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/p+1
AuxInfo	1/1/N:6,12,15,16,13,14,17,10,7,8,9,11,4,1,2,3,5,20,18,19,24,29,21,26,22,27,23,28,25,30/E:(9,10)(14,15)(21,22)(23,24,25,26)(27,28)/gE:(2,3)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCNNN+OOOOOO-O-O-O-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;;;s13;s14;s12;s7s8s13;s9s11s14;s10s15s16;d1;d2;d3;d4;d5;s1;s2;s3;s4;s5s17;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;/rC:;0,-3.4641,0;-8,-3.4641,0;-4,.2679,0;-8,0,0;-10.5,2.5981,0;-.5,-.866,0;-.5,-2.5981,0;-7.5,-2.5981,0;-4,-.7321,0;-7.5,-.866,0;-10,1.7321,0;-2,-1.7321,0;-6,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-9.5,.866,0;-1,-1.7321,0;-7,-1.7321,0;-4,-1.7321,0;1,0,0;-.5,-4.3301,0;-9,-3.4641,0;-3.134,.7679,0;-7.5,.866,0;-.5,.866,0;1,-3.4641,0;-7.5,-4.3301,0;-4.866,.7679,0;-9,0,0;-10.933,2.3481,0;-10.067,2.8481,0;-10.75,3.0311,0;-.933,-.616,0;-.067,-1.116,0;-.933,-2.8481,0;-.067,-2.3481,0;-7.933,-2.3481,0;-7.067,-2.8481,0;-3.5,-.7321,0;-4.5,-.7321,0;-7.067,-.616,0;-7.933,-1.116,0;-9.567,1.9821,0;-10.433,1.4821,0;-2,-1.2321,0;-2,-2.2321,0;-6,-2.2321,0;-6,-1.2321,0;-3,-2.2321,0;-3,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-9.067,1.116,0;-9.933,.616,0;-4,-2.2321,0;
Duplicates	CHEMBL106337_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106337_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106337_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106337_p7.sdf