CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177768_p0 (94028)

Formula C₂₀H₃₇N₅O₁₀

MW 507.54

InChIKey AXFGWXLCWCNPHP-SEPPZKGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 15

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -12.63

logP -2.5468

PSA 198.28

MR 120.431

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.95967

PM7_Total_Energy_ev -6839.89125

PM7_Electronic_Energy_ev -61792.76566

PM7_Dipole_Debye 4.23352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev 0.569

PM7_COSMO_Area_square_ang 516.76

PM7_COSMO_Volue_cubic_ang 621.5

PM7_Electron_Affinity_ev -0.569

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 9.96

PM7_Global_Hardness_ev 4.98

PM7_Global_Softness_ev 0.20080321285140562

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -1.245

PM7_Electrophilicity_ev 1.9535061244979919

OPENEYE_Name 2-[bis[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxo-ethyl]amino]ethyl]amino]acetic acid

SMILES C(=O)(CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCOC)CC(=O)O)NCCOC

Canonical_SMILES COCCNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCOC)CC(=O)O

InChI 1/C20H37N5O10/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33)/f/h21-22,28,30,32H

InChI_3D 1S/C20H37N5O10/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33)

AuxInfo 1/1/N:6,7,17,18,15,16,13,14,19,20,8,9,12,10,11,1,2,5,3,4,21,22,25,23,24,26,27,30,33,28,31,29,32,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)(24,25)(26,27)(28,29)(30,31,32,33)(34,35)/gE:(1,2)(4,5)/F:6,7,17,18,15,16,13,14,19,20,8,9,12,10,11,1,2,5,3,4,21,22,25,23,24,26,27,33,30,31,28,32,29,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)(24,25)(26,27)(30,32)(31,33)(34,35)/rA:72cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;;;s13;s14;;;s17;s18;s1s17;s2s18;s8s10s13;s9s11s14;s12s15s16;d1;d2;d3;d4;d5;s3;s4;s5;s6s19;s7s20;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s31;s32;s33;/rC:;-3,-6.9282,0;-3,-1.7321,0;0,-8.6603,0;2.5,-4.3301,0;-4.5,.866,0;-7.5,-6.0622,0;-.5,-.866,0;-2,-6.9282,0;-2,-1.7321,0;-.5,-7.7942,0;1.5,-4.3301,0;-.5,-2.5981,0;-.5,-6.0622,0;0,-3.4641,0;0,-5.1962,0;-1.5,.866,0;-4.5,-6.0622,0;-2.5,.866,0;-5.5,-6.0622,0;-.5,.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-1,-6.9282,0;.5,-4.3301,0;1,0,0;-3.5,-7.7942,0;-3.5,-2.5981,0;1,-8.6603,0;3,-3.4641,0;-3.5,-.866,0;-.5,-9.5263,0;3,-5.1962,0;-3.5,.866,0;-6.5,-6.0622,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-7.5,-5.5622,0;-7.5,-6.5622,0;-8,-6.0622,0;-.933,-.616,0;-.067,-1.116,0;-2,-7.4282,0;-2,-6.4282,0;-2,-2.2321,0;-2,-1.2321,0;-.067,-7.5442,0;-.933,-8.0442,0;1.5,-3.8301,0;1.5,-4.8301,0;-.067,-2.3481,0;-.933,-2.8481,0;-.933,-5.8122,0;-.067,-6.3122,0;-.433,-3.7141,0;.433,-3.2141,0;.433,-5.4462,0;-.433,-4.9462,0;-1.5,.366,0;-1.5,1.366,0;-4.5,-6.5622,0;-4.5,-5.5622,0;-2.5,1.366,0;-2.5,.366,0;-5.5,-5.5622,0;-5.5,-6.5622,0;-.25,1.299,0;-3.25,-5.6292,0;-4,-.866,0;-.25,-9.9593,0;3.5,-5.1962,0;

Duplicates ChEBI177768_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177768_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177768_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177768_p0.sdf

Formula	C₂₀H₃₇N₅O₁₀
MW	507.54
InChIKey	AXFGWXLCWCNPHP-SEPPZKGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	15
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-12.63
logP	-2.5468
PSA	198.28
MR	120.431
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.95967
PM7_Total_Energy_ev	-6839.89125
PM7_Electronic_Energy_ev	-61792.76566
PM7_Dipole_Debye	4.23352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	0.569
PM7_COSMO_Area_square_ang	516.76
PM7_COSMO_Volue_cubic_ang	621.5
PM7_Electron_Affinity_ev	-0.569
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	9.96
PM7_Global_Hardness_ev	4.98
PM7_Global_Softness_ev	0.20080321285140562
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-1.245
PM7_Electrophilicity_ev	1.9535061244979919
OPENEYE_Name	2-[bis[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxo-ethyl]amino]ethyl]amino]acetic acid
SMILES	C(=O)(CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCOC)CC(=O)O)NCCOC
Canonical_SMILES	COCCNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCOC)CC(=O)O
InChI	1/C20H37N5O10/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33)/f/h21-22,28,30,32H
InChI_3D	1S/C20H37N5O10/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33)
AuxInfo	1/1/N:6,7,17,18,15,16,13,14,19,20,8,9,12,10,11,1,2,5,3,4,21,22,25,23,24,26,27,30,33,28,31,29,32,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)(24,25)(26,27)(28,29)(30,31,32,33)(34,35)/gE:(1,2)(4,5)/F:6,7,17,18,15,16,13,14,19,20,8,9,12,10,11,1,2,5,3,4,21,22,25,23,24,26,27,33,30,31,28,32,29,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)(21,22)(24,25)(26,27)(30,32)(31,33)(34,35)/rA:72cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;;;s13;s14;;;s17;s18;s1s17;s2s18;s8s10s13;s9s11s14;s12s15s16;d1;d2;d3;d4;d5;s3;s4;s5;s6s19;s7s20;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s31;s32;s33;/rC:;-3,-6.9282,0;-3,-1.7321,0;0,-8.6603,0;2.5,-4.3301,0;-4.5,.866,0;-7.5,-6.0622,0;-.5,-.866,0;-2,-6.9282,0;-2,-1.7321,0;-.5,-7.7942,0;1.5,-4.3301,0;-.5,-2.5981,0;-.5,-6.0622,0;0,-3.4641,0;0,-5.1962,0;-1.5,.866,0;-4.5,-6.0622,0;-2.5,.866,0;-5.5,-6.0622,0;-.5,.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-1,-6.9282,0;.5,-4.3301,0;1,0,0;-3.5,-7.7942,0;-3.5,-2.5981,0;1,-8.6603,0;3,-3.4641,0;-3.5,-.866,0;-.5,-9.5263,0;3,-5.1962,0;-3.5,.866,0;-6.5,-6.0622,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-7.5,-5.5622,0;-7.5,-6.5622,0;-8,-6.0622,0;-.933,-.616,0;-.067,-1.116,0;-2,-7.4282,0;-2,-6.4282,0;-2,-2.2321,0;-2,-1.2321,0;-.067,-7.5442,0;-.933,-8.0442,0;1.5,-3.8301,0;1.5,-4.8301,0;-.067,-2.3481,0;-.933,-2.8481,0;-.933,-5.8122,0;-.067,-6.3122,0;-.433,-3.7141,0;.433,-3.2141,0;.433,-5.4462,0;-.433,-4.9462,0;-1.5,.366,0;-1.5,1.366,0;-4.5,-6.5622,0;-4.5,-5.5622,0;-2.5,1.366,0;-2.5,.366,0;-5.5,-5.5622,0;-5.5,-6.5622,0;-.25,1.299,0;-3.25,-5.6292,0;-4,-.866,0;-.25,-9.9593,0;3.5,-5.1962,0;
Duplicates	ChEBI177768_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177768_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177768_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177768_p0.sdf