CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107137_s0_p0 (7588)

Formula C₂₂H₃₁N₃O₁₁

MW 513.5

InChIKey OEIYJWYTUDFZBH-QZAFSQTCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 14

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -15.97

logP -1.0992

PSA 205.45

MR 122.145

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.32335

PM7_Total_Energy_ev -6927.19214

PM7_Electronic_Energy_ev -60837.18125

PM7_Dipole_Debye 6.66491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev 0.203

PM7_COSMO_Area_square_ang 518.28

PM7_COSMO_Volue_cubic_ang 613.03

PM7_Electron_Affinity_ev -0.203

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 9.67

PM7_Global_Hardness_ev 4.835

PM7_Global_Softness_ev 0.20682523267838676

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -1.20875

PM7_Electrophilicity_ev 2.218761530506722

OPENEYE_Name (2~{R})-3-benzyloxy-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid

SMILES c1ccc(cc1)COCC(C(=O)O)N(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O

Canonical_SMILES OC(=O)CN([C@@H](C(=O)O)COCc1ccccc1)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O

InChI 1/C22H31N3O11/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)/f/h26,28,30,32,34H

InChI_3D 1S/C22H31N3O11/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)/t17-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,18,17,19,20,15,13,14,16,12,21,6,22,9,7,8,10,11,24,23,25,28,33,26,31,27,32,29,34,30,35,36/E:(2,3)(4,5)(11,12)(19,20)(26,27)(28,29,30,31)(32,33)(34,35)/gE:(2,3)/F:1,2,3,4,5,18,17,19,20,15,13,14,16,12,21,6,22,9,7,8,10,11,24,23,25,33,28,31,26,32,27,34,29,35,30,36/E:(2,3)(4,5)(11,12)(19,20)(28,30)(29,31)/rA:67cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;s8;s9;s10;;s17;;s19;;s11s21;s13s14s17;s15s18s19;s16s20s22;d7;d8;d9;d10;d11;s7;s8;s9;s10;s11;s12s21;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s31;s32;s33;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.5,10.3405,0;6.5,6.8764,0;1.5,10.3405,0;2,4.2783,0;-1,6.0104,0;0,3.0104,0;6,9.4745,0;6,7.7425,0;2,9.4745,0;1.5,5.1444,0;4.5,8.6085,0;3.5,8.6085,0;2,7.7425,0;1.5,6.8764,0;0,5.0104,0;0,6.0104,0;5.5,8.6085,0;2.5,8.6085,0;1,6.0104,0;7.5,10.3405,0;6,6.0104,0;2,11.2066,0;3,4.2783,0;-1.5,6.8764,0;6,11.2066,0;7.5,6.8764,0;.5,10.3405,0;1.5,3.4123,0;-1.5,5.1444,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;6.433,9.2245,0;5.567,9.7245,0;5.567,7.4925,0;6.433,7.9925,0;2.433,9.7245,0;1.567,9.2245,0;1.933,5.3944,0;1.067,4.8944,0;4.5,9.1085,0;4.5,8.1085,0;3.5,8.1085,0;3.5,9.1085,0;1.567,7.9925,0;2.433,7.4925,0;1.067,7.1264,0;1.933,6.6264,0;.5,5.0104,0;-.5,5.0104,0;0,6.5104,0;6.25,11.6396,0;7.75,6.4434,0;.25,10.7735,0;1.75,2.9793,0;-2,5.1444,0;

Duplicates CHEMBL107137_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107137_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107137_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107137_s0_p0.sdf

Formula	C₂₂H₃₁N₃O₁₁
MW	513.5
InChIKey	OEIYJWYTUDFZBH-QZAFSQTCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	14
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-15.97
logP	-1.0992
PSA	205.45
MR	122.145
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.32335
PM7_Total_Energy_ev	-6927.19214
PM7_Electronic_Energy_ev	-60837.18125
PM7_Dipole_Debye	6.66491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	0.203
PM7_COSMO_Area_square_ang	518.28
PM7_COSMO_Volue_cubic_ang	613.03
PM7_Electron_Affinity_ev	-0.203
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	9.67
PM7_Global_Hardness_ev	4.835
PM7_Global_Softness_ev	0.20682523267838676
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-1.20875
PM7_Electrophilicity_ev	2.218761530506722
OPENEYE_Name	(2~{R})-3-benzyloxy-2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
SMILES	c1ccc(cc1)COCC(C(=O)O)N(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)CN([C@@H](C(=O)O)COCc1ccccc1)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI	1/C22H31N3O11/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)/f/h26,28,30,32,34H
InChI_3D	1S/C22H31N3O11/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)/t17-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,18,17,19,20,15,13,14,16,12,21,6,22,9,7,8,10,11,24,23,25,28,33,26,31,27,32,29,34,30,35,36/E:(2,3)(4,5)(11,12)(19,20)(26,27)(28,29,30,31)(32,33)(34,35)/gE:(2,3)/F:1,2,3,4,5,18,17,19,20,15,13,14,16,12,21,6,22,9,7,8,10,11,24,23,25,33,28,31,26,32,27,34,29,35,30,36/E:(2,3)(4,5)(11,12)(19,20)(28,30)(29,31)/rA:67cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;s8;s9;s10;;s17;;s19;;s11s21;s13s14s17;s15s18s19;s16s20s22;d7;d8;d9;d10;d11;s7;s8;s9;s10;s11;s12s21;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s31;s32;s33;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.5,10.3405,0;6.5,6.8764,0;1.5,10.3405,0;2,4.2783,0;-1,6.0104,0;0,3.0104,0;6,9.4745,0;6,7.7425,0;2,9.4745,0;1.5,5.1444,0;4.5,8.6085,0;3.5,8.6085,0;2,7.7425,0;1.5,6.8764,0;0,5.0104,0;0,6.0104,0;5.5,8.6085,0;2.5,8.6085,0;1,6.0104,0;7.5,10.3405,0;6,6.0104,0;2,11.2066,0;3,4.2783,0;-1.5,6.8764,0;6,11.2066,0;7.5,6.8764,0;.5,10.3405,0;1.5,3.4123,0;-1.5,5.1444,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;6.433,9.2245,0;5.567,9.7245,0;5.567,7.4925,0;6.433,7.9925,0;2.433,9.7245,0;1.567,9.2245,0;1.933,5.3944,0;1.067,4.8944,0;4.5,9.1085,0;4.5,8.1085,0;3.5,8.1085,0;3.5,9.1085,0;1.567,7.9925,0;2.433,7.4925,0;1.067,7.1264,0;1.933,6.6264,0;.5,5.0104,0;-.5,5.0104,0;0,6.5104,0;6.25,11.6396,0;7.75,6.4434,0;.25,10.7735,0;1.75,2.9793,0;-2,5.1444,0;
Duplicates	CHEMBL107137_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107137_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107137_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107137_s0_p0.sdf