CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08884_m1_p7 (8512)

Formula C₂₃H₂₉N₃O₁₁

MW 523.5

InChIKey AQOXEJNYXXLRQQ-CJYKWYATNA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 14

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -11.82

logP -2.0917

PSA 206.65

MR 128.81

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.06829

PM7_Total_Energy_ev -7019.52272

PM7_Electronic_Energy_ev -63284.1071

PM7_Dipole_Debye 36.72371

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.254

PM7_LUMO_Energy_ev 7.831

PM7_COSMO_Area_square_ang 498

PM7_COSMO_Volue_cubic_ang 627.39

PM7_Electron_Affinity_ev -7.831

PM7_Ionization_Energy_ev -1.254

PM7_Energy_Gap_ev 6.577

PM7_Global_Hardness_ev 3.2885

PM7_Global_Softness_ev 0.3040900106431504

PM7_Chemical_Potential_ev 4.5425

PM7_Electronigativity_ev -4.5425

PM7_Back_Donation_Energy_ev -0.822125

PM7_Electrophilicity_ev 3.1373432035882622

OPENEYE_Name 2-[[(1~{S})-1-[[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]methyl]-2-(4-ethoxyphenyl)ethyl]-(carboxylatomethyl)ammonio]acetate

SMILES c1cc(ccc1CC(CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])OCC

Canonical_SMILES CCOc1ccc(cc1)C[C@H]([NH+](CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O

InChI 1/C23H33N3O11/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/p-4/fC23H29N3O11/h26H/q-4

InChI_3D 1S/C23H33N3O11/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/p+1/t17-/m0/s1

AuxInfo 1/1/N:12,22,1,2,3,4,20,19,13,21,16,14,15,17,18,5,23,6,9,7,8,10,11,25,24,26,29,32,27,30,28,31,33,35,34,36,37/E:(3,4)(5,6)(12,13)(14,15)(20,21)(22,23)(27,28)(29,30,31,32)(33,34,35,36)/gE:(2,3)(4,5)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-O-O-OOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s5;s7;s8;s9;s10;s11;;s19;;s12;s13s21;s14s15s19;s16s20s21;s17s18s23;s7;s8;s9;d7;d8;d9;d10;d11;s10;s11;s6s22;s1;s2;s3;s4;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.5,.8481,0;3.5,2.5801,0;4,-3.4821,0;-1,-2.75,0;1,-4.75,0;-1.7321,4.0104,0;0,-1.75,0;5.5,.8481,0;4,1.7141,0;3.5,-2.616,0;0,-2.75,0;1,-3.75,0;4,-.0179,0;3.5,-.884,0;2,-1.75,0;-.866,3.5104,0;1,-1.75,0;4.5,.8481,0;3,-1.75,0;1,-2.75,0;7,-.0179,0;4,3.4462,0;3.5,-4.3481,0;7,1.7141,0;2.5,2.5801,0;5,-3.4821,0;-1.5,-3.616,0;1.866,-5.25,0;-1.5,-1.884,0;.134,-5.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;0,-2.25,0;-.5,-1.75,0;5.5,1.3481,0;5.5,.3481,0;3.567,1.4641,0;4.433,1.9641,0;3.933,-2.366,0;3.067,-2.866,0;0,-3.25,0;0,-2.25,0;1.5,-3.75,0;.5,-3.75,0;4.433,-.2679,0;3.567,.2321,0;3.067,-.634,0;3.933,-1.134,0;2,-2.25,0;2,-1.25,0;-.616,3.9434,0;-1.116,3.0774,0;1,-1.25,0;1.5,-2.75,0;

Duplicates DB08884_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08884_m1_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08884_m1_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08884_m1_p7.sdf

Formula	C₂₃H₂₉N₃O₁₁
MW	523.5
InChIKey	AQOXEJNYXXLRQQ-CJYKWYATNA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	14
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-11.82
logP	-2.0917
PSA	206.65
MR	128.81
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.06829
PM7_Total_Energy_ev	-7019.52272
PM7_Electronic_Energy_ev	-63284.1071
PM7_Dipole_Debye	36.72371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.254
PM7_LUMO_Energy_ev	7.831
PM7_COSMO_Area_square_ang	498
PM7_COSMO_Volue_cubic_ang	627.39
PM7_Electron_Affinity_ev	-7.831
PM7_Ionization_Energy_ev	-1.254
PM7_Energy_Gap_ev	6.577
PM7_Global_Hardness_ev	3.2885
PM7_Global_Softness_ev	0.3040900106431504
PM7_Chemical_Potential_ev	4.5425
PM7_Electronigativity_ev	-4.5425
PM7_Back_Donation_Energy_ev	-0.822125
PM7_Electrophilicity_ev	3.1373432035882622
OPENEYE_Name	2-[[(1~{S})-1-[[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]methyl]-2-(4-ethoxyphenyl)ethyl]-(carboxylatomethyl)ammonio]acetate
SMILES	c1cc(ccc1CC(CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])OCC
Canonical_SMILES	CCOc1ccc(cc1)C[C@H]([NH+](CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI	1/C23H33N3O11/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/p-4/fC23H29N3O11/h26H/q-4
InChI_3D	1S/C23H33N3O11/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/p+1/t17-/m0/s1
AuxInfo	1/1/N:12,22,1,2,3,4,20,19,13,21,16,14,15,17,18,5,23,6,9,7,8,10,11,25,24,26,29,32,27,30,28,31,33,35,34,36,37/E:(3,4)(5,6)(12,13)(14,15)(20,21)(22,23)(27,28)(29,30,31,32)(33,34,35,36)/gE:(2,3)(4,5)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-O-O-OOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s5;s7;s8;s9;s10;s11;;s19;;s12;s13s21;s14s15s19;s16s20s21;s17s18s23;s7;s8;s9;d7;d8;d9;d10;d11;s10;s11;s6s22;s1;s2;s3;s4;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.5,.8481,0;3.5,2.5801,0;4,-3.4821,0;-1,-2.75,0;1,-4.75,0;-1.7321,4.0104,0;0,-1.75,0;5.5,.8481,0;4,1.7141,0;3.5,-2.616,0;0,-2.75,0;1,-3.75,0;4,-.0179,0;3.5,-.884,0;2,-1.75,0;-.866,3.5104,0;1,-1.75,0;4.5,.8481,0;3,-1.75,0;1,-2.75,0;7,-.0179,0;4,3.4462,0;3.5,-4.3481,0;7,1.7141,0;2.5,2.5801,0;5,-3.4821,0;-1.5,-3.616,0;1.866,-5.25,0;-1.5,-1.884,0;.134,-5.25,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;0,-2.25,0;-.5,-1.75,0;5.5,1.3481,0;5.5,.3481,0;3.567,1.4641,0;4.433,1.9641,0;3.933,-2.366,0;3.067,-2.866,0;0,-3.25,0;0,-2.25,0;1.5,-3.75,0;.5,-3.75,0;4.433,-.2679,0;3.567,.2321,0;3.067,-.634,0;3.933,-1.134,0;2,-2.25,0;2,-1.25,0;-.616,3.9434,0;-1.116,3.0774,0;1,-1.25,0;1.5,-2.75,0;
Duplicates	DB08884_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08884_m1_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08884_m1_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08884_m1_p7.sdf