CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08884_m1_p0 (8511)

Formula C₂₃H₃₀N₃O₁₁

MW 524.5

InChIKey AQOXEJNYXXLRQQ-YTRIOHDUNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 14

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -13.25

logP -0.6746

PSA 205.45

MR 127.552

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -425.7271

PM7_Total_Energy_ev -7036.9588

PM7_Electronic_Energy_ev -64796.88519

PM7_Dipole_Debye 37.13804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.393

PM7_LUMO_Energy_ev 6.159

PM7_COSMO_Area_square_ang 489.32

PM7_COSMO_Volue_cubic_ang 626.37

PM7_Electron_Affinity_ev -6.159

PM7_Ionization_Energy_ev 0.393

PM7_Energy_Gap_ev 6.552

PM7_Global_Hardness_ev 3.276

PM7_Global_Softness_ev 0.3052503052503053

PM7_Chemical_Potential_ev 2.883

PM7_Electronigativity_ev -2.883

PM7_Back_Donation_Energy_ev -0.819

PM7_Electrophilicity_ev 1.2685728021978022

OPENEYE_Name 2-[2-[bis(carboxylatomethyl)amino]ethyl-[(2~{S})-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetate

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

Canonical_SMILES CCOc1ccc(cc1)C[C@H](N(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-3/fC23H30N3O11/h33,35H/q-3

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)/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:12,22,1,2,3,4,20,19,13,21,16,14,15,17,18,5,23,6,9,7,8,10,11,25,24,26,29,32,27,30,28,31,35,33,36,34,37/E:(3,4)(5,6)(12,13)(14,15)(20,21)(22,23)(27,28)(29,30,31,32)(33,35)(34,36)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNO-O-O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;/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;.7321,-3.75,0;-2.7321,-3.75,0;-.366,4.3764,0;0,-1.75,0;-5.5,.8481,0;-4,1.7141,0;-3.5,-2.616,0;-.134,-3.25,0;-1.866,-3.25,0;-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,-.018,0;-4,3.4462,0;-3.5,-4.3481,0;-7,1.7141,0;-2.5,2.5801,0;-5,-3.4821,0;1.5981,-3.25,0;-3.5981,-3.25,0;.7321,-4.75,0;-2.732,-4.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.799,4.6264,0;-.116,4.8094,0;.067,4.1264,0;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;-.384,-3.683,0;.116,-2.817,0;-2.116,-2.817,0;-1.616,-3.683,0;-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;-1.116,3.0774,0;-1.299,3.7604,0;-1,-1.25,0;1.1651,-5,0;-2.299,-5,0;

Duplicates DB08884_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08884_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08884_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08884_m1_p0.sdf

Formula	C₂₃H₃₀N₃O₁₁
MW	524.5
InChIKey	AQOXEJNYXXLRQQ-YTRIOHDUNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	14
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-13.25
logP	-0.6746
PSA	205.45
MR	127.552
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-425.7271
PM7_Total_Energy_ev	-7036.9588
PM7_Electronic_Energy_ev	-64796.88519
PM7_Dipole_Debye	37.13804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.393
PM7_LUMO_Energy_ev	6.159
PM7_COSMO_Area_square_ang	489.32
PM7_COSMO_Volue_cubic_ang	626.37
PM7_Electron_Affinity_ev	-6.159
PM7_Ionization_Energy_ev	0.393
PM7_Energy_Gap_ev	6.552
PM7_Global_Hardness_ev	3.276
PM7_Global_Softness_ev	0.3052503052503053
PM7_Chemical_Potential_ev	2.883
PM7_Electronigativity_ev	-2.883
PM7_Back_Donation_Energy_ev	-0.819
PM7_Electrophilicity_ev	1.2685728021978022
OPENEYE_Name	2-[2-[bis(carboxylatomethyl)amino]ethyl-[(2~{S})-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetate
SMILES	c1cc(ccc1CC(CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O)OCC
Canonical_SMILES	CCOc1ccc(cc1)C[C@H](N(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-3/fC23H30N3O11/h33,35H/q-3
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)/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:12,22,1,2,3,4,20,19,13,21,16,14,15,17,18,5,23,6,9,7,8,10,11,25,24,26,29,32,27,30,28,31,35,33,36,34,37/E:(3,4)(5,6)(12,13)(14,15)(20,21)(22,23)(27,28)(29,30,31,32)(33,35)(34,36)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNO-O-O-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;/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;.7321,-3.75,0;-2.7321,-3.75,0;-.366,4.3764,0;0,-1.75,0;-5.5,.8481,0;-4,1.7141,0;-3.5,-2.616,0;-.134,-3.25,0;-1.866,-3.25,0;-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,-.018,0;-4,3.4462,0;-3.5,-4.3481,0;-7,1.7141,0;-2.5,2.5801,0;-5,-3.4821,0;1.5981,-3.25,0;-3.5981,-3.25,0;.7321,-4.75,0;-2.732,-4.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.799,4.6264,0;-.116,4.8094,0;.067,4.1264,0;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;-.384,-3.683,0;.116,-2.817,0;-2.116,-2.817,0;-1.616,-3.683,0;-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;-1.116,3.0774,0;-1.299,3.7604,0;-1,-1.25,0;1.1651,-5,0;-2.299,-5,0;
Duplicates	DB08884_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08884_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08884_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08884_m1_p0.sdf