CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00538_m2_p7 (572)

Formula C₂₀H₃₅N₅O₁₀

MW 505.52

InChIKey AXFGWXLCWCNPHP-YOPMDSBVNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 15

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -10.49

logP -3.9639

PSA 199.48

MR 121.689

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.07459

PM7_Total_Energy_ev -6814.11756

PM7_Electronic_Energy_ev -64617.53373

PM7_Dipole_Debye 27.61225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.578

PM7_LUMO_Energy_ev 4.013

PM7_COSMO_Area_square_ang 468.1

PM7_COSMO_Volue_cubic_ang 628.4

PM7_Electron_Affinity_ev -4.013

PM7_Ionization_Energy_ev 3.578

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev 0.2175

PM7_Electronigativity_ev -0.2175

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 0.006231886444473719

OPENEYE_Name 2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxo-ethyl]amino]ethyl]ammonio]acetate

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

Canonical_SMILES COCCNC(=O)CN(CC(=O)O)CC[NH+](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)/p-2/fC20H35N5O10/h21-23H/q-2

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)/p+1

AuxInfo 1/1/N:6,7,17,18,15,16,13,14,19,20,8,9,12,10,11,1,2,5,3,4,21,22,25,23,24,29,30,28,33,26,31,27,32,34,35/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:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCNNNNN+O-O-O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;;;s13;s14;;;s17;s18;s1s17;s2s18;s8s10s13;s9s11s14;s12s15s16;s3;s4;s5;d1;d2;d3;d4;d5;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;s25;/rC:;4,-6.9282,0;-3,-1.7321,0;1,-8.6603,0;-1.2321,-5.3301,0;-4.5,.866,0;8.5,-6.0622,0;-.5,-.866,0;3,-6.9282,0;-2,-1.7321,0;1.5,-7.7942,0;-.366,-4.8301,0;-.5,-2.5981,0;1.5,-6.0622,0;0,-3.4641,0;1,-5.1962,0;-1.5,.866,0;5.5,-6.0622,0;-2.5,.866,0;6.5,-6.0622,0;-.5,.866,0;4.5,-6.0622,0;-1,-1.7321,0;2,-6.9282,0;.5,-4.3301,0;-3.5,-.866,0;1.5,-9.5263,0;-1.2321,-6.3301,0;1,0,0;4.5,-7.7942,0;-3.5,-2.5981,0;0,-8.6603,0;-2.0981,-4.8301,0;-3.5,.866,0;7.5,-6.0622,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;8.5,-5.5622,0;8.5,-6.5622,0;9,-6.0622,0;-.933,-.616,0;-.067,-1.116,0;3,-7.4282,0;3,-6.4282,0;-2,-2.2321,0;-2,-1.2321,0;1.067,-7.5442,0;1.933,-8.0442,0;-.616,-4.3971,0;-.116,-5.2631,0;-.067,-2.3481,0;-.933,-2.8481,0;1.933,-5.8122,0;1.067,-6.3122,0;.433,-3.2141,0;-.433,-3.7141,0;.567,-5.4462,0;1.433,-4.9462,0;-1.5,.366,0;-1.5,1.366,0;5.5,-6.5622,0;5.5,-5.5622,0;-2.5,1.366,0;-2.5,.366,0;6.5,-5.5622,0;6.5,-6.5622,0;-.25,1.299,0;4.25,-5.6292,0;.933,-4.0801,0;

Duplicates DB00538_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00538_m2_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00538_m2_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00538_m2_p7.sdf

Formula	C₂₀H₃₅N₅O₁₀
MW	505.52
InChIKey	AXFGWXLCWCNPHP-YOPMDSBVNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	15
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-10.49
logP	-3.9639
PSA	199.48
MR	121.689
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.07459
PM7_Total_Energy_ev	-6814.11756
PM7_Electronic_Energy_ev	-64617.53373
PM7_Dipole_Debye	27.61225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.578
PM7_LUMO_Energy_ev	4.013
PM7_COSMO_Area_square_ang	468.1
PM7_COSMO_Volue_cubic_ang	628.4
PM7_Electron_Affinity_ev	-4.013
PM7_Ionization_Energy_ev	3.578
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	0.2175
PM7_Electronigativity_ev	-0.2175
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	0.006231886444473719
OPENEYE_Name	2-[bis[2-[carboxylatomethyl-[2-(2-methoxyethylamino)-2-oxo-ethyl]amino]ethyl]ammonio]acetate
SMILES	C(=O)(CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)NCCOC)CC(=O)[O-])NCCOC
Canonical_SMILES	COCCNC(=O)CN(CC(=O)O)CC[NH+](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)/p-2/fC20H35N5O10/h21-23H/q-2
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)/p+1
AuxInfo	1/1/N:6,7,17,18,15,16,13,14,19,20,8,9,12,10,11,1,2,5,3,4,21,22,25,23,24,29,30,28,33,26,31,27,32,34,35/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:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCNNNNN+O-O-O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;;;s13;s14;;;s17;s18;s1s17;s2s18;s8s10s13;s9s11s14;s12s15s16;s3;s4;s5;d1;d2;d3;d4;d5;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;s25;/rC:;4,-6.9282,0;-3,-1.7321,0;1,-8.6603,0;-1.2321,-5.3301,0;-4.5,.866,0;8.5,-6.0622,0;-.5,-.866,0;3,-6.9282,0;-2,-1.7321,0;1.5,-7.7942,0;-.366,-4.8301,0;-.5,-2.5981,0;1.5,-6.0622,0;0,-3.4641,0;1,-5.1962,0;-1.5,.866,0;5.5,-6.0622,0;-2.5,.866,0;6.5,-6.0622,0;-.5,.866,0;4.5,-6.0622,0;-1,-1.7321,0;2,-6.9282,0;.5,-4.3301,0;-3.5,-.866,0;1.5,-9.5263,0;-1.2321,-6.3301,0;1,0,0;4.5,-7.7942,0;-3.5,-2.5981,0;0,-8.6603,0;-2.0981,-4.8301,0;-3.5,.866,0;7.5,-6.0622,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;8.5,-5.5622,0;8.5,-6.5622,0;9,-6.0622,0;-.933,-.616,0;-.067,-1.116,0;3,-7.4282,0;3,-6.4282,0;-2,-2.2321,0;-2,-1.2321,0;1.067,-7.5442,0;1.933,-8.0442,0;-.616,-4.3971,0;-.116,-5.2631,0;-.067,-2.3481,0;-.933,-2.8481,0;1.933,-5.8122,0;1.067,-6.3122,0;.433,-3.2141,0;-.433,-3.7141,0;.567,-5.4462,0;1.433,-4.9462,0;-1.5,.366,0;-1.5,1.366,0;5.5,-6.5622,0;5.5,-5.5622,0;-2.5,1.366,0;-2.5,.366,0;6.5,-5.5622,0;6.5,-6.5622,0;-.25,1.299,0;4.25,-5.6292,0;.933,-4.0801,0;
Duplicates	DB00538_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00538_m2_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00538_m2_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00538_m2_p7.sdf