CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00743_m1_s0_p7 (835)

Formula C₂₂H₂₇N₃O₁₁

MW 509.47

InChIKey OEIYJWYTUDFZBH-UNMFGKCENA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 14

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -12.42

logP -2.5163

PSA 206.65

MR 123.403

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.0746

PM7_Total_Energy_ev -6869.62134

PM7_Electronic_Energy_ev -59328.46359

PM7_Dipole_Debye 41.16981

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.258

PM7_LUMO_Energy_ev 7.056

PM7_COSMO_Area_square_ang 496.7

PM7_COSMO_Volue_cubic_ang 599.66

PM7_Electron_Affinity_ev -7.056

PM7_Ionization_Energy_ev -1.258

PM7_Energy_Gap_ev 5.798

PM7_Global_Hardness_ev 2.899

PM7_Global_Softness_ev 0.3449465332873405

PM7_Chemical_Potential_ev 4.157

PM7_Electronigativity_ev -4.157

PM7_Back_Donation_Energy_ev -0.72475

PM7_Electrophilicity_ev 2.980449982752673

OPENEYE_Name (2~{R})-3-benzyloxy-2-[(~{S})-2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)ammonio]propanoate

SMILES c1ccc(cc1)COCC(C(=O)[O-])[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]

Canonical_SMILES OC(=O)CN(CC[N@H+]([C@@H](C(=O)O)COCc1ccccc1)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)/p-4/fC22H27N3O11/h25H/q-4

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)/p+1/t17-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,18,17,19,20,15,13,14,16,12,21,6,22,9,7,8,10,11,24,23,25,28,31,26,29,27,30,32,34,33,35,36/E:(2,3)(4,5)(11,12)(19,20)(26,27)(28,29,30,31)(32,33)(34,35)/gE:(2,3)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNN+O-O-O-OOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;s8;s9;s10;;s17;;s19;;s11s21;s13s14s17;s15s18s19;s16s20s22;s7;s8;s9;d7;d8;d9;d10;d11;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;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,13.5104,0;-4.3301,10.5104,0;1.7321,11.0104,0;2,7.0104,0;-1,6.0104,0;0,3.0104,0;-2.5981,12.5104,0;-3.4641,11.0104,0;.866,10.5104,0;1,7.0104,0;-1.7321,11.0104,0;-.866,10.5104,0;0,9.0104,0;0,8.0104,0;0,5.0104,0;0,6.0104,0;-2.5981,11.5104,0;0,10.0104,0;0,7.0104,0;-1.732,14.0104,0;-5.1962,11.0104,0;2.5981,10.5104,0;-3.4641,14.0104,0;-4.3301,9.5104,0;1.7321,12.0104,0;2.5,7.8764,0;-1.5,5.1444,0;2.5,6.1444,0;-1.5,6.8764,0;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;-3.0981,12.5104,0;-2.0981,12.5104,0;-3.2141,10.5774,0;-3.7141,11.4434,0;.616,10.9434,0;1.116,10.0774,0;1,7.5104,0;1,6.5104,0;-1.4821,11.4434,0;-1.9821,10.5774,0;-1.116,10.0774,0;-.616,10.9434,0;.5,9.0104,0;-.5,9.0104,0;-.5,8.0104,0;.5,8.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,7.0104,0;

Duplicates DB00743_m1_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00743_m1_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00743_m1_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00743_m1_s0_p7.sdf

Formula	C₂₂H₂₇N₃O₁₁
MW	509.47
InChIKey	OEIYJWYTUDFZBH-UNMFGKCENA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	14
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-12.42
logP	-2.5163
PSA	206.65
MR	123.403
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.0746
PM7_Total_Energy_ev	-6869.62134
PM7_Electronic_Energy_ev	-59328.46359
PM7_Dipole_Debye	41.16981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.258
PM7_LUMO_Energy_ev	7.056
PM7_COSMO_Area_square_ang	496.7
PM7_COSMO_Volue_cubic_ang	599.66
PM7_Electron_Affinity_ev	-7.056
PM7_Ionization_Energy_ev	-1.258
PM7_Energy_Gap_ev	5.798
PM7_Global_Hardness_ev	2.899
PM7_Global_Softness_ev	0.3449465332873405
PM7_Chemical_Potential_ev	4.157
PM7_Electronigativity_ev	-4.157
PM7_Back_Donation_Energy_ev	-0.72475
PM7_Electrophilicity_ev	2.980449982752673
OPENEYE_Name	(2~{R})-3-benzyloxy-2-[(~{S})-2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)ammonio]propanoate
SMILES	c1ccc(cc1)COCC(C(=O)[O-])[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]
Canonical_SMILES	OC(=O)CN(CC[N@H+]([C@@H](C(=O)O)COCc1ccccc1)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)/p-4/fC22H27N3O11/h25H/q-4
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)/p+1/t17-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,18,17,19,20,15,13,14,16,12,21,6,22,9,7,8,10,11,24,23,25,28,31,26,29,27,30,32,34,33,35,36/E:(2,3)(4,5)(11,12)(19,20)(26,27)(28,29,30,31)(32,33)(34,35)/gE:(2,3)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNN+O-O-O-OOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;s8;s9;s10;;s17;;s19;;s11s21;s13s14s17;s15s18s19;s16s20s22;s7;s8;s9;d7;d8;d9;d10;d11;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;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,13.5104,0;-4.3301,10.5104,0;1.7321,11.0104,0;2,7.0104,0;-1,6.0104,0;0,3.0104,0;-2.5981,12.5104,0;-3.4641,11.0104,0;.866,10.5104,0;1,7.0104,0;-1.7321,11.0104,0;-.866,10.5104,0;0,9.0104,0;0,8.0104,0;0,5.0104,0;0,6.0104,0;-2.5981,11.5104,0;0,10.0104,0;0,7.0104,0;-1.732,14.0104,0;-5.1962,11.0104,0;2.5981,10.5104,0;-3.4641,14.0104,0;-4.3301,9.5104,0;1.7321,12.0104,0;2.5,7.8764,0;-1.5,5.1444,0;2.5,6.1444,0;-1.5,6.8764,0;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;-3.0981,12.5104,0;-2.0981,12.5104,0;-3.2141,10.5774,0;-3.7141,11.4434,0;.616,10.9434,0;1.116,10.0774,0;1,7.5104,0;1,6.5104,0;-1.4821,11.4434,0;-1.9821,10.5774,0;-1.116,10.0774,0;-.616,10.9434,0;.5,9.0104,0;-.5,9.0104,0;-.5,8.0104,0;.5,8.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,7.0104,0;
Duplicates	DB00743_m1_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00743_m1_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00743_m1_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00743_m1_s0_p7.sdf