CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13729_s0_p7 (11513)

Formula C₂₀H₂₃N₄O₅

MW 399.43

InChIKey XASIMHXSUQUHLV-GVIMZGPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.4723

PSA 136.98

MR 107.791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.74476

PM7_Total_Energy_ev -4981.45901

PM7_Electronic_Energy_ev -36764.6462

PM7_Dipole_Debye 39.78261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.332

PM7_LUMO_Energy_ev -4.789

PM7_COSMO_Area_square_ang 437.76

PM7_COSMO_Volue_cubic_ang 470.23

PM7_Electron_Affinity_ev 4.789

PM7_Ionization_Energy_ev 10.332

PM7_Energy_Gap_ev 5.543

PM7_Global_Hardness_ev 2.7715

PM7_Global_Softness_ev 0.3608154429009562

PM7_Chemical_Potential_ev -7.5605

PM7_Electronigativity_ev 7.5605

PM7_Back_Donation_Energy_ev -0.692875

PM7_Electrophilicity_ev 10.31231467616814

OPENEYE_Name [amino-[4-[4-[2-[2-(dimethylamino)-2-oxo-ethoxy]-2-oxo-ethyl]phenoxy]carbonylanilino]methylene]ammonium

SMILES c1cc(ccc1C(=O)Oc2ccc(cc2)CC(=O)OCC(=O)N(C)C)NC(=[NH2+])N

Canonical_SMILES CN(C(=O)COC(=O)Cc1ccc(cc1)OC(=O)c1ccc(cc1)NC(=[NH2])N)C

InChI 1/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)/p+1/fC20H23N4O5/h23H,21-22H2/q+1

InChI_3D 1S/C20H23N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10,23H,11-12,21-22H2,1-2H3

AuxInfo 1/1/N:17,18,3,4,1,2,5,6,7,8,19,20,10,9,11,12,14,15,13,16,21,22,23,24,26,27,25,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(21,22)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;;;s10s15;s14;d16;s16;s11s16;s14s17s18;d13;d14;d15;s12s13;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,-3.0077,0;1.7335,-3.0077,0;;.866,-4.5104,0;0,2.0104,0;.866,-2.5,0;0,-1,0;1.732,-9.0104,0;.866,-6.5104,0;.866,3.5104,0;0,-9.0104,0;.866,-10.5104,0;.866,-5.5104,0;1.732,-8.0104,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;.866,-9.5104,0;-.866,-1.5,0;2.5981,-9.5104,0;0,-7.0104,0;.866,-1.5,0;1.732,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,-2.759,0;2.1673,-2.759,0;.25,-8.5774,0;-.25,-9.4434,0;-.433,-8.7604,0;.366,-10.5104,0;1.366,-10.5104,0;.866,-11.0104,0;1.366,-5.5104,0;.366,-5.5104,0;1.232,-8.0104,0;2.232,-8.0104,0;1.7321,2.5104,0;1.299,4.7604,0;.433,4.7604,0;-.433,3.2604,0;2.1651,3.2604,0;

Duplicates DB13729_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13729_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13729_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13729_s0_p7.sdf

Formula	C₂₀H₂₃N₄O₅
MW	399.43
InChIKey	XASIMHXSUQUHLV-GVIMZGPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.4723
PSA	136.98
MR	107.791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.74476
PM7_Total_Energy_ev	-4981.45901
PM7_Electronic_Energy_ev	-36764.6462
PM7_Dipole_Debye	39.78261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.332
PM7_LUMO_Energy_ev	-4.789
PM7_COSMO_Area_square_ang	437.76
PM7_COSMO_Volue_cubic_ang	470.23
PM7_Electron_Affinity_ev	4.789
PM7_Ionization_Energy_ev	10.332
PM7_Energy_Gap_ev	5.543
PM7_Global_Hardness_ev	2.7715
PM7_Global_Softness_ev	0.3608154429009562
PM7_Chemical_Potential_ev	-7.5605
PM7_Electronigativity_ev	7.5605
PM7_Back_Donation_Energy_ev	-0.692875
PM7_Electrophilicity_ev	10.31231467616814
OPENEYE_Name	[amino-[4-[4-[2-[2-(dimethylamino)-2-oxo-ethoxy]-2-oxo-ethyl]phenoxy]carbonylanilino]methylene]ammonium
SMILES	c1cc(ccc1C(=O)Oc2ccc(cc2)CC(=O)OCC(=O)N(C)C)NC(=[NH2+])N
Canonical_SMILES	CN(C(=O)COC(=O)Cc1ccc(cc1)OC(=O)c1ccc(cc1)NC(=[NH2])N)C
InChI	1/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)/p+1/fC20H23N4O5/h23H,21-22H2/q+1
InChI_3D	1S/C20H23N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10,23H,11-12,21-22H2,1-2H3
AuxInfo	1/1/N:17,18,3,4,1,2,5,6,7,8,19,20,10,9,11,12,14,15,13,16,21,22,23,24,26,27,25,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(21,22)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;;;s10s15;s14;d16;s16;s11s16;s14s17s18;d13;d14;d15;s12s13;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,-3.0077,0;1.7335,-3.0077,0;;.866,-4.5104,0;0,2.0104,0;.866,-2.5,0;0,-1,0;1.732,-9.0104,0;.866,-6.5104,0;.866,3.5104,0;0,-9.0104,0;.866,-10.5104,0;.866,-5.5104,0;1.732,-8.0104,0;1.7321,3.0104,0;.866,4.5104,0;0,3.0104,0;.866,-9.5104,0;-.866,-1.5,0;2.5981,-9.5104,0;0,-7.0104,0;.866,-1.5,0;1.732,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,-2.759,0;2.1673,-2.759,0;.25,-8.5774,0;-.25,-9.4434,0;-.433,-8.7604,0;.366,-10.5104,0;1.366,-10.5104,0;.866,-11.0104,0;1.366,-5.5104,0;.366,-5.5104,0;1.232,-8.0104,0;2.232,-8.0104,0;1.7321,2.5104,0;1.299,4.7604,0;.433,4.7604,0;-.433,3.2604,0;2.1651,3.2604,0;
Duplicates	DB13729_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13729_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13729_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13729_s0_p7.sdf