CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11783_p7 (9491)

Formula C₂₀H₂₇N₃O₆

MW 405.45

InChIKey KLZWOWYOHUKJIG-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.11

logP -0.2742

PSA 120.83

MR 113.312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.02067

PM7_Total_Energy_ev -5151.10796

PM7_Electronic_Energy_ev -44576.77177

PM7_Dipole_Debye 6.03233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 407.84

PM7_COSMO_Volue_cubic_ang 486.83

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 2.8996010006064283

OPENEYE_Name (4~{S})-3-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylate

SMILES c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N2C(=O)N(CC2C(=O)[O-])C)C

Canonical_SMILES CCOC(=O)[C@@H]([NH2+][C@H](C(=O)N1C(=O)N(C[C@H]1C(=O)O)C)C)CCc1ccccc1

InChI 1/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/f/h21H

InChI_3D 1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/p+1/t13-,15-,16-/m0/s1

AuxInfo 1/1/N:13,14,15,18,1,2,3,4,5,16,17,11,19,6,20,12,9,8,10,7,23,22,21,26,25,28,27,24,29/E:(6,7)(8,9)(25,26)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8s11;;;;s6;s16;s13;s9s14;s10s17;s7s9s12;s7s11s15;s19s20;d7;d8;d9;d10;s8;s10s18;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;/rC:5.6056,.4613,0;6.1068,1.3266,0;4.6056,.4568,0;5.6029,2.1964,0;4.1017,1.3266,0;4.5978,2.2008,0;1.3131,.9519,0;-1.9057,.2411,0;.498,3.2926,0;3.9591,5.2979,0;;-.3065,.9519,0;6.5564,5.8019,0;1.8646,2.9287,0;1.5883,-.8097,0;4.0965,3.066,0;3.5951,3.9313,0;5.6911,5.3005,0;1.3633,3.7939,0;3.0938,4.7966,0;.5007,1.5426,0;1.0014,0,0;2.2285,4.2952,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3688,3.7913,0;3.9575,6.2979,0;-2.0108,-.7533,0;4.8259,4.7992,0;5.8563,.0286,0;6.6068,1.3267,0;4.3569,.0231,0;5.8535,2.629,0;3.6017,1.3244,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;6.807,5.3692,0;6.3057,6.2345,0;6.989,6.0525,0;1.432,2.678,0;2.2972,3.1793,0;2.1153,2.496,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;4.5291,3.3167,0;3.6638,2.8154,0;4.0278,4.182,0;3.1625,3.6806,0;5.4405,5.7332,0;5.9418,4.8679,0;1.1126,4.2266,0;2.8431,5.2292,0;2.4792,3.8626,0;1.9779,4.7279,0;

Duplicates DB11783_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11783_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11783_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11783_p7.sdf

Formula	C₂₀H₂₇N₃O₆
MW	405.45
InChIKey	KLZWOWYOHUKJIG-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.11
logP	-0.2742
PSA	120.83
MR	113.312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.02067
PM7_Total_Energy_ev	-5151.10796
PM7_Electronic_Energy_ev	-44576.77177
PM7_Dipole_Debye	6.03233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	407.84
PM7_COSMO_Volue_cubic_ang	486.83
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	2.8996010006064283
OPENEYE_Name	(4~{S})-3-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N2C(=O)N(CC2C(=O)[O-])C)C
Canonical_SMILES	CCOC(=O)[C@@H]([NH2+][C@H](C(=O)N1C(=O)N(C[C@H]1C(=O)O)C)C)CCc1ccccc1
InChI	1/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/f/h21H
InChI_3D	1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/p+1/t13-,15-,16-/m0/s1
AuxInfo	1/1/N:13,14,15,18,1,2,3,4,5,16,17,11,19,6,20,12,9,8,10,7,23,22,21,26,25,28,27,24,29/E:(6,7)(8,9)(25,26)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNN+OOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8s11;;;;s6;s16;s13;s9s14;s10s17;s7s9s12;s7s11s15;s19s20;d7;d8;d9;d10;s8;s10s18;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;/rC:5.6056,.4613,0;6.1068,1.3266,0;4.6056,.4568,0;5.6029,2.1964,0;4.1017,1.3266,0;4.5978,2.2008,0;1.3131,.9519,0;-1.9057,.2411,0;.498,3.2926,0;3.9591,5.2979,0;;-.3065,.9519,0;6.5564,5.8019,0;1.8646,2.9287,0;1.5883,-.8097,0;4.0965,3.066,0;3.5951,3.9313,0;5.6911,5.3005,0;1.3633,3.7939,0;3.0938,4.7966,0;.5007,1.5426,0;1.0014,0,0;2.2285,4.2952,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3688,3.7913,0;3.9575,6.2979,0;-2.0108,-.7533,0;4.8259,4.7992,0;5.8563,.0286,0;6.6068,1.3267,0;4.3569,.0231,0;5.8535,2.629,0;3.6017,1.3244,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;6.807,5.3692,0;6.3057,6.2345,0;6.989,6.0525,0;1.432,2.678,0;2.2972,3.1793,0;2.1153,2.496,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;4.5291,3.3167,0;3.6638,2.8154,0;4.0278,4.182,0;3.1625,3.6806,0;5.4405,5.7332,0;5.9418,4.8679,0;1.1126,4.2266,0;2.8431,5.2292,0;2.4792,3.8626,0;1.9779,4.7279,0;
Duplicates	DB11783_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11783_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11783_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11783_p7.sdf