CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11783_p0 (9490)

Formula C₂₀H₂₇N₃O₆

MW 405.45

InChIKey KLZWOWYOHUKJIG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 57

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 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.82

logP 1.1429

PSA 116.25

MR 112.055

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.38674

PM7_Total_Energy_ev -5152.25057

PM7_Electronic_Energy_ev -43446.18218

PM7_Dipole_Debye 6.36958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev 0.084

PM7_COSMO_Area_square_ang 427.89

PM7_COSMO_Volue_cubic_ang 492.48

PM7_Electron_Affinity_ev -0.084

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 9.39

PM7_Global_Hardness_ev 4.695

PM7_Global_Softness_ev 0.21299254526091588

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.17375

PM7_Electrophilicity_ev 2.2642514376996803

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

SMILES c1ccc(cc1)CCC(C(=O)OCC)NC(C(=O)N2C(=O)N(CC2C(=O)O)C)C

Canonical_SMILES CCOC(=O)[C@@H](N[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/h25H

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)/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:13,14,15,18,1,2,3,4,5,16,17,11,19,6,20,12,9,8,10,7,23,22,21,26,28,25,27,24,29/E:(6,7)(8,9)/rA:56cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:1.1234,8.92,0;1.9917,8.4238,0;.2567,8.4212,0;1.9932,7.4186,0;.2582,7.416,0;1.1265,6.9096,0;1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;1.1326,2.9096,0;;-.3065,.9519,0;3.7299,3.4136,0;-1.2344,3.54,0;1.5883,-.8097,0;1.128,5.9096,0;1.1295,4.9096,0;2.8646,2.9122,0;-.3676,3.0413,0;1.1311,3.9096,0;.5007,1.5426,0;1.0014,0,0;.1311,3.9081,0;2.2646,1.2597,0;-2.0108,-.7533,0;1.3644,3.0439,0;.2673,2.4083,0;-2.7143,.8294,0;1.9994,2.4109,0;1.1226,9.42,0;2.4239,8.6751,0;-.1764,8.6711,0;2.4273,7.1706,0;-.1752,7.1666,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;3.9806,2.9809,0;3.4792,3.8462,0;4.1625,3.6642,0;-.9851,3.9733,0;-1.6678,3.7893,0;-1.4837,3.1066,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;1.628,5.9104,0;.628,5.9088,0;1.6295,4.9104,0;.6295,4.9088,0;2.614,3.3449,0;3.1153,2.4796,0;-.617,2.6079,0;1.6311,3.9104,0;-.1196,4.3407,0;-3.1712,.6263,0;

Duplicates DB11783_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11783_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11783_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11783_p0.sdf

Formula	C₂₀H₂₇N₃O₆
MW	405.45
InChIKey	KLZWOWYOHUKJIG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	57
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	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.82
logP	1.1429
PSA	116.25
MR	112.055
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.38674
PM7_Total_Energy_ev	-5152.25057
PM7_Electronic_Energy_ev	-43446.18218
PM7_Dipole_Debye	6.36958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	0.084
PM7_COSMO_Area_square_ang	427.89
PM7_COSMO_Volue_cubic_ang	492.48
PM7_Electron_Affinity_ev	-0.084
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	9.39
PM7_Global_Hardness_ev	4.695
PM7_Global_Softness_ev	0.21299254526091588
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.17375
PM7_Electrophilicity_ev	2.2642514376996803
OPENEYE_Name	(4~{S})-3-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid
SMILES	c1ccc(cc1)CCC(C(=O)OCC)NC(C(=O)N2C(=O)N(CC2C(=O)O)C)C
Canonical_SMILES	CCOC(=O)[C@@H](N[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/h25H
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)/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:13,14,15,18,1,2,3,4,5,16,17,11,19,6,20,12,9,8,10,7,23,22,21,26,28,25,27,24,29/E:(6,7)(8,9)/rA:56cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:1.1234,8.92,0;1.9917,8.4238,0;.2567,8.4212,0;1.9932,7.4186,0;.2582,7.416,0;1.1265,6.9096,0;1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;1.1326,2.9096,0;;-.3065,.9519,0;3.7299,3.4136,0;-1.2344,3.54,0;1.5883,-.8097,0;1.128,5.9096,0;1.1295,4.9096,0;2.8646,2.9122,0;-.3676,3.0413,0;1.1311,3.9096,0;.5007,1.5426,0;1.0014,0,0;.1311,3.9081,0;2.2646,1.2597,0;-2.0108,-.7533,0;1.3644,3.0439,0;.2673,2.4083,0;-2.7143,.8294,0;1.9994,2.4109,0;1.1226,9.42,0;2.4239,8.6751,0;-.1764,8.6711,0;2.4273,7.1706,0;-.1752,7.1666,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;3.9806,2.9809,0;3.4792,3.8462,0;4.1625,3.6642,0;-.9851,3.9733,0;-1.6678,3.7893,0;-1.4837,3.1066,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;1.628,5.9104,0;.628,5.9088,0;1.6295,4.9104,0;.6295,4.9088,0;2.614,3.3449,0;3.1153,2.4796,0;-.617,2.6079,0;1.6311,3.9104,0;-.1196,4.3407,0;-3.1712,.6263,0;
Duplicates	DB11783_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11783_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11783_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11783_p0.sdf