CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08892 (8516)

Formula C₁₉H₂₆ClNO₆

MW 399.87

InChIKey JXTAALBWJQJLGN-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.1967

PSA 101.93

MR 101.634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.63805

PM7_Total_Energy_ev -4911.45008

PM7_Electronic_Energy_ev -41231.18952

PM7_Dipole_Debye 4.78692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 383.08

PM7_COSMO_Volue_cubic_ang 493.61

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 9.313

PM7_Global_Hardness_ev 4.6565

PM7_Global_Softness_ev 0.21475357027810588

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.164125

PM7_Electrophilicity_ev 2.6432387254375604

OPENEYE_Name (3~{R})-3-(4-chlorophenyl)-4-[[(1~{S})-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid

SMILES c1cc(ccc1C(CC(=O)O)CNC(=O)OC(C(C)C)OC(=O)C(C)C)Cl

Canonical_SMILES CC([C@@H](OC(=O)C(C)C)OC(=O)NC[C@@H](c1ccc(cc1)Cl)CC(=O)O)C

InChI 1/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/f/h21-22H

InChI_3D 1S/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,18-/m0/s1

AuxInfo 1/1/N:10,11,12,13,1,2,3,4,14,15,17,18,5,16,6,7,8,19,9,27,20,21,24,22,23,25,26/E:(1,2)(3,4)(5,6)(7,8)(22,23)/F:10,11,12,13,1,2,3,4,14,15,17,18,5,16,6,7,8,19,9,27,20,24,21,22,23,25,26/E:(1,2)(3,4)(5,6)(7,8)/rA:53cCCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s7;;s5s14s15;s8s10s11;s12s13;s18;s9s15;d7;d8;d9;s7;s8s19;s9s19;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-1,0;4,2.4641,0;2.5,-.134,0;3,3.4641,0;2,2.4641,0;4.366,-.634,0;5.7321,-.2679,0;-1,-1,0;1,-1,0;0,-1,0;3,2.4641,0;4.866,.2321,0;4,.7321,0;2,-1,0;-2.5,-1.866,0;4.5,3.3301,0;2,.7321,0;-2.5,-.134,0;4.5,1.5981,0;3.5,-.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,3.4641,0;3.5,3.4641,0;3,3.9641,0;2,2.9641,0;2,1.9641,0;1.5,2.4641,0;3.933,-.384,0;4.799,-.884,0;4.116,-1.067,0;5.9821,.1651,0;5.4821,-.701,0;6.1651,-.5179,0;-1,-1.5,0;-1,-.5,0;1,-1.5,0;1,-.5,0;0,-1.5,0;3,1.9641,0;5.116,.6651,0;3.567,.9821,0;2.25,-1.433,0;-3,-.134,0;

Duplicates DB08892

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08892.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08892.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08892.sdf

Formula	C₁₉H₂₆ClNO₆
MW	399.87
InChIKey	JXTAALBWJQJLGN-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.1967
PSA	101.93
MR	101.634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.63805
PM7_Total_Energy_ev	-4911.45008
PM7_Electronic_Energy_ev	-41231.18952
PM7_Dipole_Debye	4.78692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	383.08
PM7_COSMO_Volue_cubic_ang	493.61
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	9.313
PM7_Global_Hardness_ev	4.6565
PM7_Global_Softness_ev	0.21475357027810588
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.164125
PM7_Electrophilicity_ev	2.6432387254375604
OPENEYE_Name	(3~{R})-3-(4-chlorophenyl)-4-[[(1~{S})-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid
SMILES	c1cc(ccc1C(CC(=O)O)CNC(=O)OC(C(C)C)OC(=O)C(C)C)Cl
Canonical_SMILES	CC([C@@H](OC(=O)C(C)C)OC(=O)NC[C@@H](c1ccc(cc1)Cl)CC(=O)O)C
InChI	1/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/f/h21-22H
InChI_3D	1S/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,18-/m0/s1
AuxInfo	1/1/N:10,11,12,13,1,2,3,4,14,15,17,18,5,16,6,7,8,19,9,27,20,21,24,22,23,25,26/E:(1,2)(3,4)(5,6)(7,8)(22,23)/F:10,11,12,13,1,2,3,4,14,15,17,18,5,16,6,7,8,19,9,27,20,24,21,22,23,25,26/E:(1,2)(3,4)(5,6)(7,8)/rA:53cCCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s7;;s5s14s15;s8s10s11;s12s13;s18;s9s15;d7;d8;d9;s7;s8s19;s9s19;s6;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-1,0;4,2.4641,0;2.5,-.134,0;3,3.4641,0;2,2.4641,0;4.366,-.634,0;5.7321,-.2679,0;-1,-1,0;1,-1,0;0,-1,0;3,2.4641,0;4.866,.2321,0;4,.7321,0;2,-1,0;-2.5,-1.866,0;4.5,3.3301,0;2,.7321,0;-2.5,-.134,0;4.5,1.5981,0;3.5,-.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5,3.4641,0;3.5,3.4641,0;3,3.9641,0;2,2.9641,0;2,1.9641,0;1.5,2.4641,0;3.933,-.384,0;4.799,-.884,0;4.116,-1.067,0;5.9821,.1651,0;5.4821,-.701,0;6.1651,-.5179,0;-1,-1.5,0;-1,-.5,0;1,-1.5,0;1,-.5,0;0,-1.5,0;3,1.9641,0;5.116,.6651,0;3.567,.9821,0;2.25,-1.433,0;-3,-.134,0;
Duplicates	DB08892
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08892.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08892.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08892.sdf