CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48491_s0 (14022)

Formula C₂₄H₂₄Cl₂N₂O₄

MW 475.37

InChIKey WHGRXJGDURXZBN-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.81

logP 6.2083

PSA 77.52

MR 126.42

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.34342

PM7_Total_Energy_ev -5359.74636

PM7_Electronic_Energy_ev -46530.23765

PM7_Dipole_Debye 0.95171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 456.8

PM7_COSMO_Volue_cubic_ang 556.3

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -5.0795

PM7_Electronigativity_ev 5.0795

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 3.207124953387197

OPENEYE_Name methyl (2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoate

SMILES c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)OC)NC(=O)OC(C)(C)C)Cl

Canonical_SMILES COC(=O)[C@H](Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C

InChI 1/C24H24Cl2N2O4/c1-24(2,3)32-23(30)28-20(22(29)31-4)13-14-8-10-18-15(12-14)9-11-19(27-18)21-16(25)6-5-7-17(21)26/h5-12,20H,13H2,1-4H3,(H,28,30)/f/h28H

InChI_3D 1S/C24H24Cl2N2O4/c1-24(2,3)32-23(30)28-20(22(29)31-4)13-14-8-10-18-15(12-14)9-11-19(27-18)21-16(25)6-5-7-17(21)26/h5-12,20H,13H2,1-4H3,(H,28,30)/t20-/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,5,6,3,2,4,7,8,22,11,9,13,14,12,15,23,10,16,17,24,31,32,25,26,27,28,29,30/E:(1,2,3)(6,7)(16,17)(25,26)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;;s2s8;;s3d8;s4d9;s5d10;d6s10;s7s10;;;;;;;s11;s16s22;s18s19s20;s12d15;s17s23;d16;d17;s16s21;s17s24;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s26;/rC:6.0909,2.4978,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;3.4848,1.0014,0;-1.8783,-2.2438,0;-4.1116,-1.381,0;-4.974,-3.8823,0;-3.9754,-2.8808,0;-5.9754,-2.8838,0;-.377,-3.1076,0;-1.5143,-.8772,0;-2.3796,-1.3785,0;-4.9754,-2.8823,0;2.6125,1.5125,0;-3.2448,-1.8798,0;-2.377,-3.1105,0;-4.1131,-.381,0;-.8783,-2.2423,0;-4.9769,-1.8823,0;3.4918,3.0053,0;5.2174,-.013,0;6.5241,2.7474,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;3.9121,-.2597,0;.8712,-.9993,0;-4.474,-3.8816,0;-5.474,-3.883,0;-4.9732,-4.3823,0;-3.9747,-3.3808,0;-3.9762,-2.3808,0;-3.4754,-2.8801,0;-5.9762,-2.3838,0;-5.9747,-3.3838,0;-6.4754,-2.8845,0;.0556,-2.857,0;-.8097,-3.3582,0;-.1264,-3.5403,0;-1.7649,-.4446,0;-1.2636,-1.3099,0;-2.6302,-.9458,0;-3.2441,-2.3798,0;

Duplicates ChEBI48491_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48491_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48491_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48491_s0.sdf

Formula	C₂₄H₂₄Cl₂N₂O₄
MW	475.37
InChIKey	WHGRXJGDURXZBN-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.81
logP	6.2083
PSA	77.52
MR	126.42
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.34342
PM7_Total_Energy_ev	-5359.74636
PM7_Electronic_Energy_ev	-46530.23765
PM7_Dipole_Debye	0.95171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	456.8
PM7_COSMO_Volue_cubic_ang	556.3
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-5.0795
PM7_Electronigativity_ev	5.0795
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	3.207124953387197
OPENEYE_Name	methyl (2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoate
SMILES	c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)OC)NC(=O)OC(C)(C)C)Cl
Canonical_SMILES	COC(=O)[C@H](Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C
InChI	1/C24H24Cl2N2O4/c1-24(2,3)32-23(30)28-20(22(29)31-4)13-14-8-10-18-15(12-14)9-11-19(27-18)21-16(25)6-5-7-17(21)26/h5-12,20H,13H2,1-4H3,(H,28,30)/f/h28H
InChI_3D	1S/C24H24Cl2N2O4/c1-24(2,3)32-23(30)28-20(22(29)31-4)13-14-8-10-18-15(12-14)9-11-19(27-18)21-16(25)6-5-7-17(21)26/h5-12,20H,13H2,1-4H3,(H,28,30)/t20-/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,5,6,3,2,4,7,8,22,11,9,13,14,12,15,23,10,16,17,24,31,32,25,26,27,28,29,30/E:(1,2,3)(6,7)(16,17)(25,26)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;;s2s8;;s3d8;s4d9;s5d10;d6s10;s7s10;;;;;;;s11;s16s22;s18s19s20;s12d15;s17s23;d16;d17;s16s21;s17s24;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s26;/rC:6.0909,2.4978,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;3.4848,1.0014,0;-1.8783,-2.2438,0;-4.1116,-1.381,0;-4.974,-3.8823,0;-3.9754,-2.8808,0;-5.9754,-2.8838,0;-.377,-3.1076,0;-1.5143,-.8772,0;-2.3796,-1.3785,0;-4.9754,-2.8823,0;2.6125,1.5125,0;-3.2448,-1.8798,0;-2.377,-3.1105,0;-4.1131,-.381,0;-.8783,-2.2423,0;-4.9769,-1.8823,0;3.4918,3.0053,0;5.2174,-.013,0;6.5241,2.7474,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;3.9121,-.2597,0;.8712,-.9993,0;-4.474,-3.8816,0;-5.474,-3.883,0;-4.9732,-4.3823,0;-3.9747,-3.3808,0;-3.9762,-2.3808,0;-3.4754,-2.8801,0;-5.9762,-2.3838,0;-5.9747,-3.3838,0;-6.4754,-2.8845,0;.0556,-2.857,0;-.8097,-3.3582,0;-.1264,-3.5403,0;-1.7649,-.4446,0;-1.2636,-1.3099,0;-2.6302,-.9458,0;-3.2441,-2.3798,0;
Duplicates	ChEBI48491_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48491_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48491_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48491_s0.sdf