CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48472_s0 (13998)

Formula C₂₆H₁₈Cl₄N₂O₃

MW 548.25

InChIKey YSLRCHOAMMTVSR-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.09

logP 7.4204

PSA 68.29

MR 140.408

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.79535

PM7_Total_Energy_ev -5762.12803

PM7_Electronic_Energy_ev -50628.63687

PM7_Dipole_Debye 4.55726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 474.78

PM7_COSMO_Volue_cubic_ang 603.68

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 3.3238073465592066

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

SMILES c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)OC)NC(=O)c4c(cccc4Cl)Cl)Cl

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

InChI 1/C26H18Cl4N2O3/c1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22H,13H2,1H3,(H,32,33)/f/h32H

InChI_3D 1S/C26H18Cl4N2O3/c1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22H,13H2,1H3,(H,32,33)/t22-/m0/s1

AuxInfo 1/1/N:24,1,2,6,7,8,9,4,3,5,10,11,25,15,12,17,18,19,20,16,21,26,13,14,22,23,32,33,34,35,27,28,29,30,31/E:(4,5)(6,7)(16,17)(18,19)(27,28)(29,30)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClClClHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;;s3s11;;;s4d11;s5d12;s6d13;d7s13;s8d14;d9s14;s10s13;s14;;;s15;s23s25;s16d21;s22s26;d22;d23;s23s24;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s26;s28;/rC:6.0909,2.4978,0;-6.0674,-2.5037,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-6.063,-1.5037,0;-5.1977,-3.0076,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;-4.3279,-1.5063,0;;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-5.1977,-1.0025,0;-4.3235,-2.5115,0;3.4848,1.0014,0;-3.4626,-1.0051,0;-1.2293,-1.8678,0;-1.2268,-3.5999,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-3.4641,-.0051,0;-.2293,-1.8664,0;-1.728,-2.7346,0;3.4918,3.0053,0;5.2174,-.013,0;-5.1977,-.0025,0;-3.4582,-3.0128,0;6.5241,2.7474,0;-6.5012,-2.7524,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-6.4957,-1.2531,0;-5.1999,-3.5076,0;3.9121,-.2597,0;.8712,-.9993,0;-1.6594,-3.8505,0;-.7941,-3.3492,0;-.9761,-4.0325,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-2.5951,-2.0038,0;

Duplicates ChEBI48472_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48472_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48472_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48472_s0.sdf

Formula	C₂₆H₁₈Cl₄N₂O₃
MW	548.25
InChIKey	YSLRCHOAMMTVSR-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.09
logP	7.4204
PSA	68.29
MR	140.408
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.79535
PM7_Total_Energy_ev	-5762.12803
PM7_Electronic_Energy_ev	-50628.63687
PM7_Dipole_Debye	4.55726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	474.78
PM7_COSMO_Volue_cubic_ang	603.68
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	3.3238073465592066
OPENEYE_Name	methyl (2~{S})-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoate
SMILES	c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)OC)NC(=O)c4c(cccc4Cl)Cl)Cl
Canonical_SMILES	COC(=O)[C@@H](NC(=O)c1c(Cl)cccc1Cl)Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl
InChI	1/C26H18Cl4N2O3/c1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22H,13H2,1H3,(H,32,33)/f/h32H
InChI_3D	1S/C26H18Cl4N2O3/c1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22H,13H2,1H3,(H,32,33)/t22-/m0/s1
AuxInfo	1/1/N:24,1,2,6,7,8,9,4,3,5,10,11,25,15,12,17,18,19,20,16,21,26,13,14,22,23,32,33,34,35,27,28,29,30,31/E:(4,5)(6,7)(16,17)(18,19)(27,28)(29,30)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClClClClHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;;s3s11;;;s4d11;s5d12;s6d13;d7s13;s8d14;d9s14;s10s13;s14;;;s15;s23s25;s16d21;s22s26;d22;d23;s23s24;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s24;s25;s25;s26;s28;/rC:6.0909,2.4978,0;-6.0674,-2.5037,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-6.063,-1.5037,0;-5.1977,-3.0076,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;-4.3279,-1.5063,0;;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-5.1977,-1.0025,0;-4.3235,-2.5115,0;3.4848,1.0014,0;-3.4626,-1.0051,0;-1.2293,-1.8678,0;-1.2268,-3.5999,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-2.5959,-1.5038,0;-3.4641,-.0051,0;-.2293,-1.8664,0;-1.728,-2.7346,0;3.4918,3.0053,0;5.2174,-.013,0;-5.1977,-.0025,0;-3.4582,-3.0128,0;6.5241,2.7474,0;-6.5012,-2.7524,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-6.4957,-1.2531,0;-5.1999,-3.5076,0;3.9121,-.2597,0;.8712,-.9993,0;-1.6594,-3.8505,0;-.7941,-3.3492,0;-.9761,-4.0325,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-2.5951,-2.0038,0;
Duplicates	ChEBI48472_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48472_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48472_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48472_s0.sdf