CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48523_s0 (14039)

Formula C₂₅H₁₅Cl₄NO₄

MW 535.21

InChIKey RIBLCKIMIXLBMP-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.03

logP 7.3681

PSA 76.49

MR 134.371

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.9443

PM7_Total_Energy_ev -5707.7945

PM7_Electronic_Energy_ev -48665.81641

PM7_Dipole_Debye 4.45568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 449.23

PM7_COSMO_Volue_cubic_ang 571.1

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 3.370720084409136

OPENEYE_Name (2~{R})-2-(2,6-dichlorobenzoyl)oxy-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid

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

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

InChI 1/C25H15Cl4NO4/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(24(31)32)34-25(33)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)/f/h31H

InChI_3D 1S/C25H15Cl4NO4/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(24(31)32)34-25(33)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)/t21-/m1/s1

AuxInfo 1/1/N:1,2,6,7,8,9,4,3,5,10,11,24,15,12,17,18,19,20,16,21,25,13,14,23,22,31,32,33,34,26,28,29,27,30/E:(3,4)(5,6)(15,16)(17,18)(26,27)(28,29)(31,32)/F:1,2,6,7,8,9,4,3,5,10,11,24,15,12,17,18,19,20,16,21,25,13,14,23,22,31,32,33,34,26,29,28,27,30/E:(3,4)(5,6)(15,16)(17,18)(26,27)(28,29)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClClClHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;;s3s11;;;s4d11;s5d12;s6d13;d7s13;s8d14;d9s14;s10s13;s14;;s15;s23s24;s16d21;d22;d23;s23;s22s25;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s29;/rC:6.0909,2.4978,0;-4.746,2.4571,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-5.2396,1.5874,0;-3.7408,2.4616,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;-3.7331,.7266,0;;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-4.7383,.7221,0;-3.2293,1.5963,0;3.4848,1.0014,0;-3.2319,-.1387,0;-1.2293,-1.8678,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-3.7306,-1.0055,0;-1.728,-2.7346,0;-.2293,-1.8664,0;-2.2319,-.1372,0;3.4918,3.0053,0;5.2174,-.013,0;-5.2357,-.1454,0;-2.2293,1.6007,0;6.5241,2.7474,0;-4.9985,2.8887,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-5.7396,1.5852,0;-3.494,2.8964,0;3.9121,-.2597,0;.8712,-.9993,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.1632,-1.2532,0;.0213,-2.299,0;

Duplicates ChEBI48523_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48523_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48523_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48523_s0.sdf

Formula	C₂₅H₁₅Cl₄NO₄
MW	535.21
InChIKey	RIBLCKIMIXLBMP-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.03
logP	7.3681
PSA	76.49
MR	134.371
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.9443
PM7_Total_Energy_ev	-5707.7945
PM7_Electronic_Energy_ev	-48665.81641
PM7_Dipole_Debye	4.45568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	449.23
PM7_COSMO_Volue_cubic_ang	571.1
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	3.370720084409136
OPENEYE_Name	(2~{R})-2-(2,6-dichlorobenzoyl)oxy-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid
SMILES	c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)O)OC(=O)c4c(cccc4Cl)Cl)Cl
Canonical_SMILES	OC(=O)[C@H](OC(=O)c1c(Cl)cccc1Cl)Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl
InChI	1/C25H15Cl4NO4/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(24(31)32)34-25(33)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)/f/h31H
InChI_3D	1S/C25H15Cl4NO4/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(24(31)32)34-25(33)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)/t21-/m1/s1
AuxInfo	1/1/N:1,2,6,7,8,9,4,3,5,10,11,24,15,12,17,18,19,20,16,21,25,13,14,23,22,31,32,33,34,26,28,29,27,30/E:(3,4)(5,6)(15,16)(17,18)(26,27)(28,29)(31,32)/F:1,2,6,7,8,9,4,3,5,10,11,24,15,12,17,18,19,20,16,21,25,13,14,23,22,31,32,33,34,26,29,28,27,30/E:(3,4)(5,6)(15,16)(17,18)(26,27)(28,29)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClClClHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;;s3s11;;;s4d11;s5d12;s6d13;d7s13;s8d14;d9s14;s10s13;s14;;s15;s23s24;s16d21;d22;d23;s23;s22s25;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s29;/rC:6.0909,2.4978,0;-4.746,2.4571,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-5.2396,1.5874,0;-3.7408,2.4616,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;-3.7331,.7266,0;;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-4.7383,.7221,0;-3.2293,1.5963,0;3.4848,1.0014,0;-3.2319,-.1387,0;-1.2293,-1.8678,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-3.7306,-1.0055,0;-1.728,-2.7346,0;-.2293,-1.8664,0;-2.2319,-.1372,0;3.4918,3.0053,0;5.2174,-.013,0;-5.2357,-.1454,0;-2.2293,1.6007,0;6.5241,2.7474,0;-4.9985,2.8887,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-5.7396,1.5852,0;-3.494,2.8964,0;3.9121,-.2597,0;.8712,-.9993,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.1632,-1.2532,0;.0213,-2.299,0;
Duplicates	ChEBI48523_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48523_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48523_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48523_s0.sdf