CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48524_s0 (14040)

Formula C₂₆H₁₉Cl₄NO₄

MW 551.25

InChIKey ASAAZMYEEXPXTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.62

logP 7.2483

PSA 68.65

MR 139.653

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.48304

PM7_Total_Energy_ev -5884.20424

PM7_Electronic_Energy_ev -52427.27287

PM7_Dipole_Debye 4.48557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 467.22

PM7_COSMO_Volue_cubic_ang 607.07

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 3.1253127813906953

OPENEYE_Name [(1~{S},2~{S})-1-[[2-(2,6-dichlorophenyl)-6-quinolyl]methyl]-2-hydroxy-2-methoxy-ethyl] 2,6-dichlorobenzoate

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

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

InChI 1/C26H19Cl4NO4/c1-34-25(32)22(35-26(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/h2-12,22,25,32H,13H2,1H3

InChI_3D 1S/C26H19Cl4NO4/c1-34-25(32)22(35-26(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/h2-12,22,25,32H,13H2,1H3/t22-,25-/m0/s1

AuxInfo 1/0/N:23,1,2,6,7,8,9,4,3,5,10,11,24,15,12,17,18,19,20,16,21,25,13,14,26,22,32,33,34,35,27,29,28,31,30/E:(4,5)(6,7)(16,17)(18,19)(27,28)(29,30)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClClClHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;;s3s11;;;s4d11;s5d12;s6d13;d7s13;s8d14;d9s14;s10s13;s14;;s15;s24;s25;s16d21;d22;s26;s22s25;s23s26;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s26;s29;/rC:6.0909,2.4978,0;-3.8807,2.9584,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-2.8807,2.954,0;-4.3846,2.0886,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;-2.8834,1.2188,0;;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-2.3795,2.0886,0;-3.8885,1.2144,0;3.4848,1.0014,0;-2.3821,.3536,0;-2.2423,-3.6103,0;-1.5143,-.8772,0;-2.3796,-1.3785,0;-3.2448,-1.8798,0;2.6125,1.5125,0;-1.3821,.355,0;-3.7461,-1.0145,0;-2.8808,-.5132,0;-2.7436,-2.7451,0;3.4918,3.0053,0;5.2174,-.013,0;-1.3795,2.0886,0;-4.3898,.3491,0;6.5241,2.7474,0;-4.1295,3.3921,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-2.6301,3.3866,0;-4.8846,2.0908,0;3.9121,-.2597,0;.8712,-.9993,0;-2.6749,-3.861,0;-1.8097,-3.3597,0;-1.9917,-4.043,0;-1.7649,-.4446,0;-1.2636,-1.3099,0;-2.1289,-1.8111,0;-3.6775,-2.1304,0;-4.2461,-1.0152,0;

Duplicates ChEBI48524_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48524_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48524_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48524_s0.sdf

Formula	C₂₆H₁₉Cl₄NO₄
MW	551.25
InChIKey	ASAAZMYEEXPXTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.62
logP	7.2483
PSA	68.65
MR	139.653
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.48304
PM7_Total_Energy_ev	-5884.20424
PM7_Electronic_Energy_ev	-52427.27287
PM7_Dipole_Debye	4.48557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	467.22
PM7_COSMO_Volue_cubic_ang	607.07
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	3.1253127813906953
OPENEYE_Name	[(1~{S},2~{S})-1-[[2-(2,6-dichlorophenyl)-6-quinolyl]methyl]-2-hydroxy-2-methoxy-ethyl] 2,6-dichlorobenzoate
SMILES	c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(O)OC)OC(=O)c4c(cccc4Cl)Cl)Cl
Canonical_SMILES	CO[C@@H]([C@@H](OC(=O)c1c(Cl)cccc1Cl)Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl)O
InChI	1/C26H19Cl4NO4/c1-34-25(32)22(35-26(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/h2-12,22,25,32H,13H2,1H3
InChI_3D	1S/C26H19Cl4NO4/c1-34-25(32)22(35-26(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/h2-12,22,25,32H,13H2,1H3/t22-,25-/m0/s1
AuxInfo	1/0/N:23,1,2,6,7,8,9,4,3,5,10,11,24,15,12,17,18,19,20,16,21,25,13,14,26,22,32,33,34,35,27,29,28,31,30/E:(4,5)(6,7)(16,17)(18,19)(27,28)(29,30)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClClClHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;;s3s11;;;s4d11;s5d12;s6d13;d7s13;s8d14;d9s14;s10s13;s14;;s15;s24;s25;s16d21;d22;s26;s22s25;s23s26;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s25;s26;s29;/rC:6.0909,2.4978,0;-3.8807,2.9584,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;-2.8807,2.954,0;-4.3846,2.0886,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;-2.8834,1.2188,0;;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;-2.3795,2.0886,0;-3.8885,1.2144,0;3.4848,1.0014,0;-2.3821,.3536,0;-2.2423,-3.6103,0;-1.5143,-.8772,0;-2.3796,-1.3785,0;-3.2448,-1.8798,0;2.6125,1.5125,0;-1.3821,.355,0;-3.7461,-1.0145,0;-2.8808,-.5132,0;-2.7436,-2.7451,0;3.4918,3.0053,0;5.2174,-.013,0;-1.3795,2.0886,0;-4.3898,.3491,0;6.5241,2.7474,0;-4.1295,3.3921,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;-2.6301,3.3866,0;-4.8846,2.0908,0;3.9121,-.2597,0;.8712,-.9993,0;-2.6749,-3.861,0;-1.8097,-3.3597,0;-1.9917,-4.043,0;-1.7649,-.4446,0;-1.2636,-1.3099,0;-2.1289,-1.8111,0;-3.6775,-2.1304,0;-4.2461,-1.0152,0;
Duplicates	ChEBI48524_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48524_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48524_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48524_s0.sdf