CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190487 (2532719)

Formula C₂₄H₁₆ClNO₄

MW 417.85

InChIKey HOOPPRLRYRXMSW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 6.6559

PSA 72.56

MR 115.794

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.99775

PM7_Total_Energy_ev -4794.85095

PM7_Electronic_Energy_ev -35613.14768

PM7_Dipole_Debye 1.99185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 421.45

PM7_COSMO_Volue_cubic_ang 472.34

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 3.1434098345700034

OPENEYE_Name 3-[(~{E})-2-[4-[5-(2-chlorophenyl)isoxazol-4-yl]oxyphenyl]vinyl]benzoic acid

SMILES c1ccc(c(c1)c2c(cno2)Oc3ccc(cc3)C=Cc4cccc(c4)C(=O)O)Cl

Canonical_SMILES OC(=O)c1cccc(c1)/C=C/c1ccc(cc1)Oc1cnoc1c1ccccc1Cl

InChI 1/C24H16ClNO4/c25-21-7-2-1-6-20(21)23-22(15-26-30-23)29-19-12-10-16(11-13-19)8-9-17-4-3-5-18(14-17)24(27)28/h1-15H,(H,27,28)/f/h27H

InChI_3D 1S/C24H16ClNO4/c25-21-7-2-1-6-20(21)23-22(15-26-30-23)29-19-12-10-16(11-13-19)8-9-17-4-3-5-18(14-17)24(27)28/h1-15H,(H,27,28)/b9-8+

AuxInfo 1/1/N:1,2,3,5,6,4,11,22,23,7,8,9,10,12,13,15,16,17,18,14,20,19,21,24,30,25,26,28,29,27/E:(10,11)(12,13)(27,28)/F:1,2,3,5,6,4,11,22,23,7,8,9,10,12,13,15,16,17,18,14,20,19,21,24,30,25,28,26,29,27/E:(10,11)(12,13)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;d7;s8;s2;;;d4;s7d8;s5d12;d6s12;s9d10;s13;d11s14;s14d19;s15;s16w22;s17;d13;d24;s21s25;s24;s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s28;/rC:-2.4154,2.5529,0;-3.1622,1.8878,0;.6681,-7.9214,0;-1.4642,2.2442,0;.2665,-7.0055,0;1.6675,-8.0292,0;1.2232,-2.7534,0;-.3627,-3.457,0;.8155,-1.8346,0;-.7704,-2.5382,0;-2.9557,.904,0;1.8536,-6.3042,0;1.0015,0,0;-1.2577,1.2604,0;.632,-3.56,0;.8542,-6.1964,0;2.2653,-7.2212,0;-.1833,-1.7223,0;;-2.0024,.5853,0;-.3065,.9518,0;1.0375,-4.4741,0;.4487,-5.2823,0;3.2596,-7.3285,0;1.3133,.9518,0;3.8496,-6.5211,0;.5008,1.5426,0;3.6638,-8.2431,0;-.5888,-.8082,0;-1.797,-.3933,0;-2.5181,3.0422,0;-3.6371,2.0442,0;.3725,-8.3246,0;-1.0922,2.5783,0;-.2306,-6.9519,0;1.8682,-8.4871,0;1.7203,-2.8071,0;-.6566,-3.8616,0;1.1112,-1.4313,0;-1.2677,-2.4868,0;-3.3291,.5715,0;2.1474,-5.8997,0;1.2949,-.4049,0;1.5347,-4.527,0;-.0485,-5.2294,0;4.1609,-8.2968,0;

Duplicates CHEMBL5190487

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190487.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190487.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190487.sdf

Formula	C₂₄H₁₆ClNO₄
MW	417.85
InChIKey	HOOPPRLRYRXMSW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	6.6559
PSA	72.56
MR	115.794
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.99775
PM7_Total_Energy_ev	-4794.85095
PM7_Electronic_Energy_ev	-35613.14768
PM7_Dipole_Debye	1.99185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	421.45
PM7_COSMO_Volue_cubic_ang	472.34
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	3.1434098345700034
OPENEYE_Name	3-[(~{E})-2-[4-[5-(2-chlorophenyl)isoxazol-4-yl]oxyphenyl]vinyl]benzoic acid
SMILES	c1ccc(c(c1)c2c(cno2)Oc3ccc(cc3)C=Cc4cccc(c4)C(=O)O)Cl
Canonical_SMILES	OC(=O)c1cccc(c1)/C=C/c1ccc(cc1)Oc1cnoc1c1ccccc1Cl
InChI	1/C24H16ClNO4/c25-21-7-2-1-6-20(21)23-22(15-26-30-23)29-19-12-10-16(11-13-19)8-9-17-4-3-5-18(14-17)24(27)28/h1-15H,(H,27,28)/f/h27H
InChI_3D	1S/C24H16ClNO4/c25-21-7-2-1-6-20(21)23-22(15-26-30-23)29-19-12-10-16(11-13-19)8-9-17-4-3-5-18(14-17)24(27)28/h1-15H,(H,27,28)/b9-8+
AuxInfo	1/1/N:1,2,3,5,6,4,11,22,23,7,8,9,10,12,13,15,16,17,18,14,20,19,21,24,30,25,26,28,29,27/E:(10,11)(12,13)(27,28)/F:1,2,3,5,6,4,11,22,23,7,8,9,10,12,13,15,16,17,18,14,20,19,21,24,30,25,28,26,29,27/E:(10,11)(12,13)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;d7;s8;s2;;;d4;s7d8;s5d12;d6s12;s9d10;s13;d11s14;s14d19;s15;s16w22;s17;d13;d24;s21s25;s24;s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s28;/rC:-2.4154,2.5529,0;-3.1622,1.8878,0;.6681,-7.9214,0;-1.4642,2.2442,0;.2665,-7.0055,0;1.6675,-8.0292,0;1.2232,-2.7534,0;-.3627,-3.457,0;.8155,-1.8346,0;-.7704,-2.5382,0;-2.9557,.904,0;1.8536,-6.3042,0;1.0015,0,0;-1.2577,1.2604,0;.632,-3.56,0;.8542,-6.1964,0;2.2653,-7.2212,0;-.1833,-1.7223,0;;-2.0024,.5853,0;-.3065,.9518,0;1.0375,-4.4741,0;.4487,-5.2823,0;3.2596,-7.3285,0;1.3133,.9518,0;3.8496,-6.5211,0;.5008,1.5426,0;3.6638,-8.2431,0;-.5888,-.8082,0;-1.797,-.3933,0;-2.5181,3.0422,0;-3.6371,2.0442,0;.3725,-8.3246,0;-1.0922,2.5783,0;-.2306,-6.9519,0;1.8682,-8.4871,0;1.7203,-2.8071,0;-.6566,-3.8616,0;1.1112,-1.4313,0;-1.2677,-2.4868,0;-3.3291,.5715,0;2.1474,-5.8997,0;1.2949,-.4049,0;1.5347,-4.527,0;-.0485,-5.2294,0;4.1609,-8.2968,0;
Duplicates	CHEMBL5190487
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190487.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190487.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190487.sdf