CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185543_t0 (2527340)

Formula C₂₄H₁₆N₂O₆

MW 428.4

InChIKey HIQQQFUGTZHBFJ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 6.3253

PSA 122.22

MR 118.026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.41919

PM7_Total_Energy_ev -5301.68484

PM7_Electronic_Energy_ev -39403.08463

PM7_Dipole_Debye 4.98837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -1.519

PM7_COSMO_Area_square_ang 438.27

PM7_COSMO_Volue_cubic_ang 481.43

PM7_Electron_Affinity_ev 1.519

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -5.441

PM7_Electronigativity_ev 5.441

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 3.7741561703212647

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

SMILES c1cc(cc(c1)[N+](=O)[O-])c2c(cno2)Oc3ccc(cc3)C=Cc4cccc(c4)C(=O)O

Canonical_SMILES OC(=O)c1cccc(c1)/C=C/c1ccc(cc1)Oc1cnoc1c1cccc(c1)[N](=O)O

InChI 1/C24H16N2O6/c27-24(28)19-5-1-3-17(13-19)8-7-16-9-11-21(12-10-16)31-22-15-25-32-23(22)18-4-2-6-20(14-18)26(29)30/h1-15H,(H,27,28)/f/h27H

InChI_3D 1S/C24H17N2O6/c27-24(28)19-5-1-3-17(13-19)8-7-16-9-11-21(12-10-16)31-22-15-25-32-23(22)18-4-2-6-20(14-18)26(29)30/h1-15H,(H,27,28)(H,29,30)/b8-7+

AuxInfo 1/1/N:2,1,4,3,5,8,22,23,6,7,9,10,12,11,13,15,16,14,17,18,19,20,21,24,25,26,28,31,27,29,32,30/E:(9,10)(11,12)(27,28)(29,30)/F:2,1,4,3,5,8,22,23,6,7,9,10,12,11,13,15,16,14,17,18,19,20,21,24,25,26,31,28,27,29,32,30/E:(9,10)(11,12)(29,30)/CRV:26.5/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;;s1;d6;s7;;;;s3d11;s6d7;s4d12;d5s12;d8s11;s9d10;s13;s14d20;s15;s16w22;s17;d13;s18;s26;d24;d26;s21s25;s24;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s31;/rC:-2.9541,.8965,0;.6681,-7.9214,0;-2.0015,.592,0;.2665,-7.0055,0;1.6675,-8.0292,0;1.2232,-2.7534,0;-.3627,-3.457,0;-3.1649,1.8794,0;.8155,-1.8346,0;-.7704,-2.5382,0;-1.4685,2.2433,0;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;-2.4232,2.5577,0;-.1833,-1.7223,0;;-.3065,.9518,0;1.0375,-4.4741,0;.4487,-5.2823,0;3.2596,-7.3285,0;1.3133,.9518,0;-2.6329,3.5355,0;-3.5846,3.8427,0;3.8496,-6.5211,0;-1.891,4.206,0;.5008,1.5426,0;3.6638,-8.2431,0;-.5888,-.8082,0;-3.3246,.5607,0;.3725,-8.3246,0;-1.8967,.1032,0;-.2306,-6.9519,0;1.8682,-8.4871,0;1.7203,-2.8071,0;-.6566,-3.8616,0;-3.6412,2.0316,0;1.1112,-1.4313,0;-1.2677,-2.4868,0;-1.0966,2.5774,0;2.1474,-5.8997,0;1.2949,-.4049,0;1.5347,-4.527,0;-.0485,-5.2294,0;4.1609,-8.2968,0;

Duplicates CHEMBL5185543_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185543_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185543_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185543_t0.sdf

Formula	C₂₄H₁₆N₂O₆
MW	428.4
InChIKey	HIQQQFUGTZHBFJ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	6.3253
PSA	122.22
MR	118.026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.41919
PM7_Total_Energy_ev	-5301.68484
PM7_Electronic_Energy_ev	-39403.08463
PM7_Dipole_Debye	4.98837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-1.519
PM7_COSMO_Area_square_ang	438.27
PM7_COSMO_Volue_cubic_ang	481.43
PM7_Electron_Affinity_ev	1.519
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-5.441
PM7_Electronigativity_ev	5.441
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	3.7741561703212647
OPENEYE_Name	3-[(~{E})-2-[4-[5-(3-nitrophenyl)isoxazol-4-yl]oxyphenyl]vinyl]benzoic acid
SMILES	c1cc(cc(c1)[N+](=O)[O-])c2c(cno2)Oc3ccc(cc3)C=Cc4cccc(c4)C(=O)O
Canonical_SMILES	OC(=O)c1cccc(c1)/C=C/c1ccc(cc1)Oc1cnoc1c1cccc(c1)[N](=O)O
InChI	1/C24H16N2O6/c27-24(28)19-5-1-3-17(13-19)8-7-16-9-11-21(12-10-16)31-22-15-25-32-23(22)18-4-2-6-20(14-18)26(29)30/h1-15H,(H,27,28)/f/h27H
InChI_3D	1S/C24H17N2O6/c27-24(28)19-5-1-3-17(13-19)8-7-16-9-11-21(12-10-16)31-22-15-25-32-23(22)18-4-2-6-20(14-18)26(29)30/h1-15H,(H,27,28)(H,29,30)/b8-7+
AuxInfo	1/1/N:2,1,4,3,5,8,22,23,6,7,9,10,12,11,13,15,16,14,17,18,19,20,21,24,25,26,28,31,27,29,32,30/E:(9,10)(11,12)(27,28)(29,30)/F:2,1,4,3,5,8,22,23,6,7,9,10,12,11,13,15,16,14,17,18,19,20,21,24,25,26,31,28,27,29,32,30/E:(9,10)(11,12)(29,30)/CRV:26.5/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;;s1;d6;s7;;;;s3d11;s6d7;s4d12;d5s12;d8s11;s9d10;s13;s14d20;s15;s16w22;s17;d13;s18;s26;d24;d26;s21s25;s24;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s31;/rC:-2.9541,.8965,0;.6681,-7.9214,0;-2.0015,.592,0;.2665,-7.0055,0;1.6675,-8.0292,0;1.2232,-2.7534,0;-.3627,-3.457,0;-3.1649,1.8794,0;.8155,-1.8346,0;-.7704,-2.5382,0;-1.4685,2.2433,0;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;-2.4232,2.5577,0;-.1833,-1.7223,0;;-.3065,.9518,0;1.0375,-4.4741,0;.4487,-5.2823,0;3.2596,-7.3285,0;1.3133,.9518,0;-2.6329,3.5355,0;-3.5846,3.8427,0;3.8496,-6.5211,0;-1.891,4.206,0;.5008,1.5426,0;3.6638,-8.2431,0;-.5888,-.8082,0;-3.3246,.5607,0;.3725,-8.3246,0;-1.8967,.1032,0;-.2306,-6.9519,0;1.8682,-8.4871,0;1.7203,-2.8071,0;-.6566,-3.8616,0;-3.6412,2.0316,0;1.1112,-1.4313,0;-1.2677,-2.4868,0;-1.0966,2.5774,0;2.1474,-5.8997,0;1.2949,-.4049,0;1.5347,-4.527,0;-.0485,-5.2294,0;4.1609,-8.2968,0;
Duplicates	CHEMBL5185543_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185543_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185543_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185543_t0.sdf