CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188120 (2530066)

Formula C₁₉H₁₃FN₄O₃

MW 364.34

InChIKey SWWIUVLVQOKREY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.8346

PSA 93.17

MR 98.0187

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.91797

PM7_Total_Energy_ev -4601.204

PM7_Electronic_Energy_ev -32343.39161

PM7_Dipole_Debye 1.60064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -1.449

PM7_COSMO_Area_square_ang 362.59

PM7_COSMO_Volue_cubic_ang 396.37

PM7_Electron_Affinity_ev 1.449

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 7.446

PM7_Global_Hardness_ev 3.723

PM7_Global_Softness_ev 0.2686005909213

PM7_Chemical_Potential_ev -5.172

PM7_Electronigativity_ev 5.172

PM7_Back_Donation_Energy_ev -0.93075

PM7_Electrophilicity_ev 3.5924770346494763

OPENEYE_Name 7-fluoro-3-[(~{E})-2-(4-hydroxyphenyl)vinyl]-1-(1-hydroxypyrazol-4-yl)quinoxalin-2-one

SMILES c1cc(ccc1C=Cc2c(=O)n(c3cc(ccc3n2)F)c4cnn(c4)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/c1nc2ccc(cc2n(c1=O)c1cnn(c1)O)F

InChI 1/C19H13FN4O3/c20-13-4-8-16-18(9-13)24(14-10-21-23(27)11-14)19(26)17(22-16)7-3-12-1-5-15(25)6-2-12/h1-11,25,27H

InChI_3D 1S/C19H13FN4O3/c20-13-4-8-16-18(9-13)24(14-10-21-23(27)11-14)19(26)17(22-16)7-3-12-1-5-15(25)6-2-12/h1-11,25,27H/b7-3+

AuxInfo 1/0/N:1,2,18,6,4,5,19,3,7,8,9,10,15,13,14,11,16,12,17,27,20,21,22,23,25,24,26/E:(1,2)(5,6)/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3;s7d11;s8d9;s4d5;s6d7;;s16;s10;s16w18;d8;s11d16;s9s20;s12s13s17;d17;s14;s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s25;s26;/rC:6.9375,.0043,0;6.0698,-1.4981,0;.8679,-.4978,0;7.8079,-.4984,0;6.9403,-2.0008,0;;.8679,1.5135,0;1.7888,3.099,0;3.4064,3.1043,0;6.0728,-.4981,0;1.7371,0,0;1.7358,1.0057,0;2.5985,2.5124,0;7.8138,-1.5035,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;5.2069,.002,0;4.3408,-.4979,0;2.0908,4.0527,0;2.6038,-.4989,0;3.0954,4.0563,0;2.6012,1.5124,0;4.3394,1.5081,0;8.6797,-2.0036,0;3.6811,4.8669,0;-.8675,1.5032,0;6.9368,.5043,0;5.6364,-1.7475,0;.8677,-.9978,0;8.2402,-.2472,0;6.9387,-2.5008,0;-.4327,-.2506,0;.8679,2.0135,0;1.3139,2.9424,0;3.8824,2.9511,0;5.2069,.502,0;4.3407,-.9979,0;9.1128,-1.7537,0;3.4766,5.3231,0;

Duplicates CHEMBL5188120

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188120.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188120.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188120.sdf

Formula	C₁₉H₁₃FN₄O₃
MW	364.34
InChIKey	SWWIUVLVQOKREY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.8346
PSA	93.17
MR	98.0187
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.91797
PM7_Total_Energy_ev	-4601.204
PM7_Electronic_Energy_ev	-32343.39161
PM7_Dipole_Debye	1.60064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-1.449
PM7_COSMO_Area_square_ang	362.59
PM7_COSMO_Volue_cubic_ang	396.37
PM7_Electron_Affinity_ev	1.449
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	7.446
PM7_Global_Hardness_ev	3.723
PM7_Global_Softness_ev	0.2686005909213
PM7_Chemical_Potential_ev	-5.172
PM7_Electronigativity_ev	5.172
PM7_Back_Donation_Energy_ev	-0.93075
PM7_Electrophilicity_ev	3.5924770346494763
OPENEYE_Name	7-fluoro-3-[(~{E})-2-(4-hydroxyphenyl)vinyl]-1-(1-hydroxypyrazol-4-yl)quinoxalin-2-one
SMILES	c1cc(ccc1C=Cc2c(=O)n(c3cc(ccc3n2)F)c4cnn(c4)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/c1nc2ccc(cc2n(c1=O)c1cnn(c1)O)F
InChI	1/C19H13FN4O3/c20-13-4-8-16-18(9-13)24(14-10-21-23(27)11-14)19(26)17(22-16)7-3-12-1-5-15(25)6-2-12/h1-11,25,27H
InChI_3D	1S/C19H13FN4O3/c20-13-4-8-16-18(9-13)24(14-10-21-23(27)11-14)19(26)17(22-16)7-3-12-1-5-15(25)6-2-12/h1-11,25,27H/b7-3+
AuxInfo	1/0/N:1,2,18,6,4,5,19,3,7,8,9,10,15,13,14,11,16,12,17,27,20,21,22,23,25,24,26/E:(1,2)(5,6)/rA:40nCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3;s7d11;s8d9;s4d5;s6d7;;s16;s10;s16w18;d8;s11d16;s9s20;s12s13s17;d17;s14;s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s25;s26;/rC:6.9375,.0043,0;6.0698,-1.4981,0;.8679,-.4978,0;7.8079,-.4984,0;6.9403,-2.0008,0;;.8679,1.5135,0;1.7888,3.099,0;3.4064,3.1043,0;6.0728,-.4981,0;1.7371,0,0;1.7358,1.0057,0;2.5985,2.5124,0;7.8138,-1.5035,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;5.2069,.002,0;4.3408,-.4979,0;2.0908,4.0527,0;2.6038,-.4989,0;3.0954,4.0563,0;2.6012,1.5124,0;4.3394,1.5081,0;8.6797,-2.0036,0;3.6811,4.8669,0;-.8675,1.5032,0;6.9368,.5043,0;5.6364,-1.7475,0;.8677,-.9978,0;8.2402,-.2472,0;6.9387,-2.5008,0;-.4327,-.2506,0;.8679,2.0135,0;1.3139,2.9424,0;3.8824,2.9511,0;5.2069,.502,0;4.3407,-.9979,0;9.1128,-1.7537,0;3.4766,5.3231,0;
Duplicates	CHEMBL5188120
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188120.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188120.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188120.sdf