CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194868 (2537515)

Formula C₂₁H₁₃FN₂O₅

MW 392.34

InChIKey XZPXBJPAHIVVSU-ORVKFNBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

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 2.42

logP 3.6391

PSA 99.85

MR 107.625

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.97674

PM7_Total_Energy_ev -5066.63885

PM7_Electronic_Energy_ev -37400.91508

PM7_Dipole_Debye 3.29003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -1.655

PM7_COSMO_Area_square_ang 376.35

PM7_COSMO_Volue_cubic_ang 430.85

PM7_Electron_Affinity_ev 1.655

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 7.053

PM7_Global_Hardness_ev 3.5265

PM7_Global_Softness_ev 0.2835672763363108

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -0.881625

PM7_Electrophilicity_ev 3.8065989295335316

OPENEYE_Name 3-[5-[(~{Z})-[1-(4-fluorophenyl)-3,5-dioxo-pyrazolidin-4-ylidene]methyl]-2-furyl]benzoic acid

SMILES c1cc(cc(c1)C(=O)O)c2ccc(o2)C=C3C(=O)NN(C3=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)N1NC(=O)/C(=C/c2ccc(o2)c2cccc(c2)C(=O)O)/C1=O

InChI 1/C21H13FN2O5/c22-14-4-6-15(7-5-14)24-20(26)17(19(25)23-24)11-16-8-9-18(29-16)12-2-1-3-13(10-12)21(27)28/h1-11H,(H,23,25)(H,27,28)/f/h23,27H

InChI_3D 1S/C21H13FN2O5/c22-14-4-6-15(7-5-14)24-20(26)17(19(25)23-24)11-16-8-9-18(29-16)12-2-1-3-13(10-12)21(27)28/h1-11H,(H,23,25)(H,27,28)/b17-11-

AuxInfo 1/1/N:1,2,3,6,7,4,5,9,8,10,20,11,12,14,13,16,17,15,18,19,21,29,22,23,24,25,26,28,27/E:(4,5)(6,7)(27,28)/F:1,2,3,6,7,4,5,9,8,10,20,11,12,14,13,16,17,15,18,19,21,29,22,23,24,25,28,26,27/E:(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s8;;s2d10;d3s10;s4d5;s6d7;d8s11;d9;;s17;s17;s16w17;s12;s18;s13s19s22;d18;d19;d21;s15s16;s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s28;/rC:-5.5043,.9825,0;-4.7579,.3169,0;-5.2972,1.9661,0;-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;-3.1701,-1.0379,0;-2.2551,-1.4452,0;-3.5995,1.6087,0;-3.8065,.625,0;-4.3438,2.2842,0;.4993,2.5426,0;.4962,4.553,0;-3.063,-.0437,0;-1.5832,-.7024,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;-4.1378,3.2628,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-3.1873,3.5736,0;-2.0853,.1677,0;-4.8822,3.9304,0;.4947,5.553,0;-5.9793,.8263,0;-4.8609,-.1724,0;-5.6705,2.2988,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-3.6034,-1.2874,0;-2.1517,-1.9344,0;-3.1238,1.7627,0;-.3861,-1.2653,0;1.789,1.1056,0;-4.7792,4.4197,0;

Duplicates CHEMBL5194868

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194868.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194868.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194868.sdf

Formula	C₂₁H₁₃FN₂O₅
MW	392.34
InChIKey	XZPXBJPAHIVVSU-ORVKFNBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
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	2.42
logP	3.6391
PSA	99.85
MR	107.625
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.97674
PM7_Total_Energy_ev	-5066.63885
PM7_Electronic_Energy_ev	-37400.91508
PM7_Dipole_Debye	3.29003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-1.655
PM7_COSMO_Area_square_ang	376.35
PM7_COSMO_Volue_cubic_ang	430.85
PM7_Electron_Affinity_ev	1.655
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	7.053
PM7_Global_Hardness_ev	3.5265
PM7_Global_Softness_ev	0.2835672763363108
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-0.881625
PM7_Electrophilicity_ev	3.8065989295335316
OPENEYE_Name	3-[5-[(~{Z})-[1-(4-fluorophenyl)-3,5-dioxo-pyrazolidin-4-ylidene]methyl]-2-furyl]benzoic acid
SMILES	c1cc(cc(c1)C(=O)O)c2ccc(o2)C=C3C(=O)NN(C3=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)N1NC(=O)/C(=C/c2ccc(o2)c2cccc(c2)C(=O)O)/C1=O
InChI	1/C21H13FN2O5/c22-14-4-6-15(7-5-14)24-20(26)17(19(25)23-24)11-16-8-9-18(29-16)12-2-1-3-13(10-12)21(27)28/h1-11H,(H,23,25)(H,27,28)/f/h23,27H
InChI_3D	1S/C21H13FN2O5/c22-14-4-6-15(7-5-14)24-20(26)17(19(25)23-24)11-16-8-9-18(29-16)12-2-1-3-13(10-12)21(27)28/h1-11H,(H,23,25)(H,27,28)/b17-11-
AuxInfo	1/1/N:1,2,3,6,7,4,5,9,8,10,20,11,12,14,13,16,17,15,18,19,21,29,22,23,24,25,26,28,27/E:(4,5)(6,7)(27,28)/F:1,2,3,6,7,4,5,9,8,10,20,11,12,14,13,16,17,15,18,19,21,29,22,23,24,25,28,26,27/E:(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s8;;s2d10;d3s10;s4d5;s6d7;d8s11;d9;;s17;s17;s16w17;s12;s18;s13s19s22;d18;d19;d21;s15s16;s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s28;/rC:-5.5043,.9825,0;-4.7579,.3169,0;-5.2972,1.9661,0;-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;-3.1701,-1.0379,0;-2.2551,-1.4452,0;-3.5995,1.6087,0;-3.8065,.625,0;-4.3438,2.2842,0;.4993,2.5426,0;.4962,4.553,0;-3.063,-.0437,0;-1.5832,-.7024,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;-4.1378,3.2628,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-3.1873,3.5736,0;-2.0853,.1677,0;-4.8822,3.9304,0;.4947,5.553,0;-5.9793,.8263,0;-4.8609,-.1724,0;-5.6705,2.2988,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-3.6034,-1.2874,0;-2.1517,-1.9344,0;-3.1238,1.7627,0;-.3861,-1.2653,0;1.789,1.1056,0;-4.7792,4.4197,0;
Duplicates	CHEMBL5194868
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194868.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194868.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194868.sdf