CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185081 (2526836)

Formula C₁₈H₁₁F₄N₅O

MW 389.32

InChIKey OPMPANWJHTUALE-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.69188

PSA 82.74

MR 91.9604

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.6588

PM7_Total_Energy_ev -5446.5547

PM7_Electronic_Energy_ev -35620.3843

PM7_Dipole_Debye 10.48219

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -1.847

PM7_COSMO_Area_square_ang 376.73

PM7_COSMO_Volue_cubic_ang 411.74

PM7_Electron_Affinity_ev 1.847

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 7.249

PM7_Global_Hardness_ev 3.6245

PM7_Global_Softness_ev 0.2759001241550559

PM7_Chemical_Potential_ev -5.4715

PM7_Electronigativity_ev 5.4715

PM7_Back_Donation_Energy_ev -0.906125

PM7_Electrophilicity_ev 4.129854083321837

OPENEYE_Name 1-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-(4-fluorophenyl)urea

SMILES C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)NC(=O)Nc3ccc(cc3)F

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)NC(=O)Nc1ccc(cc1)F

InChI 1/C18H11F4N5O/c19-12-2-4-13(5-3-12)24-17(28)25-16-7-8-27(26-16)14-6-1-11(10-23)15(9-14)18(20,21)22/h1-9H,(H2,24,25,26,28)/f/h24-25H

InChI_3D 1S/C18H11F4N5O/c19-12-2-4-13(5-3-12)24-17(28)25-16-7-8-27(26-16)14-6-1-11(10-23)15(9-14)18(20,21)22/h1-9H,(H2,24,25,26,28)

AuxInfo 1/1/N:2,6,7,4,5,3,8,10,9,1,11,15,14,13,12,16,17,18,25,26,27,28,19,22,23,20,21,24/E:(2,3)(4,5)(20,21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOFFFFHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s1s2;s9d11;s3d9;s4d5;s6d7;s8;;s12;t1;d16;s10s13s20;s14s17;s16s17;d17;s15;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;/rC:5.1291,2.1857,0;3.9712,.8996,0;3.0148,.5903,0;-3.4834,-.7473,0;-4.6449,.5416,0;-4.2302,-1.4202,0;-5.3917,-.1313,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;3.4374,2.5504,0;2.2648,1.2595,0;-3.6946,.2302,0;-5.1881,-1.1157,0;-.3065,.9518,0;-2.0006,.591,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.9517,.8996,0;-1.2577,1.2604,0;-1.7922,-.3871,0;-5.9309,-1.7851,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;2.9116,.101,0;-3.0076,-.9009,0;-4.7484,1.0308,0;-4.1246,-1.9089,0;-5.8668,.0244,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-3.0559,1.3886,0;-1.3618,1.7495,0;

Duplicates CHEMBL5185081

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185081.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185081.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185081.sdf

Formula	C₁₈H₁₁F₄N₅O
MW	389.32
InChIKey	OPMPANWJHTUALE-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.69188
PSA	82.74
MR	91.9604
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.6588
PM7_Total_Energy_ev	-5446.5547
PM7_Electronic_Energy_ev	-35620.3843
PM7_Dipole_Debye	10.48219
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-1.847
PM7_COSMO_Area_square_ang	376.73
PM7_COSMO_Volue_cubic_ang	411.74
PM7_Electron_Affinity_ev	1.847
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	7.249
PM7_Global_Hardness_ev	3.6245
PM7_Global_Softness_ev	0.2759001241550559
PM7_Chemical_Potential_ev	-5.4715
PM7_Electronigativity_ev	5.4715
PM7_Back_Donation_Energy_ev	-0.906125
PM7_Electrophilicity_ev	4.129854083321837
OPENEYE_Name	1-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-(4-fluorophenyl)urea
SMILES	C(#N)c1ccc(cc1C(F)(F)F)n2ccc(n2)NC(=O)Nc3ccc(cc3)F
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)n1ccc(n1)NC(=O)Nc1ccc(cc1)F
InChI	1/C18H11F4N5O/c19-12-2-4-13(5-3-12)24-17(28)25-16-7-8-27(26-16)14-6-1-11(10-23)15(9-14)18(20,21)22/h1-9H,(H2,24,25,26,28)/f/h24-25H
InChI_3D	1S/C18H11F4N5O/c19-12-2-4-13(5-3-12)24-17(28)25-16-7-8-27(26-16)14-6-1-11(10-23)15(9-14)18(20,21)22/h1-9H,(H2,24,25,26,28)
AuxInfo	1/1/N:2,6,7,4,5,3,8,10,9,1,11,15,14,13,12,16,17,18,25,26,27,28,19,22,23,20,21,24/E:(2,3)(4,5)(20,21,22)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNNNOFFFFHHHHHHHHHHH/rB:;d2;;;d4;s5;;;d8;s1s2;s9d11;s3d9;s4d5;s6d7;s8;;s12;t1;d16;s10s13s20;s14s17;s16s17;d17;s15;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;/rC:5.1291,2.1857,0;3.9712,.8996,0;3.0148,.5903,0;-3.4834,-.7473,0;-4.6449,.5416,0;-4.2302,-1.4202,0;-5.3917,-.1313,0;;2.4809,2.2411,0;1.0015,0,0;4.1777,1.8781,0;3.4374,2.5504,0;2.2648,1.2595,0;-3.6946,.2302,0;-5.1881,-1.1157,0;-.3065,.9518,0;-2.0006,.591,0;3.6481,3.5279,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;-2.9517,.8996,0;-1.2577,1.2604,0;-1.7922,-.3871,0;-5.9309,-1.7851,0;2.6705,3.7386,0;4.6256,3.3172,0;3.8588,4.5055,0;4.3428,.565,0;2.9116,.101,0;-3.0076,-.9009,0;-4.7484,1.0308,0;-4.1246,-1.9089,0;-5.8668,.0244,0;-.2944,-.4041,0;2.1108,2.5773,0;1.2949,-.4049,0;-3.0559,1.3886,0;-1.3618,1.7495,0;
Duplicates	CHEMBL5185081
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185081.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185081.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185081.sdf