CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100449 (466)

Formula C₁₆H₁₄FN₅O₂

MW 327.32

InChIKey UWMHBGRYDVPKHJ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 1.33868

PSA 92.3

MR 86.2217

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.9654

PM7_Total_Energy_ev -4138.0839

PM7_Electronic_Energy_ev -27556.78006

PM7_Dipole_Debye 5.20943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -1.723

PM7_COSMO_Area_square_ang 346.42

PM7_COSMO_Volue_cubic_ang 374.08

PM7_Electron_Affinity_ev 1.723

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -5.6845

PM7_Electronigativity_ev 5.6845

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 4.078447589296983

OPENEYE_Name ~{N}-[[(5~{R})-3-[4-(4-cyanopyrazol-1-yl)-3-fluoro-phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide

SMILES C(#N)c1cnn(c1)c2ccc(cc2F)C3=NOC(C3)CNC(=O)C

Canonical_SMILES N#Cc1cnn(c1)c1ccc(cc1F)C1=NO[C@H](C1)CNC(=O)C

InChI 1/C16H14FN5O2/c1-10(23)19-8-13-5-15(21-24-13)12-2-3-16(14(17)4-12)22-9-11(6-18)7-20-22/h2-4,7,9,13H,5,8H2,1H3,(H,19,23)/f/h19H

InChI_3D 1S/C16H14FN5O2/c1-10(23)19-8-13-5-15(21-24-13)12-2-3-16(14(17)4-12)22-9-11(6-18)7-20-22/h2-4,7,9,13H,5,8H2,1H3,(H,19,23)/t13-/m1/s1

AuxInfo 1/1/N:15,2,3,4,13,1,5,16,6,12,7,8,14,10,11,9,24,17,21,18,19,20,22,23/F:m/rA:38cCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHH/rB:;d2;;;;s1s5d6;s2d4;s3;s4d9;s8;;s11;s13;s12;s14;t1;d5;d11;s6s9s18;s12s16;d12;s14s19;s10;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s21;/rC:-.5888,-.8082,0;3.4238,2.5508,0;2.4723,2.243,0;3.9624,.9014,0;-.3065,.9518,0;1.0015,0,0;;4.1699,1.8849,0;2.2648,1.2595,0;3.0088,.5837,0;5.12,2.1968,0;9.4157,4.6918,0;5.4255,3.1506,0;6.4254,3.1522,0;8.7424,5.4312,0;8.1351,3.5256,0;-1.1777,-1.6165,0;.5008,1.5426,0;5.9314,1.6096,0;1.3133,.9518,0;9.1121,3.7391,0;10.3927,4.9053,0;6.7418,2.2031,0;2.8024,-.3948,0;3.527,3.04,0;2.1007,2.5776,0;4.3355,.5685,0;-.7821,1.1061,0;1.2949,-.4049,0;4.9361,3.2529,0;5.4765,3.648,0;6.3714,3.6492,0;9.1121,5.7679,0;8.3727,5.0946,0;8.4058,5.8009,0;8.0284,4.0141,0;8.2418,3.0372,0;9.4487,3.3694,0;

Duplicates CHEMBL100449

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100449.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100449.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100449.sdf

Formula	C₁₆H₁₄FN₅O₂
MW	327.32
InChIKey	UWMHBGRYDVPKHJ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	1.33868
PSA	92.3
MR	86.2217
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.9654
PM7_Total_Energy_ev	-4138.0839
PM7_Electronic_Energy_ev	-27556.78006
PM7_Dipole_Debye	5.20943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-1.723
PM7_COSMO_Area_square_ang	346.42
PM7_COSMO_Volue_cubic_ang	374.08
PM7_Electron_Affinity_ev	1.723
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-5.6845
PM7_Electronigativity_ev	5.6845
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	4.078447589296983
OPENEYE_Name	~{N}-[[(5~{R})-3-[4-(4-cyanopyrazol-1-yl)-3-fluoro-phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide
SMILES	C(#N)c1cnn(c1)c2ccc(cc2F)C3=NOC(C3)CNC(=O)C
Canonical_SMILES	N#Cc1cnn(c1)c1ccc(cc1F)C1=NO[C@H](C1)CNC(=O)C
InChI	1/C16H14FN5O2/c1-10(23)19-8-13-5-15(21-24-13)12-2-3-16(14(17)4-12)22-9-11(6-18)7-20-22/h2-4,7,9,13H,5,8H2,1H3,(H,19,23)/f/h19H
InChI_3D	1S/C16H14FN5O2/c1-10(23)19-8-13-5-15(21-24-13)12-2-3-16(14(17)4-12)22-9-11(6-18)7-20-22/h2-4,7,9,13H,5,8H2,1H3,(H,19,23)/t13-/m1/s1
AuxInfo	1/1/N:15,2,3,4,13,1,5,16,6,12,7,8,14,10,11,9,24,17,21,18,19,20,22,23/F:m/rA:38cCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHH/rB:;d2;;;;s1s5d6;s2d4;s3;s4d9;s8;;s11;s13;s12;s14;t1;d5;d11;s6s9s18;s12s16;d12;s14s19;s10;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s21;/rC:-.5888,-.8082,0;3.4238,2.5508,0;2.4723,2.243,0;3.9624,.9014,0;-.3065,.9518,0;1.0015,0,0;;4.1699,1.8849,0;2.2648,1.2595,0;3.0088,.5837,0;5.12,2.1968,0;9.4157,4.6918,0;5.4255,3.1506,0;6.4254,3.1522,0;8.7424,5.4312,0;8.1351,3.5256,0;-1.1777,-1.6165,0;.5008,1.5426,0;5.9314,1.6096,0;1.3133,.9518,0;9.1121,3.7391,0;10.3927,4.9053,0;6.7418,2.2031,0;2.8024,-.3948,0;3.527,3.04,0;2.1007,2.5776,0;4.3355,.5685,0;-.7821,1.1061,0;1.2949,-.4049,0;4.9361,3.2529,0;5.4765,3.648,0;6.3714,3.6492,0;9.1121,5.7679,0;8.3727,5.0946,0;8.4058,5.8009,0;8.0284,4.0141,0;8.2418,3.0372,0;9.4487,3.3694,0;
Duplicates	CHEMBL100449
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100449.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100449.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100449.sdf