CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39086_s0_p7_t0 (12646)

Formula C₁₉H₂₀FN₄O₃

MW 371.39

InChIKey IWTHDTIMGKIRDQ-WOYYCKCVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.3874

PSA 118.01

MR 99.0338

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.64037

PM7_Total_Energy_ev -4691.0171

PM7_Electronic_Energy_ev -34978.17415

PM7_Dipole_Debye 22.74351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.894

PM7_LUMO_Energy_ev -4.343

PM7_COSMO_Area_square_ang 388.09

PM7_COSMO_Volue_cubic_ang 428.65

PM7_Electron_Affinity_ev 4.343

PM7_Ionization_Energy_ev 10.894

PM7_Energy_Gap_ev 6.551

PM7_Global_Hardness_ev 3.2755

PM7_Global_Softness_ev 0.3052969012364524

PM7_Chemical_Potential_ev -7.6185

PM7_Electronigativity_ev 7.6185

PM7_Back_Donation_Energy_ev -0.818875

PM7_Electrophilicity_ev 8.859951495954816

OPENEYE_Name [(2~{R})-3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]-2-hydroxy-propyl]ammonium

SMILES c1cc(cc(c1)OCC(C[NH3+])O)C(=O)c2c(n(nc2)c3ccc(cc3)F)N

Canonical_SMILES [NH3+]C[C@H](COc1cccc(c1)C(=O)c1cnn(c1N)c1ccc(cc1)F)O

InChI 1/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2/p+1/fC19H20FN4O3/h21H/q+1

InChI_3D 1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2/p+1/t15-/m1/s1

AuxInfo 1/1/N:1,2,5,6,7,3,4,8,17,15,18,9,12,10,19,11,13,16,14,27,23,22,20,21,25,24,26/E:(4,5)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;;d13;s13;s9s13;;;s17s18;d15;s10s14s20;s14;s17;d16;s19;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s22;s22;s23;s23;s25;s23;s15;/rC:-2.9841,.3213,0;-1.9901,.2111,0;2.4712,2.238,0;3.0051,.5871,0;-3.5771,-.4903,0;3.4277,2.5473,0;3.9615,.8964,0;-2.1763,-1.514,0;-1.5832,-.7024,0;2.2648,1.2595,0;-3.1763,-1.4121,0;4.1777,1.8781,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;-6.749,-1.8976,0;-4.7605,-2.1122,0;-5.7548,-2.0049,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;-7.7432,-1.7904,0;-.1833,-1.7223,0;-5.862,-2.9991,0;-3.7663,-2.2195,0;5.1291,2.1857,0;-3.1855,.7789,0;-1.6951,.6148,0;2.0996,2.5725,0;2.8997,.0984,0;-4.0741,-.4352,0;3.5309,3.0365,0;4.3316,.5602,0;-1.9729,-1.9707,0;-6.6953,-1.4005,0;-6.8026,-2.3947,0;-4.8142,-2.6093,0;-4.7069,-1.6151,0;-5.7011,-1.5078,0;2.0856,-.7581,0;1.3844,-1.2663,0;-7.6896,-1.2932,0;-7.7969,-2.2875,0;-6.3194,-3.2012,0;-8.2403,-1.7367,0;-.7821,1.1061,0;

Duplicates ChEBI39086_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39086_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39086_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39086_s0_p7_t0.sdf

Formula	C₁₉H₂₀FN₄O₃
MW	371.39
InChIKey	IWTHDTIMGKIRDQ-WOYYCKCVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.3874
PSA	118.01
MR	99.0338
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.64037
PM7_Total_Energy_ev	-4691.0171
PM7_Electronic_Energy_ev	-34978.17415
PM7_Dipole_Debye	22.74351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.894
PM7_LUMO_Energy_ev	-4.343
PM7_COSMO_Area_square_ang	388.09
PM7_COSMO_Volue_cubic_ang	428.65
PM7_Electron_Affinity_ev	4.343
PM7_Ionization_Energy_ev	10.894
PM7_Energy_Gap_ev	6.551
PM7_Global_Hardness_ev	3.2755
PM7_Global_Softness_ev	0.3052969012364524
PM7_Chemical_Potential_ev	-7.6185
PM7_Electronigativity_ev	7.6185
PM7_Back_Donation_Energy_ev	-0.818875
PM7_Electrophilicity_ev	8.859951495954816
OPENEYE_Name	[(2~{R})-3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]-2-hydroxy-propyl]ammonium
SMILES	c1cc(cc(c1)OCC(C[NH3+])O)C(=O)c2c(n(nc2)c3ccc(cc3)F)N
Canonical_SMILES	[NH3+]C[C@H](COc1cccc(c1)C(=O)c1cnn(c1N)c1ccc(cc1)F)O
InChI	1/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2/p+1/fC19H20FN4O3/h21H/q+1
InChI_3D	1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2/p+1/t15-/m1/s1
AuxInfo	1/1/N:1,2,5,6,7,3,4,8,17,15,18,9,12,10,19,11,13,16,14,27,23,22,20,21,25,24,26/E:(4,5)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;;d13;s13;s9s13;;;s17s18;d15;s10s14s20;s14;s17;d16;s19;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s22;s22;s23;s23;s25;s23;s15;/rC:-2.9841,.3213,0;-1.9901,.2111,0;2.4712,2.238,0;3.0051,.5871,0;-3.5771,-.4903,0;3.4277,2.5473,0;3.9615,.8964,0;-2.1763,-1.514,0;-1.5832,-.7024,0;2.2648,1.2595,0;-3.1763,-1.4121,0;4.1777,1.8781,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;-6.749,-1.8976,0;-4.7605,-2.1122,0;-5.7548,-2.0049,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;-7.7432,-1.7904,0;-.1833,-1.7223,0;-5.862,-2.9991,0;-3.7663,-2.2195,0;5.1291,2.1857,0;-3.1855,.7789,0;-1.6951,.6148,0;2.0996,2.5725,0;2.8997,.0984,0;-4.0741,-.4352,0;3.5309,3.0365,0;4.3316,.5602,0;-1.9729,-1.9707,0;-6.6953,-1.4005,0;-6.8026,-2.3947,0;-4.8142,-2.6093,0;-4.7069,-1.6151,0;-5.7011,-1.5078,0;2.0856,-.7581,0;1.3844,-1.2663,0;-7.6896,-1.2932,0;-7.7969,-2.2875,0;-6.3194,-3.2012,0;-8.2403,-1.7367,0;-.7821,1.1061,0;
Duplicates	ChEBI39086_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39086_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39086_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39086_s0_p7_t0.sdf