CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08424 (8025)

Formula C₁₉H₁₈FN₃O₄

MW 371.37

InChIKey IJDQETGUEUJVTB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.1378

PSA 110.6

MR 96.2305

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.25702

PM7_Total_Energy_ev -4780.06857

PM7_Electronic_Energy_ev -34469.91169

PM7_Dipole_Debye 4.56614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 382.59

PM7_COSMO_Volue_cubic_ang 420.84

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 3.009956479217604

OPENEYE_Name [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[(2~{S})-2,3-dihydroxypropoxy]phenyl]methanone

SMILES c1cc(cc(c1)OCC(CO)O)C(=O)c2cnn(c2N)c3ccc(cc3)F

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

InChI 1/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2

InChI_3D 1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1

AuxInfo 1/0/N:1,2,5,6,7,3,4,8,9,17,18,10,14,12,19,13,11,16,15,27,22,20,21,24,25,23,26/E:(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2d8;s9;s3d4;d5s8;s6d7;d11;s10s11;;;s17s18;d9;s12s15s20;s15;d16;s17;s19;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s22;s22;s24;s25;/rC:-3.1681,-1.4083,0;-2.1733,-1.5098,0;2.4712,2.238,0;3.0051,.5871,0;-3.5771,-.4901,0;3.4277,2.5473,0;3.9615,.8964,0;-1.9922,.2158,0;-.3065,.9518,0;-1.5832,-.7024,0;;2.2648,1.2595,0;-2.9912,.3267,0;4.1777,1.8781,0;1.0015,0,0;-.5888,-.8082,0;-6.3817,1.5533,0;-4.3926,1.3445,0;-5.3872,1.4489,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;-.1833,-1.7223,0;-7.3762,1.6577,0;-5.2828,2.4435,0;-3.3981,1.2401,0;5.1292,2.1857,0;-3.4614,-1.8133,0;-1.9698,-1.9666,0;2.0997,2.5725,0;2.8997,.0984,0;-4.0745,-.4394,0;3.5309,3.0365,0;4.3316,.5602,0;-1.6972,.6195,0;-.7821,1.1061,0;-6.4339,1.056,0;-6.3295,2.0506,0;-4.3404,1.8418,0;-4.4448,.8473,0;-5.4394,.9517,0;2.0856,-.7581,0;1.3844,-1.2663,0;-7.6701,1.2532,0;-5.6873,2.7373,0;

Duplicates DB08424

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08424.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08424.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08424.sdf

Formula	C₁₉H₁₈FN₃O₄
MW	371.37
InChIKey	IJDQETGUEUJVTB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.1378
PSA	110.6
MR	96.2305
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.25702
PM7_Total_Energy_ev	-4780.06857
PM7_Electronic_Energy_ev	-34469.91169
PM7_Dipole_Debye	4.56614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	382.59
PM7_COSMO_Volue_cubic_ang	420.84
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	3.009956479217604
OPENEYE_Name	[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[(2~{S})-2,3-dihydroxypropoxy]phenyl]methanone
SMILES	c1cc(cc(c1)OCC(CO)O)C(=O)c2cnn(c2N)c3ccc(cc3)F
Canonical_SMILES	OC[C@@H](COc1cccc(c1)C(=O)c1cnn(c1N)c1ccc(cc1)F)O
InChI	1/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2
InChI_3D	1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1
AuxInfo	1/0/N:1,2,5,6,7,3,4,8,9,17,18,10,14,12,19,13,11,16,15,27,22,20,21,24,25,23,26/E:(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2d8;s9;s3d4;d5s8;s6d7;d11;s10s11;;;s17s18;d9;s12s15s20;s15;d16;s17;s19;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s22;s22;s24;s25;/rC:-3.1681,-1.4083,0;-2.1733,-1.5098,0;2.4712,2.238,0;3.0051,.5871,0;-3.5771,-.4901,0;3.4277,2.5473,0;3.9615,.8964,0;-1.9922,.2158,0;-.3065,.9518,0;-1.5832,-.7024,0;;2.2648,1.2595,0;-2.9912,.3267,0;4.1777,1.8781,0;1.0015,0,0;-.5888,-.8082,0;-6.3817,1.5533,0;-4.3926,1.3445,0;-5.3872,1.4489,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;-.1833,-1.7223,0;-7.3762,1.6577,0;-5.2828,2.4435,0;-3.3981,1.2401,0;5.1292,2.1857,0;-3.4614,-1.8133,0;-1.9698,-1.9666,0;2.0997,2.5725,0;2.8997,.0984,0;-4.0745,-.4394,0;3.5309,3.0365,0;4.3316,.5602,0;-1.6972,.6195,0;-.7821,1.1061,0;-6.4339,1.056,0;-6.3295,2.0506,0;-4.3404,1.8418,0;-4.4448,.8473,0;-5.4394,.9517,0;2.0856,-.7581,0;1.3844,-1.2663,0;-7.6701,1.2532,0;-5.6873,2.7373,0;
Duplicates	DB08424
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08424.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08424.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08424.sdf