CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186844 (2528713)

Formula C₁₉H₁₇FN₄O₂

MW 352.37

InChIKey AILFXWXHESIMPD-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.5682

PSA 77

MR 94.0032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.74012

PM7_Total_Energy_ev -4362.37698

PM7_Electronic_Energy_ev -30934.23997

PM7_Dipole_Debye 2.603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -1.782

PM7_COSMO_Area_square_ang 375.24

PM7_COSMO_Volue_cubic_ang 409.72

PM7_Electron_Affinity_ev 1.782

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -5.5035

PM7_Electronigativity_ev 5.5035

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 4.069395707376058

OPENEYE_Name 6-(2-fluoro-4-pyridyl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridazine-3-carboxamide

SMILES c1cc(cc(c1)OC)C(C)NC(=O)c2ccc(nn2)c3ccnc(c3)F

Canonical_SMILES COc1cccc(c1)[C@H](NC(=O)c1ccc(nn1)c1ccnc(c1)F)C

InChI 1/C19H17FN4O2/c1-12(13-4-3-5-15(10-13)26-2)22-19(25)17-7-6-16(23-24-17)14-8-9-21-18(20)11-14/h3-12H,1-2H3,(H,22,25)/f/h22H

InChI_3D 1S/C19H17FN4O2/c1-12(13-4-3-5-15(10-13)26-2)22-19(25)17-7-6-16(23-24-17)14-8-9-21-18(20)11-14/h3-12H,1-2H3,(H,22,25)/t12-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,9,8,7,19,11,10,12,13,14,15,16,26,20,23,21,22,24,25/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;d6;s6d7;s2d8;d3s8;s4s10;s5;s7;s14;;;s11s17;s9d15;d13;d14s21;s16s19;d16;s12s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s23;/rC:4.8333,2.0967,0;4.3358,1.2292,0;5.8385,2.0968,0;;.8674,-.4976,0;-1.7306,.9976,0;-.8675,2.5026,0;5.8386,.3618,0;-2.6026,1.4977,0;-.8675,1.5026,0;4.8334,.3617,0;6.3462,1.2293,0;0,1.0051,0;1.7348,0,0;-1.7394,3.0027,0;2.6001,-.5012,0;3.831,-1.3689,0;7.8462,2.0955,0;4.3322,-.5036,0;-2.6114,2.5028,0;.8674,1.5126,0;1.7348,1.0051,0;3.4668,-.0024,0;2.5988,-1.5012,0;7.3462,1.2294,0;-1.7394,4.0027,0;4.5826,2.5294,0;3.8358,1.2292,0;6.0872,2.5306,0;-.4327,-.2506,0;.8674,-.9976,0;-1.7284,.4976,0;-.4348,2.7532,0;6.0873,-.0719,0;-3.0341,1.2451,0;3.3983,-1.1183,0;4.2637,-1.6195,0;3.5804,-1.8016,0;7.4131,2.3454,0;8.2792,1.8455,0;8.0961,2.5285,0;4.7648,-.7542,0;3.4675,.4976,0;

Duplicates CHEMBL5186844

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186844.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186844.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186844.sdf

Formula	C₁₉H₁₇FN₄O₂
MW	352.37
InChIKey	AILFXWXHESIMPD-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.5682
PSA	77
MR	94.0032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.74012
PM7_Total_Energy_ev	-4362.37698
PM7_Electronic_Energy_ev	-30934.23997
PM7_Dipole_Debye	2.603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-1.782
PM7_COSMO_Area_square_ang	375.24
PM7_COSMO_Volue_cubic_ang	409.72
PM7_Electron_Affinity_ev	1.782
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-5.5035
PM7_Electronigativity_ev	5.5035
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	4.069395707376058
OPENEYE_Name	6-(2-fluoro-4-pyridyl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridazine-3-carboxamide
SMILES	c1cc(cc(c1)OC)C(C)NC(=O)c2ccc(nn2)c3ccnc(c3)F
Canonical_SMILES	COc1cccc(c1)[C@H](NC(=O)c1ccc(nn1)c1ccnc(c1)F)C
InChI	1/C19H17FN4O2/c1-12(13-4-3-5-15(10-13)26-2)22-19(25)17-7-6-16(23-24-17)14-8-9-21-18(20)11-14/h3-12H,1-2H3,(H,22,25)/f/h22H
InChI_3D	1S/C19H17FN4O2/c1-12(13-4-3-5-15(10-13)26-2)22-19(25)17-7-6-16(23-24-17)14-8-9-21-18(20)11-14/h3-12H,1-2H3,(H,22,25)/t12-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,9,8,7,19,11,10,12,13,14,15,16,26,20,23,21,22,24,25/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;d6;s6d7;s2d8;d3s8;s4s10;s5;s7;s14;;;s11s17;s9d15;d13;d14s21;s16s19;d16;s12s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s23;/rC:4.8333,2.0967,0;4.3358,1.2292,0;5.8385,2.0968,0;;.8674,-.4976,0;-1.7306,.9976,0;-.8675,2.5026,0;5.8386,.3618,0;-2.6026,1.4977,0;-.8675,1.5026,0;4.8334,.3617,0;6.3462,1.2293,0;0,1.0051,0;1.7348,0,0;-1.7394,3.0027,0;2.6001,-.5012,0;3.831,-1.3689,0;7.8462,2.0955,0;4.3322,-.5036,0;-2.6114,2.5028,0;.8674,1.5126,0;1.7348,1.0051,0;3.4668,-.0024,0;2.5988,-1.5012,0;7.3462,1.2294,0;-1.7394,4.0027,0;4.5826,2.5294,0;3.8358,1.2292,0;6.0872,2.5306,0;-.4327,-.2506,0;.8674,-.9976,0;-1.7284,.4976,0;-.4348,2.7532,0;6.0873,-.0719,0;-3.0341,1.2451,0;3.3983,-1.1183,0;4.2637,-1.6195,0;3.5804,-1.8016,0;7.4131,2.3454,0;8.2792,1.8455,0;8.0961,2.5285,0;4.7648,-.7542,0;3.4675,.4976,0;
Duplicates	CHEMBL5186844
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186844.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186844.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186844.sdf