CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194186 (2536769)

Formula C₁₉H₁₇FN₄O₂

MW 352.37

InChIKey WXLDNUYTWSCBFW-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.1583

PSA 69.04

MR 93.9917

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.14239

PM7_Total_Energy_ev -4361.48513

PM7_Electronic_Energy_ev -31971.03796

PM7_Dipole_Debye 1.13497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 366.08

PM7_COSMO_Volue_cubic_ang 405.53

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -4.8595

PM7_Electronigativity_ev 4.8595

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 2.917200772081532

OPENEYE_Name 1-(2-fluorophenyl)-~{N}-[1-(2-methoxy-4-pyridyl)pyrazol-3-yl]cyclopropanecarboxamide

SMILES c1ccc(c(c1)C2(CC2)C(=O)Nc3ccn(n3)c4ccnc(c4)OC)F

Canonical_SMILES COc1nccc(c1)n1ccc(n1)NC(=O)C1(CC1)c1ccccc1F

InChI 1/C19H17FN4O2/c1-26-17-12-13(6-10-21-17)24-11-7-16(23-24)22-18(25)19(8-9-19)14-4-2-3-5-15(14)20/h2-7,10-12H,8-9H2,1H3,(H,22,23,25)/f/h22H

InChI_3D 1S/C19H17FN4O2/c1-26-17-12-13(6-10-21-17)24-11-7-16(23-24)22-18(25)19(8-9-19)14-4-2-3-5-15(14)20/h2-7,10-12H,8-9H2,1H3,(H,22,23,25)

AuxInfo 1/1/N:19,1,2,3,4,5,6,16,17,8,9,7,11,10,12,13,14,15,18,26,20,23,21,22,24,25/E:(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;d3;s5d7;d4s10;s6;s7;;;s16;s10s15s16s17;;s8d14;d13;s9s11s21;s13s15;d15;s14s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s19;s19;s19;s23;/rC:1.1845,-7.4107,0;.9155,-8.3739,0;.489,-6.6922,0;-.0588,-8.621,0;-.8675,.4975,0;.5015,-2.5424,0;.8675,.4975,0;-.8675,1.5027,0;.8097,-1.5895,0;-.4853,-6.9393,0;;-.7642,-7.905,0;-.4984,-2.5412,0;.8675,1.5027,0;-.6763,-4.2641,0;-2.5328,-6.2423,0;-2.604,-5.2448,0;-1.7024,-5.6818,0;2.3886,3.3732,0;0,2.0104,0;-.8121,-1.5913,0;0,-1,0;-1.0847,-3.3513,0;.3184,-4.3668,0;2.3856,2.3732,0;-1.7335,-8.1508,0;1.6692,-7.2878,0;1.2648,-8.7317,0;.6256,-6.2112,0;-.1933,-9.1026,0;-1.3001,.2469,0;.7955,-2.9469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2852,-1.4349,0;-3.0178,-6.3638,0;-2.3291,-6.6989,0;-2.4672,-4.7639,0;-3.1013,-5.1935,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.5821,-3.2999,0;

Duplicates CHEMBL5194186

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194186.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194186.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194186.sdf

Formula	C₁₉H₁₇FN₄O₂
MW	352.37
InChIKey	WXLDNUYTWSCBFW-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.1583
PSA	69.04
MR	93.9917
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.14239
PM7_Total_Energy_ev	-4361.48513
PM7_Electronic_Energy_ev	-31971.03796
PM7_Dipole_Debye	1.13497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	366.08
PM7_COSMO_Volue_cubic_ang	405.53
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-4.8595
PM7_Electronigativity_ev	4.8595
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	2.917200772081532
OPENEYE_Name	1-(2-fluorophenyl)-~{N}-[1-(2-methoxy-4-pyridyl)pyrazol-3-yl]cyclopropanecarboxamide
SMILES	c1ccc(c(c1)C2(CC2)C(=O)Nc3ccn(n3)c4ccnc(c4)OC)F
Canonical_SMILES	COc1nccc(c1)n1ccc(n1)NC(=O)C1(CC1)c1ccccc1F
InChI	1/C19H17FN4O2/c1-26-17-12-13(6-10-21-17)24-11-7-16(23-24)22-18(25)19(8-9-19)14-4-2-3-5-15(14)20/h2-7,10-12H,8-9H2,1H3,(H,22,23,25)/f/h22H
InChI_3D	1S/C19H17FN4O2/c1-26-17-12-13(6-10-21-17)24-11-7-16(23-24)22-18(25)19(8-9-19)14-4-2-3-5-15(14)20/h2-7,10-12H,8-9H2,1H3,(H,22,23,25)
AuxInfo	1/1/N:19,1,2,3,4,5,6,16,17,8,9,7,11,10,12,13,14,15,18,26,20,23,21,22,24,25/E:(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;d3;s5d7;d4s10;s6;s7;;;s16;s10s15s16s17;;s8d14;d13;s9s11s21;s13s15;d15;s14s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s19;s19;s19;s23;/rC:1.1845,-7.4107,0;.9155,-8.3739,0;.489,-6.6922,0;-.0588,-8.621,0;-.8675,.4975,0;.5015,-2.5424,0;.8675,.4975,0;-.8675,1.5027,0;.8097,-1.5895,0;-.4853,-6.9393,0;;-.7642,-7.905,0;-.4984,-2.5412,0;.8675,1.5027,0;-.6763,-4.2641,0;-2.5328,-6.2423,0;-2.604,-5.2448,0;-1.7024,-5.6818,0;2.3886,3.3732,0;0,2.0104,0;-.8121,-1.5913,0;0,-1,0;-1.0847,-3.3513,0;.3184,-4.3668,0;2.3856,2.3732,0;-1.7335,-8.1508,0;1.6692,-7.2878,0;1.2648,-8.7317,0;.6256,-6.2112,0;-.1933,-9.1026,0;-1.3001,.2469,0;.7955,-2.9469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2852,-1.4349,0;-3.0178,-6.3638,0;-2.3291,-6.6989,0;-2.4672,-4.7639,0;-3.1013,-5.1935,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.5821,-3.2999,0;
Duplicates	CHEMBL5194186
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194186.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194186.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194186.sdf