CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189883 (2532025)

Formula C₁₈H₂₀FN₃O₂

MW 329.37

InChIKey RHQJVVOHXDUDLI-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 3.8375

PSA 63.25

MR 92.3319

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.93131

PM7_Total_Energy_ev -4094.78606

PM7_Electronic_Energy_ev -29215.10117

PM7_Dipole_Debye 2.65161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 373.73

PM7_COSMO_Volue_cubic_ang 395.41

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 2.876220277920741

OPENEYE_Name 4-(2-fluoroanilino)-~{N}-(2-methoxyethyl)-5-[(~{E})-prop-1-enyl]pyridine-2-carboxamide

SMILES c1ccc(c(c1)Nc2cc(ncc2C=CC)C(=O)NCCOC)F

Canonical_SMILES COCCNC(=O)c1ncc(c(c1)Nc1ccccc1F)/C=C/C

InChI 1/C18H20FN3O2/c1-3-6-13-12-21-17(18(23)20-9-10-24-2)11-16(13)22-15-8-5-4-7-14(15)19/h3-8,11-12H,9-10H2,1-2H3,(H,20,23)(H,21,22)/f/h20,22H

InChI_3D 1S/C18H20FN3O2/c1-3-6-13-12-21-17(18(23)20-9-10-24-2)11-16(13)22-15-8-5-4-7-14(15)19/h3-8,11-12H,9-10H2,1-2H3,(H,20,23)(H,21,22)/b6-3+

AuxInfo 1/1/N:15,16,13,2,1,12,4,3,17,18,5,6,7,10,8,9,11,14,24,21,19,20,22,23/F:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d3;d5s7;d4s8;s5;s7;w12;s11;s13;;;s17;s6d11;s8s9;s14s17;d14;s16s18;s10;s1;s2;s3;s4;s5;s6;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;/rC:-3.2507,-1.8698,0;-3.2565,-2.8698,0;-2.3846,-1.3698,0;-2.3875,-3.375,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-1.5155,-1.875,0;;-1.5126,-2.8801,0;-.8675,1.5027,0;2.3818,-.3797,0;3.2485,.119,0;-1.735,2.0001,0;3.25,1.119,0;-6.0695,3.4874,0;-3.467,1.995,0;-4.3345,2.4925,0;0,2.0104,0;0,-1,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-5.202,2.9899,0;-.648,-3.3827,0;-3.6829,-1.6185,0;-3.6906,-3.1179,0;-2.3838,-.8698,0;-2.3904,-3.875,0;-1.3001,.2469,0;1.3012,1.7514,0;2.381,-.8797,0;3.6812,-.1316,0;3.75,1.1183,0;3.2507,1.619,0;2.75,1.1198,0;-6.3183,3.0536,0;-5.8208,3.9211,0;-6.5033,3.7361,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-4.5833,2.0587,0;-4.0858,2.9262,0;.433,-1.25,0;-2.5981,.9976,0;

Duplicates CHEMBL5189883

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189883.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189883.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189883.sdf

Formula	C₁₈H₂₀FN₃O₂
MW	329.37
InChIKey	RHQJVVOHXDUDLI-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	3.8375
PSA	63.25
MR	92.3319
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.93131
PM7_Total_Energy_ev	-4094.78606
PM7_Electronic_Energy_ev	-29215.10117
PM7_Dipole_Debye	2.65161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	373.73
PM7_COSMO_Volue_cubic_ang	395.41
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	2.876220277920741
OPENEYE_Name	4-(2-fluoroanilino)-~{N}-(2-methoxyethyl)-5-[(~{E})-prop-1-enyl]pyridine-2-carboxamide
SMILES	c1ccc(c(c1)Nc2cc(ncc2C=CC)C(=O)NCCOC)F
Canonical_SMILES	COCCNC(=O)c1ncc(c(c1)Nc1ccccc1F)/C=C/C
InChI	1/C18H20FN3O2/c1-3-6-13-12-21-17(18(23)20-9-10-24-2)11-16(13)22-15-8-5-4-7-14(15)19/h3-8,11-12H,9-10H2,1-2H3,(H,20,23)(H,21,22)/f/h20,22H
InChI_3D	1S/C18H20FN3O2/c1-3-6-13-12-21-17(18(23)20-9-10-24-2)11-16(13)22-15-8-5-4-7-14(15)19/h3-8,11-12H,9-10H2,1-2H3,(H,20,23)(H,21,22)/b6-3+
AuxInfo	1/1/N:15,16,13,2,1,12,4,3,17,18,5,6,7,10,8,9,11,14,24,21,19,20,22,23/F:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d3;d5s7;d4s8;s5;s7;w12;s11;s13;;;s17;s6d11;s8s9;s14s17;d14;s16s18;s10;s1;s2;s3;s4;s5;s6;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s21;/rC:-3.2507,-1.8698,0;-3.2565,-2.8698,0;-2.3846,-1.3698,0;-2.3875,-3.375,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-1.5155,-1.875,0;;-1.5126,-2.8801,0;-.8675,1.5027,0;2.3818,-.3797,0;3.2485,.119,0;-1.735,2.0001,0;3.25,1.119,0;-6.0695,3.4874,0;-3.467,1.995,0;-4.3345,2.4925,0;0,2.0104,0;0,-1,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-5.202,2.9899,0;-.648,-3.3827,0;-3.6829,-1.6185,0;-3.6906,-3.1179,0;-2.3838,-.8698,0;-2.3904,-3.875,0;-1.3001,.2469,0;1.3012,1.7514,0;2.381,-.8797,0;3.6812,-.1316,0;3.75,1.1183,0;3.2507,1.619,0;2.75,1.1198,0;-6.3183,3.0536,0;-5.8208,3.9211,0;-6.5033,3.7361,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-4.5833,2.0587,0;-4.0858,2.9262,0;.433,-1.25,0;-2.5981,.9976,0;
Duplicates	CHEMBL5189883
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189883.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189883.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189883.sdf