CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194576 (2537195)

Formula C₁₅H₁₈FN₃O₂

MW 291.33

InChIKey AXDRYGAKYMMXDS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.8548

PSA 57.01

MR 76.8365

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.85049

PM7_Total_Energy_ev -3698.51484

PM7_Electronic_Energy_ev -23989.52297

PM7_Dipole_Debye 4.129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 331.64

PM7_COSMO_Volue_cubic_ang 356.53

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 8.935

PM7_Global_Hardness_ev 4.4675

PM7_Global_Softness_ev 0.2238388360380526

PM7_Chemical_Potential_ev -5.3245

PM7_Electronigativity_ev 5.3245

PM7_Back_Donation_Energy_ev -1.116875

PM7_Electrophilicity_ev 3.1729491046446556

OPENEYE_Name 4-fluoro-2-[(1-isopentyltriazol-4-yl)methoxy]benzaldehyde

SMILES c1cc(cc(c1C=O)OCc2cn(nn2)CCC(C)C)F

Canonical_SMILES O=Cc1ccc(cc1OCc1nnn(c1)CCC(C)C)F

InChI 1/C15H18FN3O2/c1-11(2)5-6-19-8-14(17-18-19)10-21-15-7-13(16)4-3-12(15)9-20/h3-4,7-9,11H,5-6,10H2,1-2H3

InChI_3D 1S/C15H18FN3O2/c1-11(2)5-6-19-8-14(17-18-19)10-21-15-7-13(16)4-3-12(15)9-20/h3-4,7-9,11H,5-6,10H2,1-2H3

AuxInfo 1/0/N:10,11,1,2,13,14,3,4,9,12,15,5,7,8,6,21,16,17,18,19,20/E:(1,2)/rA:39nCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4;s5;;;s8;;s13;s10s11s13;s8;d16;s4s14s17;d9;s6s12;s7;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:-3.4505,-3.1684,0;-3.8595,-2.2501,0;-2.2746,-1.5442,0;;-2.4556,-3.2699,0;-1.8656,-2.4625,0;-3.2736,-1.4334,0;.3065,-.9518,0;-2.0488,-4.1834,0;1.8027,3.5923,0;.8012,4.5908,0;-.2823,-1.76,0;.8042,2.5908,0;.8058,1.5908,0;.8027,3.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6364,-4.9925,0;-.8712,-2.5683,0;-3.6804,-.5199,0;-3.7437,-3.5733,0;-4.3569,-2.1994,0;-1.9795,-1.1405,0;-.4756,.1543,0;-1.5515,-4.2356,0;1.8035,3.0923,0;1.8019,4.0923,0;2.3027,3.5931,0;1.3012,4.5916,0;.3012,4.59,0;.8004,5.0908,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;.3027,3.59,0;

Duplicates CHEMBL5194576

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194576.sdf

Formula	C₁₅H₁₈FN₃O₂
MW	291.33
InChIKey	AXDRYGAKYMMXDS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.8548
PSA	57.01
MR	76.8365
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.85049
PM7_Total_Energy_ev	-3698.51484
PM7_Electronic_Energy_ev	-23989.52297
PM7_Dipole_Debye	4.129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	331.64
PM7_COSMO_Volue_cubic_ang	356.53
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	8.935
PM7_Global_Hardness_ev	4.4675
PM7_Global_Softness_ev	0.2238388360380526
PM7_Chemical_Potential_ev	-5.3245
PM7_Electronigativity_ev	5.3245
PM7_Back_Donation_Energy_ev	-1.116875
PM7_Electrophilicity_ev	3.1729491046446556
OPENEYE_Name	4-fluoro-2-[(1-isopentyltriazol-4-yl)methoxy]benzaldehyde
SMILES	c1cc(cc(c1C=O)OCc2cn(nn2)CCC(C)C)F
Canonical_SMILES	O=Cc1ccc(cc1OCc1nnn(c1)CCC(C)C)F
InChI	1/C15H18FN3O2/c1-11(2)5-6-19-8-14(17-18-19)10-21-15-7-13(16)4-3-12(15)9-20/h3-4,7-9,11H,5-6,10H2,1-2H3
InChI_3D	1S/C15H18FN3O2/c1-11(2)5-6-19-8-14(17-18-19)10-21-15-7-13(16)4-3-12(15)9-20/h3-4,7-9,11H,5-6,10H2,1-2H3
AuxInfo	1/0/N:10,11,1,2,13,14,3,4,9,12,15,5,7,8,6,21,16,17,18,19,20/E:(1,2)/rA:39nCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4;s5;;;s8;;s13;s10s11s13;s8;d16;s4s14s17;d9;s6s12;s7;s1;s2;s3;s4;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:-3.4505,-3.1684,0;-3.8595,-2.2501,0;-2.2746,-1.5442,0;;-2.4556,-3.2699,0;-1.8656,-2.4625,0;-3.2736,-1.4334,0;.3065,-.9518,0;-2.0488,-4.1834,0;1.8027,3.5923,0;.8012,4.5908,0;-.2823,-1.76,0;.8042,2.5908,0;.8058,1.5908,0;.8027,3.5908,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6364,-4.9925,0;-.8712,-2.5683,0;-3.6804,-.5199,0;-3.7437,-3.5733,0;-4.3569,-2.1994,0;-1.9795,-1.1405,0;-.4756,.1543,0;-1.5515,-4.2356,0;1.8035,3.0923,0;1.8019,4.0923,0;2.3027,3.5931,0;1.3012,4.5916,0;.3012,4.59,0;.8004,5.0908,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;.3027,3.59,0;
Duplicates	CHEMBL5194576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194576.sdf