CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109362_p0_t0 (10048)

Formula C₁₄H₁₈FN₃O

MW 263.32

InChIKey YRLSJNKMVJPCPC-KARVIEMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 3.0743

PSA 81.47

MR 72.0998

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.79721

PM7_Total_Energy_ev -3281.99772

PM7_Electronic_Energy_ev -21677.83902

PM7_Dipole_Debye 6.52945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev 0.16

PM7_COSMO_Area_square_ang 292.6

PM7_COSMO_Volue_cubic_ang 327.01

PM7_Electron_Affinity_ev -0.16

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 9.425

PM7_Global_Hardness_ev 4.7125

PM7_Global_Softness_ev 0.21220159151193635

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -1.178125

PM7_Electrophilicity_ev 2.198966180371353

OPENEYE_Name (1~{R},3~{R})-~{N}-(diaminomethylene)-3-(4-fluoro-3-methyl-phenyl)-2,2-dimethyl-cyclopropanecarboxamide

SMILES c1cc(c(cc1C2C(C2(C)C)C(=O)N=C(N)N)C)F

Canonical_SMILES NC(=NC(=O)[C@@H]1[C@H](C1(C)C)c1ccc(c(c1)C)F)N

InChI 1/C14H18FN3O/c1-7-6-8(4-5-9(7)15)10-11(14(10,2)3)12(19)18-13(16)17/h4-6,10-11H,1-3H3,(H4,16,17,18,19)/f/h16-17H2

InChI_3D 1S/C14H18FN3O/c1-7-6-8(4-5-9(7)15)10-11(14(10,2)3)12(19)18-13(16)17/h4-6,10-11H,1-3H3,(H4,16,17,18,19)/t10-,11+/m1/s1

AuxInfo 1/1/N:12,13,14,1,2,3,5,4,6,9,10,7,8,11,19,16,17,15,18/E:(2,3)(16,17)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4;s7s9;s9s10;s5;s11;s11;s7d8;s8;s8;d7;s6;s1;s2;s3;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.5014,-2.0466,0;3.369,-3.5457,0;0,-1,0;.9849,-1.1733,0;.342,-1.9417,0;1.735,2.0001,0;-.524,-2.4417,0;.9853,-2.7073,0;2.5024,-3.0466,0;3.3701,-4.5457,0;4.2345,-3.0448,0;3.3668,-1.5457,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.4924,-1.0866,0;1.1555,-.7033,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.774,-2.0087,0;-.274,-2.8747,0;-.9571,-2.6917,0;.6025,-3.029,0;1.3681,-2.3856,0;1.307,-3.0901,0;3.8034,-4.7952,0;2.9374,-4.7962,0;4.6678,-3.2943,0;4.234,-2.5448,0;

Duplicates CHEMBL109362_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109362_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109362_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109362_p0_t0.sdf

Formula	C₁₄H₁₈FN₃O
MW	263.32
InChIKey	YRLSJNKMVJPCPC-KARVIEMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	3.0743
PSA	81.47
MR	72.0998
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.79721
PM7_Total_Energy_ev	-3281.99772
PM7_Electronic_Energy_ev	-21677.83902
PM7_Dipole_Debye	6.52945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	0.16
PM7_COSMO_Area_square_ang	292.6
PM7_COSMO_Volue_cubic_ang	327.01
PM7_Electron_Affinity_ev	-0.16
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	9.425
PM7_Global_Hardness_ev	4.7125
PM7_Global_Softness_ev	0.21220159151193635
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-1.178125
PM7_Electrophilicity_ev	2.198966180371353
OPENEYE_Name	(1~{R},3~{R})-~{N}-(diaminomethylene)-3-(4-fluoro-3-methyl-phenyl)-2,2-dimethyl-cyclopropanecarboxamide
SMILES	c1cc(c(cc1C2C(C2(C)C)C(=O)N=C(N)N)C)F
Canonical_SMILES	NC(=NC(=O)[C@@H]1[C@H](C1(C)C)c1ccc(c(c1)C)F)N
InChI	1/C14H18FN3O/c1-7-6-8(4-5-9(7)15)10-11(14(10,2)3)12(19)18-13(16)17/h4-6,10-11H,1-3H3,(H4,16,17,18,19)/f/h16-17H2
InChI_3D	1S/C14H18FN3O/c1-7-6-8(4-5-9(7)15)10-11(14(10,2)3)12(19)18-13(16)17/h4-6,10-11H,1-3H3,(H4,16,17,18,19)/t10-,11+/m1/s1
AuxInfo	1/1/N:12,13,14,1,2,3,5,4,6,9,10,7,8,11,19,16,17,15,18/E:(2,3)(16,17)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4;s7s9;s9s10;s5;s11;s11;s7d8;s8;s8;d7;s6;s1;s2;s3;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;2.5014,-2.0466,0;3.369,-3.5457,0;0,-1,0;.9849,-1.1733,0;.342,-1.9417,0;1.735,2.0001,0;-.524,-2.4417,0;.9853,-2.7073,0;2.5024,-3.0466,0;3.3701,-4.5457,0;4.2345,-3.0448,0;3.3668,-1.5457,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.4924,-1.0866,0;1.1555,-.7033,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.774,-2.0087,0;-.274,-2.8747,0;-.9571,-2.6917,0;.6025,-3.029,0;1.3681,-2.3856,0;1.307,-3.0901,0;3.8034,-4.7952,0;2.9374,-4.7962,0;4.6678,-3.2943,0;4.234,-2.5448,0;
Duplicates	CHEMBL109362_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109362_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109362_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109362_p0_t0.sdf