CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109362_p0_t1 (10049)

Formula C₁₄H₁₉FN₃O

MW 264.32

InChIKey YRLSJNKMVJPCPC-QPCWDXCBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.2885

PSA 81.14

MR 73.0625

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.13307

PM7_Total_Energy_ev -3289.24311

PM7_Electronic_Energy_ev -22014.22792

PM7_Dipole_Debye 20.8356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.732

PM7_LUMO_Energy_ev -4.777

PM7_COSMO_Area_square_ang 294.99

PM7_COSMO_Volue_cubic_ang 330.95

PM7_Electron_Affinity_ev 4.777

PM7_Ionization_Energy_ev 11.732

PM7_Energy_Gap_ev 6.955

PM7_Global_Hardness_ev 3.4775

PM7_Global_Softness_ev 0.2875629043853343

PM7_Chemical_Potential_ev -8.2545

PM7_Electronigativity_ev 8.2545

PM7_Back_Donation_Energy_ev -0.869375

PM7_Electrophilicity_ev 9.79680377426312

OPENEYE_Name [amino-[[(1~{R},3~{R})-3-(4-fluoro-3-methyl-phenyl)-2,2-dimethyl-cyclopropanecarbonyl]amino]methylene]ammonium

SMILES c1cc(c(cc1C2C(C2(C)C)C(=O)NC(=[NH2+])N)C)F

Canonical_SMILES NC(=[NH2])NC(=O)[C@@H]1[C@H](C1(C)C)c1ccc(c(c1)C)F

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)/p+1/fC14H19FN3O/h18H,16-17H2/q+1

InChI_3D 1S/C14H19FN3O/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,16-17H2,1-3H3,(H,18,19)/t10-,11+/m1/s1

AuxInfo 1/1/N:12,13,14,1,2,3,5,4,6,9,10,7,8,11,19,15,17,16,18/E:(2,3)(16,17)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4;s7s9;s9s10;s5;s11;s11;s8;s7s8;d8;d7;s6;s1;s2;s3;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;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;4.2334,-2.0448,0;0,-1,0;.9849,-1.1733,0;.342,-1.9417,0;1.735,2.0001,0;-.524,-2.4417,0;.9853,-2.7073,0;5.0989,-1.5438,0;3.3668,-1.5457,0;4.2345,-3.0448,0;2.5024,-3.0466,0;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;5.0984,-1.0438,0;5.5322,-1.7934,0;3.3663,-1.0457,0;4.6678,-3.2943,0;3.8018,-3.2952,0;

Duplicates CHEMBL109362_p0_t1;CHEMBL109362_p7_t0;CHEMBL109362_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109362_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109362_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109362_p0_t1.sdf

Formula	C₁₄H₁₉FN₃O
MW	264.32
InChIKey	YRLSJNKMVJPCPC-QPCWDXCBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.2885
PSA	81.14
MR	73.0625
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.13307
PM7_Total_Energy_ev	-3289.24311
PM7_Electronic_Energy_ev	-22014.22792
PM7_Dipole_Debye	20.8356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.732
PM7_LUMO_Energy_ev	-4.777
PM7_COSMO_Area_square_ang	294.99
PM7_COSMO_Volue_cubic_ang	330.95
PM7_Electron_Affinity_ev	4.777
PM7_Ionization_Energy_ev	11.732
PM7_Energy_Gap_ev	6.955
PM7_Global_Hardness_ev	3.4775
PM7_Global_Softness_ev	0.2875629043853343
PM7_Chemical_Potential_ev	-8.2545
PM7_Electronigativity_ev	8.2545
PM7_Back_Donation_Energy_ev	-0.869375
PM7_Electrophilicity_ev	9.79680377426312
OPENEYE_Name	[amino-[[(1~{R},3~{R})-3-(4-fluoro-3-methyl-phenyl)-2,2-dimethyl-cyclopropanecarbonyl]amino]methylene]ammonium
SMILES	c1cc(c(cc1C2C(C2(C)C)C(=O)NC(=[NH2+])N)C)F
Canonical_SMILES	NC(=[NH2])NC(=O)[C@@H]1[C@H](C1(C)C)c1ccc(c(c1)C)F
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)/p+1/fC14H19FN3O/h18H,16-17H2/q+1
InChI_3D	1S/C14H19FN3O/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,16-17H2,1-3H3,(H,18,19)/t10-,11+/m1/s1
AuxInfo	1/1/N:12,13,14,1,2,3,5,4,6,9,10,7,8,11,19,15,17,16,18/E:(2,3)(16,17)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4;s7s9;s9s10;s5;s11;s11;s8;s7s8;d8;d7;s6;s1;s2;s3;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;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;4.2334,-2.0448,0;0,-1,0;.9849,-1.1733,0;.342,-1.9417,0;1.735,2.0001,0;-.524,-2.4417,0;.9853,-2.7073,0;5.0989,-1.5438,0;3.3668,-1.5457,0;4.2345,-3.0448,0;2.5024,-3.0466,0;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;5.0984,-1.0438,0;5.5322,-1.7934,0;3.3663,-1.0457,0;4.6678,-3.2943,0;3.8018,-3.2952,0;
Duplicates	CHEMBL109362_p0_t1;CHEMBL109362_p7_t0;CHEMBL109362_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109362_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109362_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109362_p0_t1.sdf