CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110637_p0_t1 (11507)

Formula C₁₆H₂₃FN₃O

MW 292.38

InChIKey BVBBTALDVJAPQI-VKXKBCCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

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 2.65

logP 4.1035

PSA 81.14

MR 82.6765

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.37929

PM7_Total_Energy_ev -3589.10995

PM7_Electronic_Energy_ev -26005.56781

PM7_Dipole_Debye 22.93948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.715

PM7_LUMO_Energy_ev -4.76

PM7_COSMO_Area_square_ang 325.82

PM7_COSMO_Volue_cubic_ang 377.1

PM7_Electron_Affinity_ev 4.76

PM7_Ionization_Energy_ev 11.715

PM7_Energy_Gap_ev 6.955

PM7_Global_Hardness_ev 3.4775

PM7_Global_Softness_ev 0.2875629043853343

PM7_Chemical_Potential_ev -8.2375

PM7_Electronigativity_ev 8.2375

PM7_Back_Donation_Energy_ev -0.869375

PM7_Electrophilicity_ev 9.756492631200576

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

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

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

InChI 1/C16H22FN3O/c1-8(2)10-7-9(5-6-11(10)17)12-13(16(12,3)4)14(21)20-15(18)19/h5-8,12-13H,1-4H3,(H4,18,19,20,21)/p+1/fC16H23FN3O/h20H,18-19H2/q+1

InChI_3D 1S/C16H23FN3O/c1-8(2)10-7-9(5-6-11(10)17)12-13(16(12,3)4)14(21)20-15(18)19/h5-8,12-13H,18-19H2,1-4H3,(H,20,21)/t12-,13+/m1/s1

AuxInfo 1/1/N:14,15,12,13,1,2,3,16,4,5,6,9,10,7,8,11,21,17,19,18,20/E:(1,2)(3,4)(18,19)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4;s7s9;s9s10;s11;s11;;;s5s14s15;s8;s7s8;d8;d7;s6;s1;s2;s3;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s19;s19;/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;-.524,-2.4417,0;.9853,-2.7073,0;1.2376,2.8676,0;2.2324,1.1326,0;1.735,2.0001,0;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;-.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;.8038,2.6189,0;.9888,3.3014,0;1.6713,3.1164,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;2.1687,2.2489,0;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 CHEMBL110637_p0_t1;CHEMBL110637_p7_t0;CHEMBL110637_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110637_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110637_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110637_p0_t1.sdf

Formula	C₁₆H₂₃FN₃O
MW	292.38
InChIKey	BVBBTALDVJAPQI-VKXKBCCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
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	2.65
logP	4.1035
PSA	81.14
MR	82.6765
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.37929
PM7_Total_Energy_ev	-3589.10995
PM7_Electronic_Energy_ev	-26005.56781
PM7_Dipole_Debye	22.93948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.715
PM7_LUMO_Energy_ev	-4.76
PM7_COSMO_Area_square_ang	325.82
PM7_COSMO_Volue_cubic_ang	377.1
PM7_Electron_Affinity_ev	4.76
PM7_Ionization_Energy_ev	11.715
PM7_Energy_Gap_ev	6.955
PM7_Global_Hardness_ev	3.4775
PM7_Global_Softness_ev	0.2875629043853343
PM7_Chemical_Potential_ev	-8.2375
PM7_Electronigativity_ev	8.2375
PM7_Back_Donation_Energy_ev	-0.869375
PM7_Electrophilicity_ev	9.756492631200576
OPENEYE_Name	[amino-[[(1~{R},3~{R})-3-(4-fluoro-3-isopropyl-phenyl)-2,2-dimethyl-cyclopropanecarbonyl]amino]methylene]ammonium
SMILES	c1cc(c(cc1C2C(C2(C)C)C(=O)NC(=[NH2+])N)C(C)C)F
Canonical_SMILES	NC(=[NH2])NC(=O)[C@@H]1[C@H](C1(C)C)c1ccc(c(c1)C(C)C)F
InChI	1/C16H22FN3O/c1-8(2)10-7-9(5-6-11(10)17)12-13(16(12,3)4)14(21)20-15(18)19/h5-8,12-13H,1-4H3,(H4,18,19,20,21)/p+1/fC16H23FN3O/h20H,18-19H2/q+1
InChI_3D	1S/C16H23FN3O/c1-8(2)10-7-9(5-6-11(10)17)12-13(16(12,3)4)14(21)20-15(18)19/h5-8,12-13H,18-19H2,1-4H3,(H,20,21)/t12-,13+/m1/s1
AuxInfo	1/1/N:14,15,12,13,1,2,3,16,4,5,6,9,10,7,8,11,21,17,19,18,20/E:(1,2)(3,4)(18,19)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4;s7s9;s9s10;s11;s11;;;s5s14s15;s8;s7s8;d8;d7;s6;s1;s2;s3;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s19;s19;/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;-.524,-2.4417,0;.9853,-2.7073,0;1.2376,2.8676,0;2.2324,1.1326,0;1.735,2.0001,0;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;-.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;.8038,2.6189,0;.9888,3.3014,0;1.6713,3.1164,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;2.1687,2.2489,0;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	CHEMBL110637_p0_t1;CHEMBL110637_p7_t0;CHEMBL110637_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110637_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110637_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110637_p0_t1.sdf