CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110637_p0_t0 (11506)

Formula C₁₆H₂₂FN₃O

MW 291.37

InChIKey BVBBTALDVJAPQI-SHHGZXMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

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 1.82

logP 3.8893

PSA 81.47

MR 81.7138

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.24775

PM7_Total_Energy_ev -3581.85176

PM7_Electronic_Energy_ev -25650.28479

PM7_Dipole_Debye 6.57304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev 0.186

PM7_COSMO_Area_square_ang 323.12

PM7_COSMO_Volue_cubic_ang 372.99

PM7_Electron_Affinity_ev -0.186

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 9.449

PM7_Global_Hardness_ev 4.7245

PM7_Global_Softness_ev 0.21166260979997883

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -1.181125

PM7_Electrophilicity_ev 2.17991133982432

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

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

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

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)/f/h18-19H2

InChI_3D 1S/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)/t12-,13+/m1/s1

AuxInfo 1/1/N:14,15,12,13,1,2,3,16,4,5,6,9,10,7,8,11,21,18,19,17,20/E:(1,2)(3,4)(18,19)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4;s7s9;s9s10;s11;s11;;;s5s14s15;s7d8;s8;s8;d7;s6;s1;s2;s3;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;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;3.369,-3.5457,0;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;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;-.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;3.8034,-4.7952,0;2.9374,-4.7962,0;4.6678,-3.2943,0;4.234,-2.5448,0;

Duplicates CHEMBL110637_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110637_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110637_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110637_p0_t0.sdf

Formula	C₁₆H₂₂FN₃O
MW	291.37
InChIKey	BVBBTALDVJAPQI-SHHGZXMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
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	1.82
logP	3.8893
PSA	81.47
MR	81.7138
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.24775
PM7_Total_Energy_ev	-3581.85176
PM7_Electronic_Energy_ev	-25650.28479
PM7_Dipole_Debye	6.57304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	0.186
PM7_COSMO_Area_square_ang	323.12
PM7_COSMO_Volue_cubic_ang	372.99
PM7_Electron_Affinity_ev	-0.186
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	9.449
PM7_Global_Hardness_ev	4.7245
PM7_Global_Softness_ev	0.21166260979997883
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-1.181125
PM7_Electrophilicity_ev	2.17991133982432
OPENEYE_Name	(1~{R},3~{R})-~{N}-(diaminomethylene)-3-(4-fluoro-3-isopropyl-phenyl)-2,2-dimethyl-cyclopropanecarboxamide
SMILES	c1cc(c(cc1C2C(C2(C)C)C(=O)N=C(N)N)C(C)C)F
Canonical_SMILES	NC(=NC(=O)[C@@H]1[C@H](C1(C)C)c1ccc(c(c1)C(C)C)F)N
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)/f/h18-19H2
InChI_3D	1S/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)/t12-,13+/m1/s1
AuxInfo	1/1/N:14,15,12,13,1,2,3,16,4,5,6,9,10,7,8,11,21,18,19,17,20/E:(1,2)(3,4)(18,19)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4;s7s9;s9s10;s11;s11;;;s5s14s15;s7d8;s8;s8;d7;s6;s1;s2;s3;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;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;3.369,-3.5457,0;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;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;-.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;3.8034,-4.7952,0;2.9374,-4.7962,0;4.6678,-3.2943,0;4.234,-2.5448,0;
Duplicates	CHEMBL110637_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110637_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110637_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110637_p0_t0.sdf