CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31762_m1_p0 (9755)

Formula C₁₅H₁₈F₃NO

MW 285.31

InChIKey RYZCWZZJFAKYHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.5579

PSA 20.31

MR 75.1775

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.92405

PM7_Total_Energy_ev -3964.23847

PM7_Electronic_Energy_ev -24601.51691

PM7_Dipole_Debye 3.07

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -1.325

PM7_COSMO_Area_square_ang 304.67

PM7_COSMO_Volue_cubic_ang 339.46

PM7_Electron_Affinity_ev 1.325

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -5.169

PM7_Electronigativity_ev 5.169

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 3.4753591311134233

OPENEYE_Name (2~{R})-2-methyl-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one

SMILES c1cc(ccc1C(=O)C(C)CN2CCCC2)C(F)(F)F

Canonical_SMILES C[C@@H](C(=O)c1ccc(cc1)C(F)(F)F)CN1CCCC1

InChI 1/C15H18F3NO/c1-11(10-19-8-2-3-9-19)14(20)12-4-6-13(7-5-12)15(16,17)18/h4-7,11H,2-3,8-10H2,1H3

InChI_3D 1S/C15H18F3NO/c1-11(10-19-8-2-3-9-19)14(20)12-4-6-13(7-5-12)15(16,17)18/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:12,8,9,1,2,3,4,10,11,13,14,5,6,7,15,18,19,20,16,17/E:(2,3)(4,5)(6,7)(8,9)(16,17,18)/rA:38cCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;;;s7s12s13;s6;s10s11s13;d7;s15;s15;s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;/rC:1.357,6.0439,0;2.2268,4.5427,0;2.2268,6.5479,0;3.0966,5.0466,0;1.3615,5.0439,0;3.101,6.0518,0;.4962,4.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5023,3.5411,0;.4993,2.5426,0;.4977,3.5426,0;3.9663,6.5531,0;.5008,1.5426,0;-.3706,5.0413,0;3.4649,7.4184,0;4.4676,5.6878,0;4.8315,7.0544,0;.9233,6.2927,0;2.2269,4.0427,0;2.2246,7.0479,0;3.5293,4.796,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.5015,3.0411,0;-.503,4.0411,0;-1.0023,3.5403,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;

Duplicates ChEBI31762_m1_p0;ChEBI176339_p0;ChEBI176340_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31762_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31762_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31762_m1_p0.sdf

Formula	C₁₅H₁₈F₃NO
MW	285.31
InChIKey	RYZCWZZJFAKYHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.5579
PSA	20.31
MR	75.1775
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.92405
PM7_Total_Energy_ev	-3964.23847
PM7_Electronic_Energy_ev	-24601.51691
PM7_Dipole_Debye	3.07
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-1.325
PM7_COSMO_Area_square_ang	304.67
PM7_COSMO_Volue_cubic_ang	339.46
PM7_Electron_Affinity_ev	1.325
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-5.169
PM7_Electronigativity_ev	5.169
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	3.4753591311134233
OPENEYE_Name	(2~{R})-2-methyl-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILES	c1cc(ccc1C(=O)C(C)CN2CCCC2)C(F)(F)F
Canonical_SMILES	C[C@@H](C(=O)c1ccc(cc1)C(F)(F)F)CN1CCCC1
InChI	1/C15H18F3NO/c1-11(10-19-8-2-3-9-19)14(20)12-4-6-13(7-5-12)15(16,17)18/h4-7,11H,2-3,8-10H2,1H3
InChI_3D	1S/C15H18F3NO/c1-11(10-19-8-2-3-9-19)14(20)12-4-6-13(7-5-12)15(16,17)18/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:12,8,9,1,2,3,4,10,11,13,14,5,6,7,15,18,19,20,16,17/E:(2,3)(4,5)(6,7)(8,9)(16,17,18)/rA:38cCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;;;s7s12s13;s6;s10s11s13;d7;s15;s15;s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;/rC:1.357,6.0439,0;2.2268,4.5427,0;2.2268,6.5479,0;3.0966,5.0466,0;1.3615,5.0439,0;3.101,6.0518,0;.4962,4.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5023,3.5411,0;.4993,2.5426,0;.4977,3.5426,0;3.9663,6.5531,0;.5008,1.5426,0;-.3706,5.0413,0;3.4649,7.4184,0;4.4676,5.6878,0;4.8315,7.0544,0;.9233,6.2927,0;2.2269,4.0427,0;2.2246,7.0479,0;3.5293,4.796,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.5015,3.0411,0;-.503,4.0411,0;-1.0023,3.5403,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;
Duplicates	ChEBI31762_m1_p0;ChEBI176339_p0;ChEBI176340_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31762_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31762_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31762_m1_p0.sdf