CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31762_m1_p7 (9756)

Formula C₁₅H₁₉F₃NO

MW 286.32

InChIKey RYZCWZZJFAKYHX-QZXSHNIINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.7721

PSA 21.51

MR 76.1402

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.90163

PM7_Total_Energy_ev -3971.46061

PM7_Electronic_Energy_ev -24690.41122

PM7_Dipole_Debye 21.69189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.927

PM7_LUMO_Energy_ev -3.955

PM7_COSMO_Area_square_ang 306.93

PM7_COSMO_Volue_cubic_ang 340.58

PM7_Electron_Affinity_ev 3.955

PM7_Ionization_Energy_ev 12.927

PM7_Energy_Gap_ev 8.972

PM7_Global_Hardness_ev 4.486

PM7_Global_Softness_ev 0.22291573785109228

PM7_Chemical_Potential_ev -8.441

PM7_Electronigativity_ev 8.441

PM7_Back_Donation_Energy_ev -1.1215

PM7_Electrophilicity_ev 7.941426772180116

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

SMILES c1cc(ccc1C(=O)C(C)C[NH+]2CCCC2)C(F)(F)F

Canonical_SMILES C[C@@H](C(=O)c1ccc(cc1)C(F)(F)F)C[NH+]1CCCC1

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/p+1/fC15H19F3NO/h19H/q+1

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/p+1/t11-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHH/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;s16;/rC:-2.3804,6.0154,0;-.7292,5.4829,0;-2.0719,6.9721,0;-.4206,6.4395,0;-1.7075,5.2757,0;-1.0904,7.189,0;-2.0145,4.3239,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.0854,2.9115,0;-.673,2.8406,0;-1.3437,3.5823,0;-.7835,8.1407,0;.5008,1.5426,0;-2.9922,4.1139,0;-1.7352,8.4477,0;.1683,7.8338,0;-.4765,9.0925,0;-2.8691,5.9097,0;-.3944,5.1115,0;-2.4083,7.342,0;.0685,6.5431,0;.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;-1.7501,2.5407,0;-2.4208,3.2824,0;-2.4563,2.5761,0;-.3021,3.1759,0;-1.0438,2.5052,0;-.9729,3.9176,0;.835,1.9145,0;

Duplicates ChEBI31762_m1_p7;ChEBI176339_p7;ChEBI176340_s0_p7;ChEBI176341

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31762_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31762_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31762_m1_p7.sdf

Formula	C₁₅H₁₉F₃NO
MW	286.32
InChIKey	RYZCWZZJFAKYHX-QZXSHNIINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.7721
PSA	21.51
MR	76.1402
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.90163
PM7_Total_Energy_ev	-3971.46061
PM7_Electronic_Energy_ev	-24690.41122
PM7_Dipole_Debye	21.69189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.927
PM7_LUMO_Energy_ev	-3.955
PM7_COSMO_Area_square_ang	306.93
PM7_COSMO_Volue_cubic_ang	340.58
PM7_Electron_Affinity_ev	3.955
PM7_Ionization_Energy_ev	12.927
PM7_Energy_Gap_ev	8.972
PM7_Global_Hardness_ev	4.486
PM7_Global_Softness_ev	0.22291573785109228
PM7_Chemical_Potential_ev	-8.441
PM7_Electronigativity_ev	8.441
PM7_Back_Donation_Energy_ev	-1.1215
PM7_Electrophilicity_ev	7.941426772180116
OPENEYE_Name	(2~{R})-2-methyl-3-pyrrolidin-1-ium-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILES	c1cc(ccc1C(=O)C(C)C[NH+]2CCCC2)C(F)(F)F
Canonical_SMILES	C[C@@H](C(=O)c1ccc(cc1)C(F)(F)F)C[NH+]1CCCC1
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/p+1/fC15H19F3NO/h19H/q+1
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/p+1/t11-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHH/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;s16;/rC:-2.3804,6.0154,0;-.7292,5.4829,0;-2.0719,6.9721,0;-.4206,6.4395,0;-1.7075,5.2757,0;-1.0904,7.189,0;-2.0145,4.3239,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.0854,2.9115,0;-.673,2.8406,0;-1.3437,3.5823,0;-.7835,8.1407,0;.5008,1.5426,0;-2.9922,4.1139,0;-1.7352,8.4477,0;.1683,7.8338,0;-.4765,9.0925,0;-2.8691,5.9097,0;-.3944,5.1115,0;-2.4083,7.342,0;.0685,6.5431,0;.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;-1.7501,2.5407,0;-2.4208,3.2824,0;-2.4563,2.5761,0;-.3021,3.1759,0;-1.0438,2.5052,0;-.9729,3.9176,0;.835,1.9145,0;
Duplicates	ChEBI31762_m1_p7;ChEBI176339_p7;ChEBI176340_s0_p7;ChEBI176341
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31762_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31762_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31762_m1_p7.sdf