CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103135 (3235)

Formula C₁₇H₂₀F₃NO₃

MW 343.35

InChIKey IYFOKBBUIATCOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.2288

PSA 49.77

MR 85.3408

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.12385

PM7_Total_Energy_ev -4828.69144

PM7_Electronic_Energy_ev -35263.67109

PM7_Dipole_Debye 3.87391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 323.18

PM7_COSMO_Volue_cubic_ang 388.53

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 8.939

PM7_Global_Hardness_ev 4.4695

PM7_Global_Softness_ev 0.22373867322966776

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -1.117375

PM7_Electrophilicity_ev 2.9710887403512696

OPENEYE_Name 1-[(3~{S},4~{R})-3-hydroxy-2,2-dimethyl-6-(trifluoromethyl)chroman-4-yl]piperidin-2-one

SMILES c1cc2c(cc1C(F)(F)F)C(C(C(O2)(C)C)O)N3C(=O)CCCC3

Canonical_SMILES O=C1CCCCN1[C@@H]1c2cc(ccc2OC([C@H]1O)(C)C)C(F)(F)F

InChI 1/C17H20F3NO3/c1-16(2)15(23)14(21-8-4-3-5-13(21)22)11-9-10(17(18,19)20)6-7-12(11)24-16/h6-7,9,14-15,23H,3-5,8H2,1-2H3

InChI_3D 1S/C17H20F3NO3/c1-16(2)15(23)14(21-8-4-3-5-13(21)22)11-9-10(17(18,19)20)6-7-12(11)24-16/h6-7,9,14-15,23H,3-5,8H2,1-2H3/t14-,15+/m1/s1

AuxInfo 1/0/N:15,16,9,10,8,1,2,11,3,5,4,6,7,12,13,14,17,22,23,24,18,19,21,20/E:(1,2)(18,19,20)/rA:44cCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s8;s9;s10;s4;s12;s13;s14;s14;s5;s7s11s12;d7;s6s14;s13;s17;s17;s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s21;/rC:-1.0328,5.8359,0;-.0408,5.6704,0;-1.3289,4.1253,0;-.3442,3.9509,0;-1.6768,5.0635,0;.3017,4.7234,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;.9908,2.8348,0;1.6367,3.6074,0;2.5024,4.1079,0;2.7632,2.2682,0;-2.6624,5.2325,0;0,2.0104,0;-1.735,2.0001,0;1.2917,4.5557,0;.3924,1.1903,0;-2.8315,4.2469,0;-2.4933,6.2181,0;-3.648,5.4016,0;-1.2067,6.3047,0;.2793,6.0545,0;-1.6492,3.7414,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4923,2.9231,0;1.4241,2.5852,0;2.2522,4.5408,0;2.7527,3.675,0;2.9353,4.3581,0;3.1458,2.5901,0;2.3805,1.9464,0;3.085,1.8856,0;-.1,1.1035,0;

Duplicates CHEMBL103135

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103135.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103135.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103135.sdf

Formula	C₁₇H₂₀F₃NO₃
MW	343.35
InChIKey	IYFOKBBUIATCOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.2288
PSA	49.77
MR	85.3408
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.12385
PM7_Total_Energy_ev	-4828.69144
PM7_Electronic_Energy_ev	-35263.67109
PM7_Dipole_Debye	3.87391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	323.18
PM7_COSMO_Volue_cubic_ang	388.53
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	8.939
PM7_Global_Hardness_ev	4.4695
PM7_Global_Softness_ev	0.22373867322966776
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-1.117375
PM7_Electrophilicity_ev	2.9710887403512696
OPENEYE_Name	1-[(3~{S},4~{R})-3-hydroxy-2,2-dimethyl-6-(trifluoromethyl)chroman-4-yl]piperidin-2-one
SMILES	c1cc2c(cc1C(F)(F)F)C(C(C(O2)(C)C)O)N3C(=O)CCCC3
Canonical_SMILES	O=C1CCCCN1[C@@H]1c2cc(ccc2OC([C@H]1O)(C)C)C(F)(F)F
InChI	1/C17H20F3NO3/c1-16(2)15(23)14(21-8-4-3-5-13(21)22)11-9-10(17(18,19)20)6-7-12(11)24-16/h6-7,9,14-15,23H,3-5,8H2,1-2H3
InChI_3D	1S/C17H20F3NO3/c1-16(2)15(23)14(21-8-4-3-5-13(21)22)11-9-10(17(18,19)20)6-7-12(11)24-16/h6-7,9,14-15,23H,3-5,8H2,1-2H3/t14-,15+/m1/s1
AuxInfo	1/0/N:15,16,9,10,8,1,2,11,3,5,4,6,7,12,13,14,17,22,23,24,18,19,21,20/E:(1,2)(18,19,20)/rA:44cCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s8;s9;s10;s4;s12;s13;s14;s14;s5;s7s11s12;d7;s6s14;s13;s17;s17;s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s21;/rC:-1.0328,5.8359,0;-.0408,5.6704,0;-1.3289,4.1253,0;-.3442,3.9509,0;-1.6768,5.0635,0;.3017,4.7234,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;.9908,2.8348,0;1.6367,3.6074,0;2.5024,4.1079,0;2.7632,2.2682,0;-2.6624,5.2325,0;0,2.0104,0;-1.735,2.0001,0;1.2917,4.5557,0;.3924,1.1903,0;-2.8315,4.2469,0;-2.4933,6.2181,0;-3.648,5.4016,0;-1.2067,6.3047,0;.2793,6.0545,0;-1.6492,3.7414,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4923,2.9231,0;1.4241,2.5852,0;2.2522,4.5408,0;2.7527,3.675,0;2.9353,4.3581,0;3.1458,2.5901,0;2.3805,1.9464,0;3.085,1.8856,0;-.1,1.1035,0;
Duplicates	CHEMBL103135
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103135.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103135.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103135.sdf