CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111347_s0_p0 (12347)

Formula C₂₂H₃₀F₃NO

MW 381.48

InChIKey SRTQOYUOPOJCLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 5.2856

PSA 23.47

MR 105.222

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.44966

PM7_Total_Energy_ev -4987.13858

PM7_Electronic_Energy_ev -39241.11644

PM7_Dipole_Debye 3.4901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 388.87

PM7_COSMO_Volue_cubic_ang 463.58

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 2.8094557135569445

OPENEYE_Name 1-[(2~{S},4~{a}~{S},8~{a}~{R})-decalin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

SMILES c1cc(cc(c1)C(F)(F)F)C2(CCN(CC2)C3CCC4CCCCC4C3)O

Canonical_SMILES O[C@@]1(CCN(CC1)[C@H]1CC[C@H]2[C@@H](C1)CCCC2)c1cccc(c1)C(F)(F)F

InChI 1/C22H30F3NO/c23-22(24,25)19-7-3-6-18(15-19)21(27)10-12-26(13-11-21)20-9-8-16-4-1-2-5-17(16)14-20/h3,6-7,15-17,20,27H,1-2,4-5,8-14H2

InChI_3D 1S/C22H30F3NO/c23-22(24,25)19-7-3-6-18(15-19)21(27)10-12-26(13-11-21)20-9-8-16-4-1-2-5-17(16)14-20/h3,6-7,15-17,20,27H,1-2,4-5,8-14H2/t16-,17+,20-/m0/s1

AuxInfo 1/0/N:7,8,1,9,10,2,3,11,12,13,14,16,17,15,4,18,19,5,6,20,21,22,25,26,27,23,24/E:(10,11)(12,13)(23,24,25)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;;s11;;;;s13;s14;s9s11;s10s15s18;s12s15;s5s13s14;s6;s16s17s20;s21;s22;s22;s22;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s24;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;2.9191,5.8957,0;3.2632,4.9507,0;1.9333,6.0666,0;2.6214,4.1766,0;.3018,5.4738,0;-.3453,4.705,0;-.8675,.4975,0;.8675,.4975,0;.9923,3.5847,0;-.8675,1.5027,0;.8675,1.5027,0;1.2868,5.3015,0;1.6321,4.3569,0;0,3.7604,0;;1.0806,-3.9997,0;0,2.0104,0;-1.1236,-1.3417,0;2.0204,-4.3413,0;.1407,-3.6582,0;.739,-4.9396,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;2.9182,6.3957,0;3.4115,5.9831,0;3.6957,5.2016,0;3.5861,4.569,0;1.5006,6.3172,0;2.1039,6.5366,0;3.0549,3.9275,0;2.4495,3.7071,0;-.1311,5.724,0;.4726,5.9437,0;-.7782,4.4548,0;-.6665,5.0882,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.4262,3.3364,0;.822,3.1146,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.7792,5.2142,0;1.1394,4.4419,0;-.4923,3.6732,0;-1.6161,-1.2553,0;

Duplicates CHEMBL111347_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111347_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111347_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111347_s0_p0.sdf

Formula	C₂₂H₃₀F₃NO
MW	381.48
InChIKey	SRTQOYUOPOJCLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	5.2856
PSA	23.47
MR	105.222
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.44966
PM7_Total_Energy_ev	-4987.13858
PM7_Electronic_Energy_ev	-39241.11644
PM7_Dipole_Debye	3.4901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	388.87
PM7_COSMO_Volue_cubic_ang	463.58
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	2.8094557135569445
OPENEYE_Name	1-[(2~{S},4~{a}~{S},8~{a}~{R})-decalin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILES	c1cc(cc(c1)C(F)(F)F)C2(CCN(CC2)C3CCC4CCCCC4C3)O
Canonical_SMILES	O[C@@]1(CCN(CC1)[C@H]1CC[C@H]2[C@@H](C1)CCCC2)c1cccc(c1)C(F)(F)F
InChI	1/C22H30F3NO/c23-22(24,25)19-7-3-6-18(15-19)21(27)10-12-26(13-11-21)20-9-8-16-4-1-2-5-17(16)14-20/h3,6-7,15-17,20,27H,1-2,4-5,8-14H2
InChI_3D	1S/C22H30F3NO/c23-22(24,25)19-7-3-6-18(15-19)21(27)10-12-26(13-11-21)20-9-8-16-4-1-2-5-17(16)14-20/h3,6-7,15-17,20,27H,1-2,4-5,8-14H2/t16-,17+,20-/m0/s1
AuxInfo	1/0/N:7,8,1,9,10,2,3,11,12,13,14,16,17,15,4,18,19,5,6,20,21,22,25,26,27,23,24/E:(10,11)(12,13)(23,24,25)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;;s11;;;;s13;s14;s9s11;s10s15s18;s12s15;s5s13s14;s6;s16s17s20;s21;s22;s22;s22;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s24;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;2.9191,5.8957,0;3.2632,4.9507,0;1.9333,6.0666,0;2.6214,4.1766,0;.3018,5.4738,0;-.3453,4.705,0;-.8675,.4975,0;.8675,.4975,0;.9923,3.5847,0;-.8675,1.5027,0;.8675,1.5027,0;1.2868,5.3015,0;1.6321,4.3569,0;0,3.7604,0;;1.0806,-3.9997,0;0,2.0104,0;-1.1236,-1.3417,0;2.0204,-4.3413,0;.1407,-3.6582,0;.739,-4.9396,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;2.9182,6.3957,0;3.4115,5.9831,0;3.6957,5.2016,0;3.5861,4.569,0;1.5006,6.3172,0;2.1039,6.5366,0;3.0549,3.9275,0;2.4495,3.7071,0;-.1311,5.724,0;.4726,5.9437,0;-.7782,4.4548,0;-.6665,5.0882,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.4262,3.3364,0;.822,3.1146,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.7792,5.2142,0;1.1394,4.4419,0;-.4923,3.6732,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL111347_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111347_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111347_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111347_s0_p0.sdf