CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111347_s0_p7 (12348)

Formula C₂₂H₃₁F₃NO

MW 382.49

InChIKey SRTQOYUOPOJCLI-FMZSNNBXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 5.4998

PSA 24.67

MR 106.184

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.25658

PM7_Total_Energy_ev -4994.76567

PM7_Electronic_Energy_ev -39740.92252

PM7_Dipole_Debye 10.05378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.944

PM7_LUMO_Energy_ev -3.418

PM7_COSMO_Area_square_ang 390.71

PM7_COSMO_Volue_cubic_ang 468.65

PM7_Electron_Affinity_ev 3.418

PM7_Ionization_Energy_ev 12.944

PM7_Energy_Gap_ev 9.526

PM7_Global_Hardness_ev 4.763

PM7_Global_Softness_ev 0.2099517111064455

PM7_Chemical_Potential_ev -8.181

PM7_Electronigativity_ev 8.181

PM7_Back_Donation_Energy_ev -1.19075

PM7_Electrophilicity_ev 7.025903947092169

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

SMILES c1cc(cc(c1)C(F)(F)F)C2(CC[NH+](CC2)C3CCC4CCCCC4C3)O

Canonical_SMILES O[C@@]1(CC[N@@H+](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/p+1/fC22H31F3NO/h26H/q+1

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/p+1/t16-,17+,20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-.2708,6.8626,0;.6012,6.3615,0;-1.1348,6.3581,0;.6091,5.356,0;-2.0007,4.8536,0;-2.0001,3.8487,0;-.8675,.4975,0;.8675,.4975,0;-.2555,3.8537,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1363,5.3565,0;-.2636,4.8565,0;-1.1275,3.3488,0;;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;-.5937,7.2444,0;.0495,7.2466,0;.7703,6.8321,0;1.0941,6.2776,0;-1.6272,6.271,0;-1.3071,6.8275,0;1.1011,5.4448,0;.7801,4.8862,0;-2.4929,4.766,0;-2.1728,5.323,0;-2.17,3.3785,0;-2.4927,3.9348,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.2364,3.9434,0;-.0828,3.3845,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7035,5.6069,0;-.6952,4.604,0;-1.4479,2.9649,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL111347_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111347_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111347_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111347_s0_p7.sdf

Formula	C₂₂H₃₁F₃NO
MW	382.49
InChIKey	SRTQOYUOPOJCLI-FMZSNNBXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	5.4998
PSA	24.67
MR	106.184
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.25658
PM7_Total_Energy_ev	-4994.76567
PM7_Electronic_Energy_ev	-39740.92252
PM7_Dipole_Debye	10.05378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.944
PM7_LUMO_Energy_ev	-3.418
PM7_COSMO_Area_square_ang	390.71
PM7_COSMO_Volue_cubic_ang	468.65
PM7_Electron_Affinity_ev	3.418
PM7_Ionization_Energy_ev	12.944
PM7_Energy_Gap_ev	9.526
PM7_Global_Hardness_ev	4.763
PM7_Global_Softness_ev	0.2099517111064455
PM7_Chemical_Potential_ev	-8.181
PM7_Electronigativity_ev	8.181
PM7_Back_Donation_Energy_ev	-1.19075
PM7_Electrophilicity_ev	7.025903947092169
OPENEYE_Name	1-[(2~{S},4~{a}~{S},8~{a}~{R})-decalin-2-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-ium-4-ol
SMILES	c1cc(cc(c1)C(F)(F)F)C2(CC[NH+](CC2)C3CCC4CCCCC4C3)O
Canonical_SMILES	O[C@@]1(CC[N@@H+](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/p+1/fC22H31F3NO/h26H/q+1
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/p+1/t16-,17+,20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-.2708,6.8626,0;.6012,6.3615,0;-1.1348,6.3581,0;.6091,5.356,0;-2.0007,4.8536,0;-2.0001,3.8487,0;-.8675,.4975,0;.8675,.4975,0;-.2555,3.8537,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1363,5.3565,0;-.2636,4.8565,0;-1.1275,3.3488,0;;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;-.5937,7.2444,0;.0495,7.2466,0;.7703,6.8321,0;1.0941,6.2776,0;-1.6272,6.271,0;-1.3071,6.8275,0;1.1011,5.4448,0;.7801,4.8862,0;-2.4929,4.766,0;-2.1728,5.323,0;-2.17,3.3785,0;-2.4927,3.9348,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.2364,3.9434,0;-.0828,3.3845,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7035,5.6069,0;-.6952,4.604,0;-1.4479,2.9649,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL111347_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111347_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111347_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111347_s0_p7.sdf