CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109598_p0 (10321)

Formula C₂₁H₂₉ClF₃NO

MW 403.92

InChIKey VZJNFWLVAYGYRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 6.44

logP 5.9406

PSA 23.47

MR 107.539

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.15683

PM7_Total_Energy_ev -5117.43526

PM7_Electronic_Energy_ev -39909.94703

PM7_Dipole_Debye 4.50699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 393.08

PM7_COSMO_Volue_cubic_ang 478.09

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.1837276168102324

OPENEYE_Name 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(cyclooctylmethyl)piperidin-4-ol

SMILES c1cc(c(cc1C2(CCN(CC2)CC3CCCCCCC3)O)C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(cc1C(F)(F)F)C1(O)CCN(CC1)CC1CCCCCCC1

InChI 1/C21H29ClF3NO/c22-19-9-8-17(14-18(19)21(23,24)25)20(27)10-12-26(13-11-20)15-16-6-4-2-1-3-5-7-16/h8-9,14,16,27H,1-7,10-13,15H2

InChI_3D 1S/C21H29ClF3NO/c22-19-9-8-17(14-18(19)21(23,24)25)20(27)10-12-26(13-11-20)15-16-6-4-2-1-3-5-7-16/h8-9,14,16,27H,1-7,10-13,15H2

AuxInfo 1/0/N:7,8,9,10,11,12,13,1,2,14,15,16,17,3,20,18,4,5,6,19,21,27,24,25,26,22,23/E:(2,3)(4,5)(6,7)(10,11)(12,13)(23,24,25)/rA:56nCCCCCCCCCCCCCCCCCCCCCNOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s7;s8;s9;s10;s11;;;s14;s15;s12s13;s4s14s15;s18;s5;s16s17s20;s19;s21;s21;s21;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s23;/rC:2.1081,-1.1661,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;1.4233,-3.0507,0;2.4144,-2.883,0;1.5807,6.8494,0;2.0868,5.9769,0;.6097,7.1088,0;1.8322,5.0047,0;-.2577,6.6013,0;.9647,4.4971,0;-.5123,5.6291,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.7604,0;;0,3.0104,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;3.2457,-1.849,0;.2853,-2.3657,0;1.5801,7.3494,0;2.0634,6.9796,0;2.4392,6.3316,0;2.5209,5.7289,0;.2547,7.461,0;.8587,7.5425,0;2.3322,5.0076,0;1.9644,4.5225,0;-.7577,6.5985,0;-.3899,7.0836,0;1.3191,4.1444,0;.7142,4.0644,0;-.863,5.2727,0;-.9471,5.8761,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4824,4.6288,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;

Duplicates CHEMBL109598_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109598_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109598_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109598_p0.sdf

Formula	C₂₁H₂₉ClF₃NO
MW	403.92
InChIKey	VZJNFWLVAYGYRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	6.44
logP	5.9406
PSA	23.47
MR	107.539
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.15683
PM7_Total_Energy_ev	-5117.43526
PM7_Electronic_Energy_ev	-39909.94703
PM7_Dipole_Debye	4.50699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	393.08
PM7_COSMO_Volue_cubic_ang	478.09
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.1837276168102324
OPENEYE_Name	4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(cyclooctylmethyl)piperidin-4-ol
SMILES	c1cc(c(cc1C2(CCN(CC2)CC3CCCCCCC3)O)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1C(F)(F)F)C1(O)CCN(CC1)CC1CCCCCCC1
InChI	1/C21H29ClF3NO/c22-19-9-8-17(14-18(19)21(23,24)25)20(27)10-12-26(13-11-20)15-16-6-4-2-1-3-5-7-16/h8-9,14,16,27H,1-7,10-13,15H2
InChI_3D	1S/C21H29ClF3NO/c22-19-9-8-17(14-18(19)21(23,24)25)20(27)10-12-26(13-11-20)15-16-6-4-2-1-3-5-7-16/h8-9,14,16,27H,1-7,10-13,15H2
AuxInfo	1/0/N:7,8,9,10,11,12,13,1,2,14,15,16,17,3,20,18,4,5,6,19,21,27,24,25,26,22,23/E:(2,3)(4,5)(6,7)(10,11)(12,13)(23,24,25)/rA:56nCCCCCCCCCCCCCCCCCCCCCNOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s7;s8;s9;s10;s11;;;s14;s15;s12s13;s4s14s15;s18;s5;s16s17s20;s19;s21;s21;s21;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s23;/rC:2.1081,-1.1661,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;1.4233,-3.0507,0;2.4144,-2.883,0;1.5807,6.8494,0;2.0868,5.9769,0;.6097,7.1088,0;1.8322,5.0047,0;-.2577,6.6013,0;.9647,4.4971,0;-.5123,5.6291,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.7604,0;;0,3.0104,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;3.2457,-1.849,0;.2853,-2.3657,0;1.5801,7.3494,0;2.0634,6.9796,0;2.4392,6.3316,0;2.5209,5.7289,0;.2547,7.461,0;.8587,7.5425,0;2.3322,5.0076,0;1.9644,4.5225,0;-.7577,6.5985,0;-.3899,7.0836,0;1.3191,4.1444,0;.7142,4.0644,0;-.863,5.2727,0;-.9471,5.8761,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4824,4.6288,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL109598_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109598_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109598_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109598_p0.sdf