CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111230_p7 (12212)

Formula C₂₁H₃₀ClF₃NO

MW 404.93

InChIKey PWIKMHGXUXTIPG-NMFNLMTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 6.24

logP 6.0091

PSA 24.67

MR 108.501

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.79866

PM7_Total_Energy_ev -5125.27929

PM7_Electronic_Energy_ev -40416.43029

PM7_Dipole_Debye 13.95194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.6

PM7_LUMO_Energy_ev -3.593

PM7_COSMO_Area_square_ang 400.69

PM7_COSMO_Volue_cubic_ang 482.1

PM7_Electron_Affinity_ev 3.593

PM7_Ionization_Energy_ev 12.6

PM7_Energy_Gap_ev 9.007

PM7_Global_Hardness_ev 4.5035

PM7_Global_Softness_ev 0.22204951704230044

PM7_Chemical_Potential_ev -8.0965

PM7_Electronigativity_ev 8.0965

PM7_Back_Donation_Energy_ev -1.125875

PM7_Electrophilicity_ev 7.2780406628178085

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

SMILES c1cc(c(cc1C2(CC[NH+](CC2)C3CCC(CC3)C(C)C)O)C(F)(F)F)Cl

Canonical_SMILES CC([C@@H]1CC[C@@H](CC1)[N@@H+]1CC[C@@](CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl)C

InChI 1/C21H29ClF3NO/c1-14(2)15-3-6-17(7-4-15)26-11-9-20(27,10-12-26)16-5-8-19(22)18(13-16)21(23,24)25/h5,8,13-15,17,27H,3-4,6-7,9-12H2,1-2H3/p+1/fC21H30ClF3NO/h26H/q+1

InChI_3D 1S/C21H29ClF3NO/c1-14(2)15-3-6-17(7-4-15)26-11-9-20(27,10-12-26)16-5-8-19(22)18(13-16)21(23,24)25/h5,8,13-15,17,27H,3-4,6-7,9-12H2,1-2H3/p+1/t15-,17+

AuxInfo 1/1/N:18,19,7,8,1,9,10,2,11,12,13,14,3,20,15,4,16,5,6,17,21,27,24,25,26,22,23/E:(1,2)(3,4)(6,7)(9,10)(11,12)(23,24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCN+OFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s7;s8;;;s11;s12;s7s8;s9s10;s4s11s12;;;s15s18s19;s5;s13s14s16;s17;s21;s21;s21;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s23;s22;/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;-.26,4.8617,0;-1.995,4.8617,0;-.26,3.8565,0;-1.995,3.8565,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,5.3592,0;-1.1275,3.3488,0;;-1.4844,7.3429,0;-2.8931,7.4675,0;-2.2511,6.7008,0;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;-.0899,5.3318,0;.2325,4.7753,0;-2.4875,4.7753,0;-2.1651,5.3318,0;.2322,3.9443,0;-.0872,3.3873,0;-2.1679,3.3873,0;-2.4872,3.9443,0;-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;-.8065,5.7425,0;-1.4497,2.9664,0;-1.8055,7.7262,0;-1.1634,6.9595,0;-1.1011,7.6639,0;-2.5098,7.7885,0;-3.2765,7.1465,0;-3.2142,7.8508,0;-2.6344,6.3798,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL111230_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111230_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111230_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111230_p7.sdf

Formula	C₂₁H₃₀ClF₃NO
MW	404.93
InChIKey	PWIKMHGXUXTIPG-NMFNLMTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	6.24
logP	6.0091
PSA	24.67
MR	108.501
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.79866
PM7_Total_Energy_ev	-5125.27929
PM7_Electronic_Energy_ev	-40416.43029
PM7_Dipole_Debye	13.95194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.6
PM7_LUMO_Energy_ev	-3.593
PM7_COSMO_Area_square_ang	400.69
PM7_COSMO_Volue_cubic_ang	482.1
PM7_Electron_Affinity_ev	3.593
PM7_Ionization_Energy_ev	12.6
PM7_Energy_Gap_ev	9.007
PM7_Global_Hardness_ev	4.5035
PM7_Global_Softness_ev	0.22204951704230044
PM7_Chemical_Potential_ev	-8.0965
PM7_Electronigativity_ev	8.0965
PM7_Back_Donation_Energy_ev	-1.125875
PM7_Electrophilicity_ev	7.2780406628178085
OPENEYE_Name	4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-isopropylcyclohexyl)piperidin-1-ium-4-ol
SMILES	c1cc(c(cc1C2(CC[NH+](CC2)C3CCC(CC3)C(C)C)O)C(F)(F)F)Cl
Canonical_SMILES	CC([C@@H]1CC[C@@H](CC1)[N@@H+]1CC[C@@](CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl)C
InChI	1/C21H29ClF3NO/c1-14(2)15-3-6-17(7-4-15)26-11-9-20(27,10-12-26)16-5-8-19(22)18(13-16)21(23,24)25/h5,8,13-15,17,27H,3-4,6-7,9-12H2,1-2H3/p+1/fC21H30ClF3NO/h26H/q+1
InChI_3D	1S/C21H29ClF3NO/c1-14(2)15-3-6-17(7-4-15)26-11-9-20(27,10-12-26)16-5-8-19(22)18(13-16)21(23,24)25/h5,8,13-15,17,27H,3-4,6-7,9-12H2,1-2H3/p+1/t15-,17+
AuxInfo	1/1/N:18,19,7,8,1,9,10,2,11,12,13,14,3,20,15,4,16,5,6,17,21,27,24,25,26,22,23/E:(1,2)(3,4)(6,7)(9,10)(11,12)(23,24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCN+OFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s7;s8;;;s11;s12;s7s8;s9s10;s4s11s12;;;s15s18s19;s5;s13s14s16;s17;s21;s21;s21;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s23;s22;/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;-.26,4.8617,0;-1.995,4.8617,0;-.26,3.8565,0;-1.995,3.8565,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,5.3592,0;-1.1275,3.3488,0;;-1.4844,7.3429,0;-2.8931,7.4675,0;-2.2511,6.7008,0;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;-.0899,5.3318,0;.2325,4.7753,0;-2.4875,4.7753,0;-2.1651,5.3318,0;.2322,3.9443,0;-.0872,3.3873,0;-2.1679,3.3873,0;-2.4872,3.9443,0;-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;-.8065,5.7425,0;-1.4497,2.9664,0;-1.8055,7.7262,0;-1.1634,6.9595,0;-1.1011,7.6639,0;-2.5098,7.7885,0;-3.2765,7.1465,0;-3.2142,7.8508,0;-2.6344,6.3798,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL111230_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111230_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111230_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111230_p7.sdf