CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111233_p7 (12215)

Formula C₂₃H₂₂ClF₃NO

MW 420.89

InChIKey ZNWWFIQDEPGZND-GLWRVDGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

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 5.94

logP 6.1477

PSA 24.67

MR 114.153

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.9452

PM7_Total_Energy_ev -5261.27434

PM7_Electronic_Energy_ev -40651.71102

PM7_Dipole_Debye 15.00468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.756

PM7_LUMO_Energy_ev -4.158

PM7_COSMO_Area_square_ang 403.69

PM7_COSMO_Volue_cubic_ang 478.95

PM7_Electron_Affinity_ev 4.158

PM7_Ionization_Energy_ev 11.756

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -7.957

PM7_Electronigativity_ev 7.957

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 8.332962490128981

OPENEYE_Name 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-naphthylmethyl)piperidin-1-ium-4-ol

SMILES c1ccc2cc(ccc2c1)C[NH+]3CCC(CC3)(c4ccc(c(c4)C(F)(F)F)Cl)O

Canonical_SMILES Clc1ccc(cc1C(F)(F)F)[C@]1(O)CC[N@@H+](CC1)Cc1ccc2c(c1)cccc2

InChI 1/C23H21ClF3NO/c24-21-8-7-19(14-20(21)23(25,26)27)22(29)9-11-28(12-10-22)15-16-5-6-17-3-1-2-4-18(17)13-16/h1-8,13-14,29H,9-12,15H2/p+1/fC23H22ClF3NO/h28H/q+1

InChI_3D 1S/C23H21ClF3NO/c24-21-8-7-19(14-20(21)23(25,26)27)22(29)9-11-28(12-10-22)15-16-5-6-17-3-1-2-4-18(17)13-16/h1-8,13-14,29H,9-12,15H2/p+1

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,17,18,19,20,9,10,22,14,11,12,13,15,16,21,23,29,26,27,28,24,25/E:(9,10)(11,12)(25,26,27)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCN+OFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d3s5;d4s9s11;s6d10;s7d9;s10;s8d15;;;s17;s18;s13s17s18;s14;s15;s19s20s22;s21;s23;s23;s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s25;s24;/rC:-3.3731,7.3565,0;-2.3829,7.5329,0;-3.711,6.4148,0;-1.7309,6.7674,0;-3.4077,4.7056,0;2.1081,-1.1661,0;-2.7617,3.9359,0;2.7535,-1.9368,0;-1.4281,5.0608,0;.7779,-2.2801,0;-3.0685,5.6463,0;-2.0786,5.8239,0;1.1236,-1.3417,0;-1.7718,4.1135,0;1.4233,-3.0507,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;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;-3.6957,7.7386,0;-2.2141,8.0035,0;-4.2033,6.3273,0;-1.2386,6.8551,0;-3.9,4.618,0;2.2789,-.6962,0;-2.932,3.4658,0;3.2457,-1.849,0;-.936,5.1498,0;.2853,-2.3657,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL111233_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111233_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111233_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111233_p7.sdf

Formula	C₂₃H₂₂ClF₃NO
MW	420.89
InChIKey	ZNWWFIQDEPGZND-GLWRVDGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
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	5.94
logP	6.1477
PSA	24.67
MR	114.153
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.9452
PM7_Total_Energy_ev	-5261.27434
PM7_Electronic_Energy_ev	-40651.71102
PM7_Dipole_Debye	15.00468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.756
PM7_LUMO_Energy_ev	-4.158
PM7_COSMO_Area_square_ang	403.69
PM7_COSMO_Volue_cubic_ang	478.95
PM7_Electron_Affinity_ev	4.158
PM7_Ionization_Energy_ev	11.756
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-7.957
PM7_Electronigativity_ev	7.957
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	8.332962490128981
OPENEYE_Name	4-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-naphthylmethyl)piperidin-1-ium-4-ol
SMILES	c1ccc2cc(ccc2c1)C[NH+]3CCC(CC3)(c4ccc(c(c4)C(F)(F)F)Cl)O
Canonical_SMILES	Clc1ccc(cc1C(F)(F)F)[C@]1(O)CC[N@@H+](CC1)Cc1ccc2c(c1)cccc2
InChI	1/C23H21ClF3NO/c24-21-8-7-19(14-20(21)23(25,26)27)22(29)9-11-28(12-10-22)15-16-5-6-17-3-1-2-4-18(17)13-16/h1-8,13-14,29H,9-12,15H2/p+1/fC23H22ClF3NO/h28H/q+1
InChI_3D	1S/C23H21ClF3NO/c24-21-8-7-19(14-20(21)23(25,26)27)22(29)9-11-28(12-10-22)15-16-5-6-17-3-1-2-4-18(17)13-16/h1-8,13-14,29H,9-12,15H2/p+1
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,17,18,19,20,9,10,22,14,11,12,13,15,16,21,23,29,26,27,28,24,25/E:(9,10)(11,12)(25,26,27)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCN+OFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d3s5;d4s9s11;s6d10;s7d9;s10;s8d15;;;s17;s18;s13s17s18;s14;s15;s19s20s22;s21;s23;s23;s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s25;s24;/rC:-3.3731,7.3565,0;-2.3829,7.5329,0;-3.711,6.4148,0;-1.7309,6.7674,0;-3.4077,4.7056,0;2.1081,-1.1661,0;-2.7617,3.9359,0;2.7535,-1.9368,0;-1.4281,5.0608,0;.7779,-2.2801,0;-3.0685,5.6463,0;-2.0786,5.8239,0;1.1236,-1.3417,0;-1.7718,4.1135,0;1.4233,-3.0507,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;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;-3.6957,7.7386,0;-2.2141,8.0035,0;-4.2033,6.3273,0;-1.2386,6.8551,0;-3.9,4.618,0;2.2789,-.6962,0;-2.932,3.4658,0;3.2457,-1.849,0;-.936,5.1498,0;.2853,-2.3657,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL111233_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111233_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111233_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111233_p7.sdf