CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109803_p7 (10562)

Formula C₁₉H₂₀ClF₃NO

MW 370.83

InChIKey DUGOWPBTYKTTCP-YFBBVKIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

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 0

XLogP3 0

XLogP 4.89

logP 4.9945

PSA 24.67

MR 96.6465

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.9027

PM7_Total_Energy_ev -4742.96154

PM7_Electronic_Energy_ev -33303.69562

PM7_Dipole_Debye 7.28903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.342

PM7_LUMO_Energy_ev -4.522

PM7_COSMO_Area_square_ang 363.06

PM7_COSMO_Volue_cubic_ang 422.68

PM7_Electron_Affinity_ev 4.522

PM7_Ionization_Energy_ev 12.342

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -8.432

PM7_Electronigativity_ev 8.432

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 9.091895652173912

OPENEYE_Name 4-(4-chlorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-4-ol

SMILES c1cc(ccc1C2(CC[NH+](CC2)Cc3ccc(cc3)C(F)(F)F)O)Cl

Canonical_SMILES Clc1ccc(cc1)[C@]1(O)CC[N@@H+](CC1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C19H19ClF3NO/c20-17-7-5-15(6-8-17)18(25)9-11-24(12-10-18)13-14-1-3-16(4-2-14)19(21,22)23/h1-8,25H,9-13H2/p+1/fC19H20ClF3NO/h24H/q+1

InChI_3D 1S/C19H19ClF3NO/c20-17-7-5-15(6-8-17)18(25)9-11-24(12-10-18)13-14-1-3-16(4-2-14)19(21,22)23/h1-8,25H,9-13H2/p+1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,13,14,15,16,18,10,9,11,12,17,19,25,22,23,24,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(21,22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+OFFFClHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;s10;s11;s15s16s18;s17;s19;s19;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;s20;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-3.0671,5.6511,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-3.7114,6.4158,0;0,2.0104,0;-1.1236,-1.3417,0;-4.4762,5.7715,0;-2.9466,7.0601,0;-4.3557,7.1806,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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 CHEMBL109803_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109803_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109803_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109803_p7.sdf

Formula	C₁₉H₂₀ClF₃NO
MW	370.83
InChIKey	DUGOWPBTYKTTCP-YFBBVKIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
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	0
XLogP3	0
XLogP	4.89
logP	4.9945
PSA	24.67
MR	96.6465
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.9027
PM7_Total_Energy_ev	-4742.96154
PM7_Electronic_Energy_ev	-33303.69562
PM7_Dipole_Debye	7.28903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.342
PM7_LUMO_Energy_ev	-4.522
PM7_COSMO_Area_square_ang	363.06
PM7_COSMO_Volue_cubic_ang	422.68
PM7_Electron_Affinity_ev	4.522
PM7_Ionization_Energy_ev	12.342
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-8.432
PM7_Electronigativity_ev	8.432
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	9.091895652173912
OPENEYE_Name	4-(4-chlorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-4-ol
SMILES	c1cc(ccc1C2(CC[NH+](CC2)Cc3ccc(cc3)C(F)(F)F)O)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@]1(O)CC[N@@H+](CC1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C19H19ClF3NO/c20-17-7-5-15(6-8-17)18(25)9-11-24(12-10-18)13-14-1-3-16(4-2-14)19(21,22)23/h1-8,25H,9-13H2/p+1/fC19H20ClF3NO/h24H/q+1
InChI_3D	1S/C19H19ClF3NO/c20-17-7-5-15(6-8-17)18(25)9-11-24(12-10-18)13-14-1-3-16(4-2-14)19(21,22)23/h1-8,25H,9-13H2/p+1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,13,14,15,16,18,10,9,11,12,17,19,25,22,23,24,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(21,22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+OFFFClHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s13s14;s10;s11;s15s16s18;s17;s19;s19;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;s20;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;-1.7718,4.1135,0;-3.0671,5.6511,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-3.7114,6.4158,0;0,2.0104,0;-1.1236,-1.3417,0;-4.4762,5.7715,0;-2.9466,7.0601,0;-4.3557,7.1806,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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	CHEMBL109803_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109803_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109803_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109803_p7.sdf