CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12869_s0_p0 (10635)

Formula C₂₀H₂₃ClFNO

MW 347.86

InChIKey GGUSQTSTQSHJAH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.56

logP 4.4051

PSA 23.47

MR 100.371

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.55333

PM7_Total_Energy_ev -3980.83784

PM7_Electronic_Energy_ev -28893.1305

PM7_Dipole_Debye 2.52479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 376.03

PM7_COSMO_Volue_cubic_ang 424.89

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.641

PM7_Electronigativity_ev 4.641

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 2.6389219554030876

OPENEYE_Name (1~{R})-1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]-1-piperidyl]ethanol

SMILES c1cc(ccc1CC2CCN(CC2)CC(c3ccc(cc3)Cl)O)F

Canonical_SMILES Fc1ccc(cc1)C[C@@H]1CCN(CC1)C[C@@H](c1ccc(cc1)Cl)O

InChI 1/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2

InChI_3D 1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2/t20-/m0/s1

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,13,14,15,16,18,19,9,17,10,12,11,20,24,23,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:47cCCCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;s9s17;;s10s19;s15s16s19;s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;-.8675,5.5079,0;.8675,5.5079,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-.8675,6.5131,0;.8675,6.5131,0;1.7656,-2.1083,0;0,5.0104,0;3.0564,-3.6496,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;1,4.0104,0;3.6984,-4.4163,0;0,8.0208,0;2.9209,-1.4628,0;.9273,-3.1324,0;-1.3002,5.2573,0;1.3001,5.2573,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-1.3012,6.7618,0;1.3012,6.7618,0;-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;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;1.25,3.5774,0;

Duplicates DB12869_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12869_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12869_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12869_s0_p0.sdf

Formula	C₂₀H₂₃ClFNO
MW	347.86
InChIKey	GGUSQTSTQSHJAH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.56
logP	4.4051
PSA	23.47
MR	100.371
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.55333
PM7_Total_Energy_ev	-3980.83784
PM7_Electronic_Energy_ev	-28893.1305
PM7_Dipole_Debye	2.52479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	376.03
PM7_COSMO_Volue_cubic_ang	424.89
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.641
PM7_Electronigativity_ev	4.641
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	2.6389219554030876
OPENEYE_Name	(1~{R})-1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]-1-piperidyl]ethanol
SMILES	c1cc(ccc1CC2CCN(CC2)CC(c3ccc(cc3)Cl)O)F
Canonical_SMILES	Fc1ccc(cc1)C[C@@H]1CCN(CC1)C[C@@H](c1ccc(cc1)Cl)O
InChI	1/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2
InChI_3D	1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2/t20-/m0/s1
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,13,14,15,16,18,19,9,17,10,12,11,20,24,23,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:47cCCCCCCCCCCCCCCCCCCCCNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;s9s17;;s10s19;s15s16s19;s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s22;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;-.8675,5.5079,0;.8675,5.5079,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-.8675,6.5131,0;.8675,6.5131,0;1.7656,-2.1083,0;0,5.0104,0;3.0564,-3.6496,0;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;1,4.0104,0;3.6984,-4.4163,0;0,8.0208,0;2.9209,-1.4628,0;.9273,-3.1324,0;-1.3002,5.2573,0;1.3001,5.2573,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-1.3012,6.7618,0;1.3012,6.7618,0;-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;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;1.25,3.5774,0;
Duplicates	DB12869_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12869_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12869_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12869_s0_p0.sdf