CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188139_p0 (2530089)

Formula C₂₀H₂₄FNO

MW 313.42

InChIKey KVOLGCQEWUQCJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.2532

PSA 12.47

MR 95.443

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.68705

PM7_Total_Energy_ev -3727.26091

PM7_Electronic_Energy_ev -27664.31453

PM7_Dipole_Debye 2.47589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.116

PM7_COSMO_Area_square_ang 362.85

PM7_COSMO_Volue_cubic_ang 402.44

PM7_Electron_Affinity_ev 0.116

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.851

PM7_Global_Hardness_ev 4.4255

PM7_Global_Softness_ev 0.2259631680036154

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -1.106375

PM7_Electrophilicity_ev 2.3302702801943282

OPENEYE_Name (1~{S},3~{S})-1-[(3-fluorophenyl)methyl]-3-(p-tolylmethoxy)piperidine

SMILES c1cc(cc(c1)F)CN2CCCC(C2)OCc3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)CO[C@H]1CCCN(C1)Cc1cccc(c1)F

InChI 1/C20H24FNO/c1-16-7-9-17(10-8-16)15-23-20-6-3-11-22(14-20)13-18-4-2-5-19(21)12-18/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3

InChI_3D 1S/C20H24FNO/c1-16-7-9-17(10-8-16)15-23-20-6-3-11-22(14-20)13-18-4-2-5-19(21)12-18/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:18,1,13,2,7,14,3,4,5,6,15,8,19,16,20,9,10,11,12,17,23,21,22/E:(7,8)(9,10)/rA:47cCCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s5d6;s2d8;d7s8;;s13;s13;;s14s16;s9;s11;s10;s15s16s19;s17s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-.8697,5.5117,0;-.8653,4.5117,0;6.2011,.5519,0;5.9015,2.2608,0;5.211,.3783,0;4.9114,2.0873,0;.0001,6.0156,0;.8698,4.5143,0;6.5414,1.4923,0;4.5612,1.1451,0;0,4.0104,0;.8743,5.5194,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.5263,1.665,0;0,3.0104,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;1.7396,6.0207,0;-1.3034,5.7604,0;-1.298,4.261,0;6.5227,.169,0;6.0737,2.7303,0;5.041,-.0919,0;4.5915,2.4715,0;-.0021,6.5156,0;1.3024,4.2636,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;7.44,2.1575,0;7.6127,1.1725,0;8.0188,1.7513,0;.5,3.0104,0;-.5,3.0104,0;3.6625,.4799,0;3.4898,1.4649,0;

Duplicates CHEMBL5188139_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188139_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188139_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188139_p0.sdf

Formula	C₂₀H₂₄FNO
MW	313.42
InChIKey	KVOLGCQEWUQCJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.2532
PSA	12.47
MR	95.443
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.68705
PM7_Total_Energy_ev	-3727.26091
PM7_Electronic_Energy_ev	-27664.31453
PM7_Dipole_Debye	2.47589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.116
PM7_COSMO_Area_square_ang	362.85
PM7_COSMO_Volue_cubic_ang	402.44
PM7_Electron_Affinity_ev	0.116
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.851
PM7_Global_Hardness_ev	4.4255
PM7_Global_Softness_ev	0.2259631680036154
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-1.106375
PM7_Electrophilicity_ev	2.3302702801943282
OPENEYE_Name	(1~{S},3~{S})-1-[(3-fluorophenyl)methyl]-3-(p-tolylmethoxy)piperidine
SMILES	c1cc(cc(c1)F)CN2CCCC(C2)OCc3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)CO[C@H]1CCCN(C1)Cc1cccc(c1)F
InChI	1/C20H24FNO/c1-16-7-9-17(10-8-16)15-23-20-6-3-11-22(14-20)13-18-4-2-5-19(21)12-18/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3
InChI_3D	1S/C20H24FNO/c1-16-7-9-17(10-8-16)15-23-20-6-3-11-22(14-20)13-18-4-2-5-19(21)12-18/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:18,1,13,2,7,14,3,4,5,6,15,8,19,16,20,9,10,11,12,17,23,21,22/E:(7,8)(9,10)/rA:47cCCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s5d6;s2d8;d7s8;;s13;s13;;s14s16;s9;s11;s10;s15s16s19;s17s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-.8697,5.5117,0;-.8653,4.5117,0;6.2011,.5519,0;5.9015,2.2608,0;5.211,.3783,0;4.9114,2.0873,0;.0001,6.0156,0;.8698,4.5143,0;6.5414,1.4923,0;4.5612,1.1451,0;0,4.0104,0;.8743,5.5194,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.5263,1.665,0;0,3.0104,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;1.7396,6.0207,0;-1.3034,5.7604,0;-1.298,4.261,0;6.5227,.169,0;6.0737,2.7303,0;5.041,-.0919,0;4.5915,2.4715,0;-.0021,6.5156,0;1.3024,4.2636,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;7.44,2.1575,0;7.6127,1.1725,0;8.0188,1.7513,0;.5,3.0104,0;-.5,3.0104,0;3.6625,.4799,0;3.4898,1.4649,0;
Duplicates	CHEMBL5188139_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188139_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188139_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188139_p0.sdf