CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187429_p0 (2529342)

Formula C₂₁H₂₆FNO₂

MW 343.44

InChIKey DGDPBRUTRCRWFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.2618

PSA 21.7

MR 101.935

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.71922

PM7_Total_Energy_ev -4172.05497

PM7_Electronic_Energy_ev -31987.55107

PM7_Dipole_Debye 3.51465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.069

PM7_COSMO_Area_square_ang 391.59

PM7_COSMO_Volue_cubic_ang 434.22

PM7_Electron_Affinity_ev 0.069

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.808

PM7_Global_Hardness_ev 4.404

PM7_Global_Softness_ev 0.22706630336058128

PM7_Chemical_Potential_ev -4.473

PM7_Electronigativity_ev 4.473

PM7_Back_Donation_Energy_ev -1.101

PM7_Electrophilicity_ev 2.27154053133515

OPENEYE_Name (1~{S},3~{S})-1-[(3-fluoro-4-methoxy-phenyl)methyl]-3-(p-tolylmethoxy)piperidine

SMILES c1cc(ccc1C)COC2CCCN(C2)Cc3ccc(c(c3)F)OC

Canonical_SMILES COc1ccc(cc1F)CN1CCC[C@@H](C1)OCc1ccc(cc1)C

InChI 1/C21H26FNO2/c1-16-5-7-17(8-6-16)15-25-19-4-3-11-23(14-19)13-18-9-10-21(24-2)20(22)12-18/h5-10,12,19H,3-4,11,13-15H2,1-2H3

InChI_3D 1S/C21H26FNO2/c1-16-5-7-17(8-6-16)15-25-19-4-3-11-23(14-19)13-18-9-10-21(24-2)20(22)12-18/h5-10,12,19H,3-4,11,13-15H2,1-2H3/t19-/m0/s1

AuxInfo 1/0/N:18,19,13,14,1,2,3,4,5,6,15,7,20,16,21,8,9,10,17,12,11,25,22,23,24/E:(5,6)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;s13;s13;;s14s16;s8;;s10;s9;s15s16s20;s11s19;s17s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:6.2011,.5519,0;5.9015,2.2608,0;5.211,.3783,0;4.9114,2.0873,0;.8653,4.5117,0;.8697,5.5117,0;-.8698,4.5143,0;6.5414,1.4923,0;4.5612,1.1451,0;0,4.0104,0;-.0001,6.0156,0;-.8743,5.5194,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.5263,1.665,0;-.8595,7.5194,0;0,3.0104,0;3.5762,.9724,0;0,2.0104,0;.0043,7.0155,0;2.5912,.7997,0;-1.7396,6.0207,0;6.5227,.169,0;6.0737,2.7303,0;5.041,-.0919,0;4.5915,2.4715,0;1.298,4.261,0;1.3034,5.7604,0;-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;-1.1114,7.0874,0;-.6076,7.9513,0;-1.2914,7.7713,0;.5,3.0104,0;-.5,3.0104,0;3.6625,.4799,0;3.4898,1.4649,0;

Duplicates CHEMBL5187429_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187429_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187429_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187429_p0.sdf

Formula	C₂₁H₂₆FNO₂
MW	343.44
InChIKey	DGDPBRUTRCRWFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.2618
PSA	21.7
MR	101.935
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.71922
PM7_Total_Energy_ev	-4172.05497
PM7_Electronic_Energy_ev	-31987.55107
PM7_Dipole_Debye	3.51465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.069
PM7_COSMO_Area_square_ang	391.59
PM7_COSMO_Volue_cubic_ang	434.22
PM7_Electron_Affinity_ev	0.069
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.808
PM7_Global_Hardness_ev	4.404
PM7_Global_Softness_ev	0.22706630336058128
PM7_Chemical_Potential_ev	-4.473
PM7_Electronigativity_ev	4.473
PM7_Back_Donation_Energy_ev	-1.101
PM7_Electrophilicity_ev	2.27154053133515
OPENEYE_Name	(1~{S},3~{S})-1-[(3-fluoro-4-methoxy-phenyl)methyl]-3-(p-tolylmethoxy)piperidine
SMILES	c1cc(ccc1C)COC2CCCN(C2)Cc3ccc(c(c3)F)OC
Canonical_SMILES	COc1ccc(cc1F)CN1CCC[C@@H](C1)OCc1ccc(cc1)C
InChI	1/C21H26FNO2/c1-16-5-7-17(8-6-16)15-25-19-4-3-11-23(14-19)13-18-9-10-21(24-2)20(22)12-18/h5-10,12,19H,3-4,11,13-15H2,1-2H3
InChI_3D	1S/C21H26FNO2/c1-16-5-7-17(8-6-16)15-25-19-4-3-11-23(14-19)13-18-9-10-21(24-2)20(22)12-18/h5-10,12,19H,3-4,11,13-15H2,1-2H3/t19-/m0/s1
AuxInfo	1/0/N:18,19,13,14,1,2,3,4,5,6,15,7,20,16,21,8,9,10,17,12,11,25,22,23,24/E:(5,6)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;s13;s13;;s14s16;s8;;s10;s9;s15s16s20;s11s19;s17s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:6.2011,.5519,0;5.9015,2.2608,0;5.211,.3783,0;4.9114,2.0873,0;.8653,4.5117,0;.8697,5.5117,0;-.8698,4.5143,0;6.5414,1.4923,0;4.5612,1.1451,0;0,4.0104,0;-.0001,6.0156,0;-.8743,5.5194,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.5263,1.665,0;-.8595,7.5194,0;0,3.0104,0;3.5762,.9724,0;0,2.0104,0;.0043,7.0155,0;2.5912,.7997,0;-1.7396,6.0207,0;6.5227,.169,0;6.0737,2.7303,0;5.041,-.0919,0;4.5915,2.4715,0;1.298,4.261,0;1.3034,5.7604,0;-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;-1.1114,7.0874,0;-.6076,7.9513,0;-1.2914,7.7713,0;.5,3.0104,0;-.5,3.0104,0;3.6625,.4799,0;3.4898,1.4649,0;
Duplicates	CHEMBL5187429_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187429_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187429_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187429_p0.sdf