CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106650_p0 (7034)

Formula C₂₀H₂₄FNO₂

MW 329.41

InChIKey OURAJRTXVWZEMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.1691

PSA 43.7

MR 96.4056

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.70626

PM7_Total_Energy_ev -4022.75387

PM7_Electronic_Energy_ev -30948.52252

PM7_Dipole_Debye 3.03741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 346.77

PM7_COSMO_Volue_cubic_ang 411.02

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 2.457722486079266

OPENEYE_Name 1-[(1~{S},2~{S})-2-(4-fluorophenyl)-2-hydroxy-1-methyl-ethyl]-4-phenyl-piperidin-4-ol

SMILES c1ccc(cc1)C2(CCN(CC2)C(C)C(c3ccc(cc3)F)O)O

Canonical_SMILES Fc1ccc(cc1)[C@@H]([C@@H](N1CC[C@](CC1)(O)c1ccccc1)C)O

InChI 1/C20H24FNO2/c1-15(19(23)16-7-9-18(21)10-8-16)22-13-11-20(24,12-14-22)17-5-3-2-4-6-17/h2-10,15,19,23-24H,11-14H2,1H3

InChI_3D 1S/C20H24FNO2/c1-15(19(23)16-7-9-18(21)10-8-16)22-13-11-20(24,12-14-22)17-5-3-2-4-6-17/h2-10,15,19,23-24H,11-14H2,1H3/t15-,19+/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,20,11,10,12,19,17,24,21,23,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:48cCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s10s13s14;;s11;s18s19;s15s16s20;s17;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s22;s23;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;1.1236,-1.3417,0;2,3.7604,0;4.0104,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;-1.1236,-1.3417,0;1,4.7604,0;5.0104,3.7604,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;2.2469,2.4603,0;2.2469,5.0606,0;3.7514,2.4592,0;3.7514,5.0616,0;-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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1,3.2604,0;0,4.2604,0;-1.6161,-1.2553,0;.567,5.0104,0;

Duplicates CHEMBL106650_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106650_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106650_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106650_p0.sdf

Formula	C₂₀H₂₄FNO₂
MW	329.41
InChIKey	OURAJRTXVWZEMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.1691
PSA	43.7
MR	96.4056
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.70626
PM7_Total_Energy_ev	-4022.75387
PM7_Electronic_Energy_ev	-30948.52252
PM7_Dipole_Debye	3.03741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	346.77
PM7_COSMO_Volue_cubic_ang	411.02
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	2.457722486079266
OPENEYE_Name	1-[(1~{S},2~{S})-2-(4-fluorophenyl)-2-hydroxy-1-methyl-ethyl]-4-phenyl-piperidin-4-ol
SMILES	c1ccc(cc1)C2(CCN(CC2)C(C)C(c3ccc(cc3)F)O)O
Canonical_SMILES	Fc1ccc(cc1)[C@@H]([C@@H](N1CC[C@](CC1)(O)c1ccccc1)C)O
InChI	1/C20H24FNO2/c1-15(19(23)16-7-9-18(21)10-8-16)22-13-11-20(24,12-14-22)17-5-3-2-4-6-17/h2-10,15,19,23-24H,11-14H2,1H3
InChI_3D	1S/C20H24FNO2/c1-15(19(23)16-7-9-18(21)10-8-16)22-13-11-20(24,12-14-22)17-5-3-2-4-6-17/h2-10,15,19,23-24H,11-14H2,1H3/t15-,19+/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,9,13,14,15,16,20,11,10,12,19,17,24,21,23,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:48cCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s10s13s14;;s11;s18s19;s15s16s20;s17;s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s20;s22;s23;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;2.4975,2.8929,0;2.4975,4.6279,0;3.5027,2.8929,0;3.5027,4.6279,0;1.1236,-1.3417,0;2,3.7604,0;4.0104,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1,3.7604,0;1,3.7604,0;0,3.7604,0;0,2.0104,0;-1.1236,-1.3417,0;1,4.7604,0;5.0104,3.7604,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;2.2469,2.4603,0;2.2469,5.0606,0;3.7514,2.4592,0;3.7514,5.0616,0;-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;-1,4.2604,0;-1,3.2604,0;-1.5,3.7604,0;1,3.2604,0;0,4.2604,0;-1.6161,-1.2553,0;.567,5.0104,0;
Duplicates	CHEMBL106650_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106650_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106650_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106650_p0.sdf