CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100455_s0_p0 (474)

Formula C₂₁H₂₅F₂NO₂

MW 361.43

InChIKey QZKLNOJGEMHCSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.1172

PSA 32.7

MR 101.652

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.88167

PM7_Total_Energy_ev -4624.44782

PM7_Electronic_Energy_ev -34018.65552

PM7_Dipole_Debye 3.09344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 388.81

PM7_COSMO_Volue_cubic_ang 443.74

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 2.5072563516561797

OPENEYE_Name (~{S})-[1-[3-(4-fluorophenoxy)propyl]-4-piperidyl]-(4-fluorophenyl)methanol

SMILES c1cc(ccc1C(C2CCN(CC2)CCCOc3ccc(cc3)F)O)F

Canonical_SMILES Fc1ccc(cc1)OCCCN1CCC(CC1)[C@@H](c1ccc(cc1)F)O

InChI 1/C21H25F2NO2/c22-18-4-2-16(3-5-18)21(25)17-10-13-24(14-11-17)12-1-15-26-20-8-6-19(23)7-9-20/h2-9,17,21,25H,1,10-15H2

InChI_3D 1S/C21H25F2NO2/c22-18-4-2-16(3-5-18)21(25)17-10-13-24(14-11-17)12-1-15-26-20-8-6-19(23)7-9-20/h2-9,17,21,25H,1,10-15H2/t21-/m1/s1

AuxInfo 1/0/N:18,1,2,5,6,7,8,3,4,13,14,19,15,16,20,9,17,11,12,10,21,25,26,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;;s18;s18;s9s17;s15s16s19;s21;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;.8631,7.5104,0;1.7306,6.0079,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.7337,8.013,0;2.6012,6.5105,0;1.7656,-2.1083,0;.866,6.5104,0;3.0564,-3.6496,0;2.6071,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;.3569,-1.9837,0;0,6.0104,0;3.6984,-4.4163,0;3.4731,8.0156,0;2.9209,-1.4628,0;.9273,-3.1324,0;.4297,7.7598,0;1.7299,5.5079,0;3.8877,-2.6156,0;1.8925,-4.2865,0;1.7322,8.513,0;3.0334,6.2592,0;-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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;-.1128,-1.8122,0;

Duplicates CHEMBL100455_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p0.sdf

Formula	C₂₁H₂₅F₂NO₂
MW	361.43
InChIKey	QZKLNOJGEMHCSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.1172
PSA	32.7
MR	101.652
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.88167
PM7_Total_Energy_ev	-4624.44782
PM7_Electronic_Energy_ev	-34018.65552
PM7_Dipole_Debye	3.09344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	388.81
PM7_COSMO_Volue_cubic_ang	443.74
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	2.5072563516561797
OPENEYE_Name	(~{S})-[1-[3-(4-fluorophenoxy)propyl]-4-piperidyl]-(4-fluorophenyl)methanol
SMILES	c1cc(ccc1C(C2CCN(CC2)CCCOc3ccc(cc3)F)O)F
Canonical_SMILES	Fc1ccc(cc1)OCCCN1CCC(CC1)[C@@H](c1ccc(cc1)F)O
InChI	1/C21H25F2NO2/c22-18-4-2-16(3-5-18)21(25)17-10-13-24(14-11-17)12-1-15-26-20-8-6-19(23)7-9-20/h2-9,17,21,25H,1,10-15H2
InChI_3D	1S/C21H25F2NO2/c22-18-4-2-16(3-5-18)21(25)17-10-13-24(14-11-17)12-1-15-26-20-8-6-19(23)7-9-20/h2-9,17,21,25H,1,10-15H2/t21-/m1/s1
AuxInfo	1/0/N:18,1,2,5,6,7,8,3,4,13,14,19,15,16,20,9,17,11,12,10,21,25,26,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;;s18;s18;s9s17;s15s16s19;s21;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;.8631,7.5104,0;1.7306,6.0079,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.7337,8.013,0;2.6012,6.5105,0;1.7656,-2.1083,0;.866,6.5104,0;3.0564,-3.6496,0;2.6071,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;.3569,-1.9837,0;0,6.0104,0;3.6984,-4.4163,0;3.4731,8.0156,0;2.9209,-1.4628,0;.9273,-3.1324,0;.4297,7.7598,0;1.7299,5.5079,0;3.8877,-2.6156,0;1.8925,-4.2865,0;1.7322,8.513,0;3.0334,6.2592,0;-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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;1.5069,-1.0206,0;-.1128,-1.8122,0;
Duplicates	CHEMBL100455_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p0.sdf