CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103383_p0 (3490)

Formula C₃₀H₃₃F₂NO₃

MW 493.6

InChIKey FKRCUXNEGDSKAA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.56

logP 6.4269

PSA 38.77

MR 141.663

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.11328

PM7_Total_Energy_ev -6132.61054

PM7_Electronic_Energy_ev -53851.36027

PM7_Dipole_Debye 4.29894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -0.331

PM7_COSMO_Area_square_ang 516.24

PM7_COSMO_Volue_cubic_ang 609.49

PM7_Electron_Affinity_ev 0.331

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 2.496224854819977

OPENEYE_Name 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]-1-piperidyl]propoxy]-2-methoxy-phenyl]ethanone

SMILES c1cc(cc(c1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES COc1cc(OCCCN2CCC(CC2)C(c2ccc(cc2)F)c2ccc(cc2)F)ccc1C(=O)C

InChI 1/C30H33F2NO3/c1-21(34)28-13-12-27(20-29(28)35-2)36-19-3-16-33-17-14-24(15-18-33)30(22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h4-13,20,24,30H,3,14-19H2,1-2H3

InChI_3D 1S/C30H33F2NO3/c1-21(34)28-13-12-27(20-29(28)35-2)36-19-3-16-33-17-14-24(15-18-33)30(22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h4-13,20,24,30H,3,14-19H2,1-2H3

AuxInfo 1/0/N:25,26,27,2,3,4,5,7,8,9,10,6,1,20,21,28,22,23,29,11,19,13,14,24,17,18,15,12,16,30,35,36,31,32,33,34/E:(4,5,6,7)(8,9,10,11)(14,15)(17,18)(22,23)(25,26)(31,32)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s2d3;s4d5;s6d11;s11d12;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;;s27;s27;s13s14s24;s22s23s28;d19;s16s26;s15s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:2.601,6.5079,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7328,6.0116,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;.8675,7.5156,0;2.6025,7.5131,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;1.7357,8.022,0;-1.7594,-3.756,0;3.5379,-4.2246,0;3.4707,8.0093,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3345,7.5055,0;.8719,9.5233,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;3.4751,9.0093,0;1.7372,9.022,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0333,6.2566,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7321,5.5116,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;.4341,7.765,0;-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;4.0826,7.0736,0;4.5864,7.9374,0;4.7664,7.2536,0;.6212,9.0906,0;1.1225,9.9559,0;.4392,9.7739,0;-.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;

Duplicates CHEMBL103383_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103383_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103383_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103383_p0.sdf

Formula	C₃₀H₃₃F₂NO₃
MW	493.6
InChIKey	FKRCUXNEGDSKAA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.56
logP	6.4269
PSA	38.77
MR	141.663
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.11328
PM7_Total_Energy_ev	-6132.61054
PM7_Electronic_Energy_ev	-53851.36027
PM7_Dipole_Debye	4.29894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-0.331
PM7_COSMO_Area_square_ang	516.24
PM7_COSMO_Volue_cubic_ang	609.49
PM7_Electron_Affinity_ev	0.331
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	2.496224854819977
OPENEYE_Name	1-[4-[3-[4-[bis(4-fluorophenyl)methyl]-1-piperidyl]propoxy]-2-methoxy-phenyl]ethanone
SMILES	c1cc(cc(c1C(=O)C)OC)OCCCN2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	COc1cc(OCCCN2CCC(CC2)C(c2ccc(cc2)F)c2ccc(cc2)F)ccc1C(=O)C
InChI	1/C30H33F2NO3/c1-21(34)28-13-12-27(20-29(28)35-2)36-19-3-16-33-17-14-24(15-18-33)30(22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h4-13,20,24,30H,3,14-19H2,1-2H3
InChI_3D	1S/C30H33F2NO3/c1-21(34)28-13-12-27(20-29(28)35-2)36-19-3-16-33-17-14-24(15-18-33)30(22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h4-13,20,24,30H,3,14-19H2,1-2H3
AuxInfo	1/0/N:25,26,27,2,3,4,5,7,8,9,10,6,1,20,21,28,22,23,29,11,19,13,14,24,17,18,15,12,16,30,35,36,31,32,33,34/E:(4,5,6,7)(8,9,10,11)(14,15)(17,18)(22,23)(25,26)(31,32)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s2d3;s4d5;s6d11;s11d12;s7d8;s9d10;s12;;;s20;s21;s20s21;s19;;;s27;s27;s13s14s24;s22s23s28;d19;s16s26;s15s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:2.601,6.5079,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;1.7328,6.0116,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;.8675,7.5156,0;2.6025,7.5131,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;1.7357,8.022,0;-1.7594,-3.756,0;3.5379,-4.2246,0;3.4707,8.0093,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.3345,7.5055,0;.8719,9.5233,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;0,2.0104,0;3.4751,9.0093,0;1.7372,9.022,0;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.0333,6.2566,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;1.7321,5.5116,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;.4341,7.765,0;-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;4.0826,7.0736,0;4.5864,7.9374,0;4.7664,7.2536,0;.6212,9.0906,0;1.1225,9.9559,0;.4392,9.7739,0;-.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;
Duplicates	CHEMBL103383_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103383_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103383_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103383_p0.sdf