CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100495_p0 (515)

Formula C₃₁H₃₂F₂N₂O₃

MW 518.61

InChIKey ROOCVUSHLSZRMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.47

logP 6.10468

PSA 62.56

MR 146.103

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.21992

PM7_Total_Energy_ev -6427.0176

PM7_Electronic_Energy_ev -59939.56557

PM7_Dipole_Debye 5.97212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 509.39

PM7_COSMO_Volue_cubic_ang 641.14

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.7037560501296456

OPENEYE_Name 2-[1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]-4-piperidyl]-2,2-bis(4-fluorophenyl)acetonitrile

SMILES C(#N)C(c1ccc(cc1)F)(c2ccc(cc2)F)C3CCN(CC3)CCCOc4ccc(cc4OC)C(=O)C

Canonical_SMILES N#CC(c1ccc(cc1)F)(c1ccc(cc1)F)C1CCN(CC1)CCCOc1ccc(cc1OC)C(=O)C

InChI 1/C31H32F2N2O3/c1-22(36)23-4-13-29(30(20-23)37-2)38-19-3-16-35-17-14-26(15-18-35)31(21-34,24-5-9-27(32)10-6-24)25-7-11-28(33)12-8-25/h4-13,20,26H,3,14-19H2,1-2H3

InChI_3D 1S/C31H32F2N2O3/c1-22(36)23-4-13-29(30(20-23)37-2)38-19-3-16-35-17-14-26(15-18-35)31(21-34,24-5-9-27(32)10-6-24)25-7-11-28(33)12-8-25/h4-13,20,26H,3,14-19H2,1-2H3

AuxInfo 1/0/N:26,27,28,2,3,4,5,6,8,9,10,11,7,21,22,29,23,24,30,12,1,20,13,14,15,25,18,19,16,17,31,37,38,32,33,34,35,36/E:(5,6,7,8)(9,10,11,12)(14,15)(17,18)(24,25)(27,28)(32,33)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;s13;;;s21;s22;s21s22;s20;;;s28;s28;s1s14s15s25;t1;s23s24s29;d20;s17s27;s16s30;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:1.8902,-.6996,0;2.6011,6.5052,0;3.2317,-2.5078,0;1.9015,-3.6217,0;-.0425,-3.4497,0;-1.1565,-2.1196,0;1.7351,6.0052,0;3.877,-3.2784,0;2.5469,-4.3924,0;-.8132,-4.0951,0;-1.9271,-2.765,0;1.738,8.0104,0;2.607,7.5052,0;2.2472,-2.6833,0;-.2181,-2.4652,0;.866,6.5104,0;.8631,7.5155,0;3.5379,-4.2246,0;-1.7594,-3.756,0;3.4752,8.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,7.4976,0;.0015,9.0181,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;2.6569,-.0576,0;0,2.0104,0;3.4796,9.0014,0;-.0015,8.0181,0;0,6.0104,0;4.18,-4.9913,0;-2.5261,-4.3981,0;3.0334,6.2539,0;3.4024,-2.0378,0;1.4089,-3.7074,0;.4274,-3.6205,0;-1.2421,-1.627,0;1.7343,5.5052,0;4.3693,-3.1906,0;2.374,-4.8615,0;-.7254,-4.5874,0;-2.3963,-2.5921,0;1.7409,8.5104,0;-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;4.0871,7.0657,0;4.5909,7.9295,0;4.7709,7.2457,0;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;

Duplicates CHEMBL100495_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100495_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100495_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100495_p0.sdf

Formula	C₃₁H₃₂F₂N₂O₃
MW	518.61
InChIKey	ROOCVUSHLSZRMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.47
logP	6.10468
PSA	62.56
MR	146.103
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.21992
PM7_Total_Energy_ev	-6427.0176
PM7_Electronic_Energy_ev	-59939.56557
PM7_Dipole_Debye	5.97212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	509.39
PM7_COSMO_Volue_cubic_ang	641.14
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.7037560501296456
OPENEYE_Name	2-[1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]-4-piperidyl]-2,2-bis(4-fluorophenyl)acetonitrile
SMILES	C(#N)C(c1ccc(cc1)F)(c2ccc(cc2)F)C3CCN(CC3)CCCOc4ccc(cc4OC)C(=O)C
Canonical_SMILES	N#CC(c1ccc(cc1)F)(c1ccc(cc1)F)C1CCN(CC1)CCCOc1ccc(cc1OC)C(=O)C
InChI	1/C31H32F2N2O3/c1-22(36)23-4-13-29(30(20-23)37-2)38-19-3-16-35-17-14-26(15-18-35)31(21-34,24-5-9-27(32)10-6-24)25-7-11-28(33)12-8-25/h4-13,20,26H,3,14-19H2,1-2H3
InChI_3D	1S/C31H32F2N2O3/c1-22(36)23-4-13-29(30(20-23)37-2)38-19-3-16-35-17-14-26(15-18-35)31(21-34,24-5-9-27(32)10-6-24)25-7-11-28(33)12-8-25/h4-13,20,26H,3,14-19H2,1-2H3
AuxInfo	1/0/N:26,27,28,2,3,4,5,6,8,9,10,11,7,21,22,29,23,24,30,12,1,20,13,14,15,25,18,19,16,17,31,37,38,32,33,34,35,36/E:(5,6,7,8)(9,10,11,12)(14,15)(17,18)(24,25)(27,28)(32,33)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;s13;;;s21;s22;s21s22;s20;;;s28;s28;s1s14s15s25;t1;s23s24s29;d20;s17s27;s16s30;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:1.8902,-.6996,0;2.6011,6.5052,0;3.2317,-2.5078,0;1.9015,-3.6217,0;-.0425,-3.4497,0;-1.1565,-2.1196,0;1.7351,6.0052,0;3.877,-3.2784,0;2.5469,-4.3924,0;-.8132,-4.0951,0;-1.9271,-2.765,0;1.738,8.0104,0;2.607,7.5052,0;2.2472,-2.6833,0;-.2181,-2.4652,0;.866,6.5104,0;.8631,7.5155,0;3.5379,-4.2246,0;-1.7594,-3.756,0;3.4752,8.0014,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.339,7.4976,0;.0015,9.0181,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;1.1236,-1.3417,0;2.6569,-.0576,0;0,2.0104,0;3.4796,9.0014,0;-.0015,8.0181,0;0,6.0104,0;4.18,-4.9913,0;-2.5261,-4.3981,0;3.0334,6.2539,0;3.4024,-2.0378,0;1.4089,-3.7074,0;.4274,-3.6205,0;-1.2421,-1.627,0;1.7343,5.5052,0;4.3693,-3.1906,0;2.374,-4.8615,0;-.7254,-4.5874,0;-2.3963,-2.5921,0;1.7409,8.5104,0;-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;4.0871,7.0657,0;4.5909,7.9295,0;4.7709,7.2457,0;.5015,9.0166,0;-.4985,9.0196,0;.0029,9.5181,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;
Duplicates	CHEMBL100495_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100495_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100495_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100495_p0.sdf