CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102386_p0 (2534)

Formula C₂₇H₂₈ClF₂NO

MW 455.98

InChIKey AVVPKERRLYTNNY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.46

logP 6.8691

PSA 12.47

MR 129.987

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.07687

PM7_Total_Energy_ev -5373.31503

PM7_Electronic_Energy_ev -44713.25681

PM7_Dipole_Debye 3.92622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 469.8

PM7_COSMO_Volue_cubic_ang 551.98

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -4.5915

PM7_Electronigativity_ev 4.5915

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 2.4499561011040094

OPENEYE_Name 4-[bis(4-fluorophenyl)methyl]-1-[3-(4-chlorophenoxy)propyl]piperidine

SMILES c1cc(ccc1C(c2ccc(cc2)F)C3CCN(CC3)CCCOc4ccc(cc4)Cl)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)CCCOc1ccc(cc1)Cl

InChI 1/C27H28ClF2NO/c28-23-6-12-26(13-7-23)32-19-1-16-31-17-14-22(15-18-31)27(20-2-8-24(29)9-3-20)21-4-10-25(30)11-5-21/h2-13,22,27H,1,14-19H2

InChI_3D 1S/C27H28ClF2NO/c28-23-6-12-26(13-7-23)32-19-1-16-31-17-14-22(15-18-31)27(20-2-8-24(29)9-3-20)21-4-10-25(30)11-5-21/h2-13,22,27H,1,14-19H2

AuxInfo 1/0/N:24,1,2,3,4,11,12,7,8,9,10,5,6,19,20,25,21,22,26,13,14,23,18,16,17,15,27,32,30,31,28,29/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)(24,25)(29,30)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;s19;s20;s19s20;;s24;s24;s13s14s23;s21s22s25;s15s26;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;/rC:-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;.8631,7.5104,0;1.7306,6.0079,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.7337,8.013,0;2.6012,6.5105,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;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;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.4731,8.0156,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;.4297,7.7598,0;1.7299,5.5079,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;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;

Duplicates CHEMBL102386_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102386_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102386_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102386_p0.sdf

Formula	C₂₇H₂₈ClF₂NO
MW	455.98
InChIKey	AVVPKERRLYTNNY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.46
logP	6.8691
PSA	12.47
MR	129.987
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.07687
PM7_Total_Energy_ev	-5373.31503
PM7_Electronic_Energy_ev	-44713.25681
PM7_Dipole_Debye	3.92622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	469.8
PM7_COSMO_Volue_cubic_ang	551.98
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-4.5915
PM7_Electronigativity_ev	4.5915
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	2.4499561011040094
OPENEYE_Name	4-[bis(4-fluorophenyl)methyl]-1-[3-(4-chlorophenoxy)propyl]piperidine
SMILES	c1cc(ccc1C(c2ccc(cc2)F)C3CCN(CC3)CCCOc4ccc(cc4)Cl)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)C1CCN(CC1)CCCOc1ccc(cc1)Cl
InChI	1/C27H28ClF2NO/c28-23-6-12-26(13-7-23)32-19-1-16-31-17-14-22(15-18-31)27(20-2-8-24(29)9-3-20)21-4-10-25(30)11-5-21/h2-13,22,27H,1,14-19H2
InChI_3D	1S/C27H28ClF2NO/c28-23-6-12-26(13-7-23)32-19-1-16-31-17-14-22(15-18-31)27(20-2-8-24(29)9-3-20)21-4-10-25(30)11-5-21/h2-13,22,27H,1,14-19H2
AuxInfo	1/0/N:24,1,2,3,4,11,12,7,8,9,10,5,6,19,20,25,21,22,26,13,14,23,18,16,17,15,27,32,30,31,28,29/E:(2,3,4,5)(6,7)(8,9,10,11)(12,13)(14,15)(17,18)(20,21)(24,25)(29,30)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;s19;s20;s19s20;;s24;s24;s13s14s23;s21s22s25;s15s26;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;/rC:-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;.8631,7.5104,0;1.7306,6.0079,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;1.7337,8.013,0;2.6012,6.5105,0;-.2181,-2.4652,0;2.2472,-2.6833,0;.866,6.5104,0;-1.7594,-3.756,0;3.5379,-4.2246,0;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;0,6.0104,0;-2.5261,-4.3981,0;4.18,-4.9913,0;3.4731,8.0156,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;.4297,7.7598,0;1.7299,5.5079,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;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;
Duplicates	CHEMBL102386_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102386_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102386_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102386_p0.sdf