CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102386_p7 (2535)

Formula C₂₇H₂₉ClF₂NO

MW 456.98

InChIKey AVVPKERRLYTNNY-ULOJVLCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.46

logP 7.0833

PSA 13.67

MR 130.95

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.51522

PM7_Total_Energy_ev -5380.72504

PM7_Electronic_Energy_ev -46762.60092

PM7_Dipole_Debye 14.79029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.881

PM7_LUMO_Energy_ev -3.511

PM7_COSMO_Area_square_ang 460.81

PM7_COSMO_Volue_cubic_ang 558.43

PM7_Electron_Affinity_ev 3.511

PM7_Ionization_Energy_ev 11.881

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -7.696

PM7_Electronigativity_ev 7.696

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 7.0762743130227

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

SMILES c1cc(ccc1C(c2ccc(cc2)F)C3CC[NH+](CC3)CCCOc4ccc(cc4)Cl)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](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/p+1/fC27H29ClF2NO/h31H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-3.3668,7.3464,0;-1.7352,6.7562,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-3.0248,8.2916,0;-1.3933,7.7014,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.7202,6.5835,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-2.0363,8.474,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-1.6962,9.4143,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-3.8589,7.2579,0;-1.4136,6.3733,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL102386_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102386_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102386_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102386_p7.sdf

Formula	C₂₇H₂₉ClF₂NO
MW	456.98
InChIKey	AVVPKERRLYTNNY-ULOJVLCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.46
logP	7.0833
PSA	13.67
MR	130.95
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.51522
PM7_Total_Energy_ev	-5380.72504
PM7_Electronic_Energy_ev	-46762.60092
PM7_Dipole_Debye	14.79029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.881
PM7_LUMO_Energy_ev	-3.511
PM7_COSMO_Area_square_ang	460.81
PM7_COSMO_Volue_cubic_ang	558.43
PM7_Electron_Affinity_ev	3.511
PM7_Ionization_Energy_ev	11.881
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-7.696
PM7_Electronigativity_ev	7.696
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	7.0762743130227
OPENEYE_Name	4-[bis(4-fluorophenyl)methyl]-1-[3-(4-chlorophenoxy)propyl]piperidin-1-ium
SMILES	c1cc(ccc1C(c2ccc(cc2)F)C3CC[NH+](CC3)CCCOc4ccc(cc4)Cl)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](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/p+1/fC27H29ClF2NO/h31H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-3.3668,7.3464,0;-1.7352,6.7562,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-3.0248,8.2916,0;-1.3933,7.7014,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.7202,6.5835,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-2.0363,8.474,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-3.0604,5.6431,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-1.6962,9.4143,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-3.8589,7.2579,0;-1.4136,6.3733,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL102386_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102386_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102386_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102386_p7.sdf