CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100249_p7 (272)

Formula C₂₇H₃₀F₂NO

MW 422.54

InChIKey NFBYPQJXZYCVMG-BSRGMDHENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

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 6.84

logP 6.4299

PSA 13.67

MR 125.94

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.17935

PM7_Total_Energy_ev -5127.2759

PM7_Electronic_Energy_ev -44741.54475

PM7_Dipole_Debye 14.02521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.858

PM7_LUMO_Energy_ev -3.416

PM7_COSMO_Area_square_ang 439.56

PM7_COSMO_Volue_cubic_ang 536.11

PM7_Electron_Affinity_ev 3.416

PM7_Ionization_Energy_ev 11.858

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -7.637

PM7_Electronigativity_ev 7.637

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 6.908762023217247

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

SMILES c1ccc(cc1)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCCOc1ccccc1

InChI 1/C27H29F2NO/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-31-26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2/p+1/fC27H30F2NO/h30H/q+1

InChI_3D 1S/C27H29F2NO/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-31-26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2/p+1

AuxInfo 1/1/N:1,2,3,24,8,9,4,5,6,7,10,11,12,13,19,20,25,21,22,26,14,15,23,17,18,16,27,30,31,28,29/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(24,25)(28,29)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;;;s19;s20;s19s20;;s24;s24;s14s15s23;s21s22s25;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:-2.0363,8.474,0;-1.3898,7.711,0;-3.0213,8.3012,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.7318,6.7658,0;-3.3633,7.356,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.7202,6.5835,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.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;-1.8663,8.9441,0;-.8977,7.7995,0;-3.3429,8.6841,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-1.4085,6.3843,0;-3.8558,7.2696,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-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 CHEMBL100249_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100249_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100249_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100249_p7.sdf

Formula	C₂₇H₃₀F₂NO
MW	422.54
InChIKey	NFBYPQJXZYCVMG-BSRGMDHENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
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	6.84
logP	6.4299
PSA	13.67
MR	125.94
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.17935
PM7_Total_Energy_ev	-5127.2759
PM7_Electronic_Energy_ev	-44741.54475
PM7_Dipole_Debye	14.02521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.858
PM7_LUMO_Energy_ev	-3.416
PM7_COSMO_Area_square_ang	439.56
PM7_COSMO_Volue_cubic_ang	536.11
PM7_Electron_Affinity_ev	3.416
PM7_Ionization_Energy_ev	11.858
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-7.637
PM7_Electronigativity_ev	7.637
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	6.908762023217247
OPENEYE_Name	4-[bis(4-fluorophenyl)methyl]-1-(3-phenoxypropyl)piperidin-1-ium
SMILES	c1ccc(cc1)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCCOc1ccccc1
InChI	1/C27H29F2NO/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-31-26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2/p+1/fC27H30F2NO/h30H/q+1
InChI_3D	1S/C27H29F2NO/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-31-26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2/p+1
AuxInfo	1/1/N:1,2,3,24,8,9,4,5,6,7,10,11,12,13,19,20,25,21,22,26,14,15,23,17,18,16,27,30,31,28,29/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(24,25)(28,29)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7;d8s9;s10d11;s12d13;;;s19;s20;s19s20;;s24;s24;s14s15s23;s21s22s25;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:-2.0363,8.474,0;-1.3898,7.711,0;-3.0213,8.3012,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.7318,6.7658,0;-3.3633,7.356,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.7202,6.5835,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.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;-1.8663,8.9441,0;-.8977,7.7995,0;-3.3429,8.6841,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-1.4085,6.3843,0;-3.8558,7.2696,0;-2.3963,-2.5921,0;-.7254,-4.5874,0;2.374,-4.8615,0;4.3693,-3.1906,0;-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	CHEMBL100249_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100249_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100249_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100249_p7.sdf