CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110530_p7 (11389)

Formula C₂₇H₃₃FN₂

MW 404.57

InChIKey QWEUHAMEWHLOTG-GWWDIVBRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.66

logP 4.9329

PSA 21.05

MR 128.515

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 346.48742

PM7_Total_Energy_ev -4584.63839

PM7_Electronic_Energy_ev -39797.24465

PM7_Dipole_Debye 10.14814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.501

PM7_LUMO_Energy_ev -5.939

PM7_COSMO_Area_square_ang 457.43

PM7_COSMO_Volue_cubic_ang 533.81

PM7_Electron_Affinity_ev 5.939

PM7_Ionization_Energy_ev 14.501

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -10.22

PM7_Electronigativity_ev 10.22

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 12.199065638869422

OPENEYE_Name benzhydryl-[2-[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]ethyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)[NH2+]CCC3CC[NH+](CC3)Cc4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)CC[NH2+]C(c1ccccc1)c1ccccc1

InChI 1/C27H31FN2/c28-26-13-11-23(12-14-26)21-30-19-16-22(17-20-30)15-18-29-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,22,27,29H,15-21H2/p+2/fC27H33FN2/h29-30H/q+2

InChI_3D 1S/C27H31FN2/c28-26-13-11-23(12-14-26)21-30-19-16-22(17-20-30)15-18-29-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,22,27,29H,15-21H2/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,19,20,26,21,22,24,23,15,16,17,18,27,30,29,28/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(24,25)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+FHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s19;s20;s19s20;s15;s23;s25;s16s17;s21s22s24;s26s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s29;s28;s29;/rC:.1667,-6.056,0;5.9327,-1.2273,0;-.0088,-5.0715,0;1.1051,-6.4017,0;6.1082,-2.2118,0;4.9943,-.8816,0;.7618,-4.4261,0;1.8758,-5.7563,0;5.3376,-2.8572,0;4.2236,-1.527,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-1.7718,4.1135,0;1.7081,-4.7652,0;4.3914,-2.5181,0;-3.0671,5.6511,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;3.0497,-3.6417,0;0,2.0104,0;2.4077,-2.875,0;-3.7114,6.4158,0;-.2166,-6.377,0;6.316,-.9063,0;-.4787,-4.9007,0;1.1908,-6.8943,0;6.5782,-2.3826,0;4.9087,-.389,0;.674,-3.9339,0;2.345,-5.9291,0;5.4254,-3.3494,0;3.7545,-1.3542,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.149,-1.7873,0;1.3823,-2.4294,0;3.3707,-4.025,0;2.791,-2.554,0;.3221,2.3928,0;2.0243,-3.196,0;

Duplicates CHEMBL110530_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110530_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110530_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110530_p7.sdf

Formula	C₂₇H₃₃FN₂
MW	404.57
InChIKey	QWEUHAMEWHLOTG-GWWDIVBRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.66
logP	4.9329
PSA	21.05
MR	128.515
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	346.48742
PM7_Total_Energy_ev	-4584.63839
PM7_Electronic_Energy_ev	-39797.24465
PM7_Dipole_Debye	10.14814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.501
PM7_LUMO_Energy_ev	-5.939
PM7_COSMO_Area_square_ang	457.43
PM7_COSMO_Volue_cubic_ang	533.81
PM7_Electron_Affinity_ev	5.939
PM7_Ionization_Energy_ev	14.501
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-10.22
PM7_Electronigativity_ev	10.22
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	12.199065638869422
OPENEYE_Name	benzhydryl-[2-[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]ethyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)[NH2+]CCC3CC[NH+](CC3)Cc4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)CC[NH2+]C(c1ccccc1)c1ccccc1
InChI	1/C27H31FN2/c28-26-13-11-23(12-14-26)21-30-19-16-22(17-20-30)15-18-29-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,22,27,29H,15-21H2/p+2/fC27H33FN2/h29-30H/q+2
InChI_3D	1S/C27H31FN2/c28-26-13-11-23(12-14-26)21-30-19-16-22(17-20-30)15-18-29-27(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-14,22,27,29H,15-21H2/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,19,20,26,21,22,24,23,15,16,17,18,27,30,29,28/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(24,25)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+FHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s19;s20;s19s20;s15;s23;s25;s16s17;s21s22s24;s26s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s29;s28;s29;/rC:.1667,-6.056,0;5.9327,-1.2273,0;-.0088,-5.0715,0;1.1051,-6.4017,0;6.1082,-2.2118,0;4.9943,-.8816,0;.7618,-4.4261,0;1.8758,-5.7563,0;5.3376,-2.8572,0;4.2236,-1.527,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-1.7718,4.1135,0;1.7081,-4.7652,0;4.3914,-2.5181,0;-3.0671,5.6511,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;3.0497,-3.6417,0;0,2.0104,0;2.4077,-2.875,0;-3.7114,6.4158,0;-.2166,-6.377,0;6.316,-.9063,0;-.4787,-4.9007,0;1.1908,-6.8943,0;6.5782,-2.3826,0;4.9087,-.389,0;.674,-3.9339,0;2.345,-5.9291,0;5.4254,-3.3494,0;3.7545,-1.3542,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.149,-1.7873,0;1.3823,-2.4294,0;3.3707,-4.025,0;2.791,-2.554,0;.3221,2.3928,0;2.0243,-3.196,0;
Duplicates	CHEMBL110530_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110530_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110530_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110530_p7.sdf