CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103587_p7 (3695)

Formula C₃₀H₃₀F₂NO

MW 458.57

InChIKey BTKJGCVHYCJIGL-QQGRBSCBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 3

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 7.4

logP 7.193

PSA 13.67

MR 138.639

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.33076

PM7_Total_Energy_ev -5495.35231

PM7_Electronic_Energy_ev -51541.24766

PM7_Dipole_Debye 12.86307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.526

PM7_LUMO_Energy_ev -3.766

PM7_COSMO_Area_square_ang 434.86

PM7_COSMO_Volue_cubic_ang 576.37

PM7_Electron_Affinity_ev 3.766

PM7_Ionization_Energy_ev 11.526

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -7.646

PM7_Electronigativity_ev 7.646

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 7.533674742268041

OPENEYE_Name 4-[bis(4-fluorophenyl)methyl]-1-[2-(1-naphthyloxy)ethyl]piperidin-1-ium

SMILES c1ccc2c(c1)cccc2OCC[NH+]3CCC(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCOc1cccc2c1cccc2

InChI 1/C30H29F2NO/c31-26-12-8-23(9-13-26)30(24-10-14-27(32)15-11-24)25-16-18-33(19-17-25)20-21-34-29-7-3-5-22-4-1-2-6-28(22)29/h1-15,25,30H,16-21H2/p+1/fC30H30F2NO/h33H/q+1

InChI_3D 1S/C30H29F2NO/c31-26-12-8-23(9-13-26)30(24-10-14-27(32)15-11-24)25-16-18-33(19-17-25)20-21-34-29-7-3-5-22-4-1-2-6-28(22)29/h1-15,25,30H,16-21H2/p+1

AuxInfo 1/1/N:1,2,3,4,6,5,11,7,8,9,10,12,13,14,15,23,24,25,26,28,29,16,18,19,27,21,22,17,20,30,33,34,31,32/E:(8,9,10,11)(12,13,14,15)(16,17)(18,19)(23,24)(26,27)(31,32)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;s3;d7;s8;d9;s10;d4s6;d5s16;s7d8;s9d10;d11s17;s12d13;s14d15;;;s23;s24;s23s24;;s28;s18s19s27;s25s26s28;s20s29;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;s31;/rC:-4.0137,8.1206,0;-4.3533,7.1739,0;-.7437,6.9452,0;-3.0287,8.2961,0;-3.7078,6.4029,0;-1.3944,7.711,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.0845,5.999,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-2.3786,7.534,0;-2.7194,6.5878,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.0759,5.8187,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-1.7718,4.1135,0;1.1236,-1.3417,0;0,2.0104,0;-2.4161,4.8783,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-4.3363,8.5026,0;-4.8455,7.0863,0;-.2517,7.0344,0;-2.86,8.7668,0;-3.8766,5.9323,0;-1.2256,8.1816,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-.7614,5.6174,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL103587_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103587_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103587_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103587_p7.sdf

Formula	C₃₀H₃₀F₂NO
MW	458.57
InChIKey	BTKJGCVHYCJIGL-QQGRBSCBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	3
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	7.4
logP	7.193
PSA	13.67
MR	138.639
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.33076
PM7_Total_Energy_ev	-5495.35231
PM7_Electronic_Energy_ev	-51541.24766
PM7_Dipole_Debye	12.86307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.526
PM7_LUMO_Energy_ev	-3.766
PM7_COSMO_Area_square_ang	434.86
PM7_COSMO_Volue_cubic_ang	576.37
PM7_Electron_Affinity_ev	3.766
PM7_Ionization_Energy_ev	11.526
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-7.646
PM7_Electronigativity_ev	7.646
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	7.533674742268041
OPENEYE_Name	4-[bis(4-fluorophenyl)methyl]-1-[2-(1-naphthyloxy)ethyl]piperidin-1-ium
SMILES	c1ccc2c(c1)cccc2OCC[NH+]3CCC(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)[C@@H]1CC[N@H+](CC1)CCOc1cccc2c1cccc2
InChI	1/C30H29F2NO/c31-26-12-8-23(9-13-26)30(24-10-14-27(32)15-11-24)25-16-18-33(19-17-25)20-21-34-29-7-3-5-22-4-1-2-6-28(22)29/h1-15,25,30H,16-21H2/p+1/fC30H30F2NO/h33H/q+1
InChI_3D	1S/C30H29F2NO/c31-26-12-8-23(9-13-26)30(24-10-14-27(32)15-11-24)25-16-18-33(19-17-25)20-21-34-29-7-3-5-22-4-1-2-6-28(22)29/h1-15,25,30H,16-21H2/p+1
AuxInfo	1/1/N:1,2,3,4,6,5,11,7,8,9,10,12,13,14,15,23,24,25,26,28,29,16,18,19,27,21,22,17,20,30,33,34,31,32/E:(8,9,10,11)(12,13,14,15)(16,17)(18,19)(23,24)(26,27)(31,32)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;s3;d7;s8;d9;s10;d4s6;d5s16;s7d8;s9d10;d11s17;s12d13;s14d15;;;s23;s24;s23s24;;s28;s18s19s27;s25s26s28;s20s29;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s29;s29;s30;s31;/rC:-4.0137,8.1206,0;-4.3533,7.1739,0;-.7437,6.9452,0;-3.0287,8.2961,0;-3.7078,6.4029,0;-1.3944,7.711,0;-1.1565,-2.1196,0;-.0425,-3.4497,0;1.9015,-3.6217,0;3.2317,-2.5078,0;-1.0845,5.999,0;-1.9271,-2.765,0;-.8132,-4.0951,0;2.5469,-4.3924,0;3.877,-3.2784,0;-2.3786,7.534,0;-2.7194,6.5878,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-2.0759,5.8187,0;-1.7594,-3.756,0;3.5379,-4.2246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-1.7718,4.1135,0;1.1236,-1.3417,0;0,2.0104,0;-2.4161,4.8783,0;-2.5261,-4.3981,0;4.18,-4.9913,0;-4.3363,8.5026,0;-4.8455,7.0863,0;-.2517,7.0344,0;-2.86,8.7668,0;-3.8766,5.9323,0;-1.2256,8.1816,0;-1.2421,-1.627,0;.4274,-3.6205,0;1.4089,-3.7074,0;3.4024,-2.0378,0;-.7614,5.6174,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL103587_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103587_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103587_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103587_p7.sdf