CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187386_p7 (2529295)

Formula C₂₂H₂₆F₂NO

MW 358.45

InChIKey HYJHQVKMJDLRRC-HXDOOBOWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 4.636

PSA 24.67

MR 103.782

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.87529

PM7_Total_Energy_ev -4459.78958

PM7_Electronic_Energy_ev -34504.84986

PM7_Dipole_Debye 5.71096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.963

PM7_LUMO_Energy_ev -3.465

PM7_COSMO_Area_square_ang 372.63

PM7_COSMO_Volue_cubic_ang 439.37

PM7_Electron_Affinity_ev 3.465

PM7_Ionization_Energy_ev 11.963

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -7.714

PM7_Electronigativity_ev 7.714

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 7.002329489291598

OPENEYE_Name (1~{R})-1-(4-fluorophenyl)-2-[(1~{R},5~{S})-3-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-8-yl]ethanol

SMILES c1cc(ccc1CC2CC3CCC(C2)[NH+]3CC(c4ccc(cc4)F)O)F

Canonical_SMILES Fc1ccc(cc1)C[C@@H]1C[C@@H]2CC[C@H](C1)[N@H+]2C[C@@H](c1ccc(cc1)F)O

InChI 1/C22H25F2NO/c23-18-5-1-15(2-6-18)11-16-12-20-9-10-21(13-16)25(20)14-22(26)17-3-7-19(24)8-4-17/h1-8,16,20-22,26H,9-14H2/p+1/fC22H26F2NO/h25H/q+1

InChI_3D 1S/C22H25F2NO/c23-18-5-1-15(2-6-18)11-16-12-20-9-10-21(13-16)25(20)14-22(26)17-3-7-19(24)8-4-17/h1-8,16,20-22,26H,9-14H2/p+1/t16-,20+,21-,22-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,20,15,16,21,9,17,10,11,12,18,19,22,25,26,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;;;s15s16;s13s15;s14s16;s9s17;;s10s21;s18s19s21;s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s24;s23;/rC:2.6028,.4642,0;2.3301,-1.2493,0;-5.4751,4.6766,0;-4.673,6.2151,0;3.5955,.3062,0;3.3228,-1.4073,0;-6.3664,5.1414,0;-5.5643,6.6798,0;1.9751,-.3144,0;-4.6329,5.2158,0;3.9606,-.6303,0;-6.4155,6.1453,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;.9876,-.1572,0;-2.8595,4.2911,0;-3.7462,4.7535,0;-1.9728,3.8288,0;-3.2839,5.6402,0;4.9481,-.7875,0;-7.3022,6.6077,0;2.4233,.9308,0;2.0146,-1.6371,0;-5.4529,4.1771,0;-4.2507,6.4828,0;3.9093,.6954,0;3.5003,-1.8747,0;-6.7875,4.8718,0;-5.5843,7.1794,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;.909,-.651,0;1.0662,.3366,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-3.9774,4.3101,0;-2.7843,5.6617,0;-1.5826,4.1415,0;

Duplicates CHEMBL5187386_p7;CHEMBL5209286_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187386_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187386_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187386_p7.sdf

Formula	C₂₂H₂₆F₂NO
MW	358.45
InChIKey	HYJHQVKMJDLRRC-HXDOOBOWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	4.636
PSA	24.67
MR	103.782
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.87529
PM7_Total_Energy_ev	-4459.78958
PM7_Electronic_Energy_ev	-34504.84986
PM7_Dipole_Debye	5.71096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.963
PM7_LUMO_Energy_ev	-3.465
PM7_COSMO_Area_square_ang	372.63
PM7_COSMO_Volue_cubic_ang	439.37
PM7_Electron_Affinity_ev	3.465
PM7_Ionization_Energy_ev	11.963
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-7.714
PM7_Electronigativity_ev	7.714
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	7.002329489291598
OPENEYE_Name	(1~{R})-1-(4-fluorophenyl)-2-[(1~{R},5~{S})-3-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-8-yl]ethanol
SMILES	c1cc(ccc1CC2CC3CCC(C2)[NH+]3CC(c4ccc(cc4)F)O)F
Canonical_SMILES	Fc1ccc(cc1)C[C@@H]1C[C@@H]2CC[C@H](C1)[N@H+]2C[C@@H](c1ccc(cc1)F)O
InChI	1/C22H25F2NO/c23-18-5-1-15(2-6-18)11-16-12-20-9-10-21(13-16)25(20)14-22(26)17-3-7-19(24)8-4-17/h1-8,16,20-22,26H,9-14H2/p+1/fC22H26F2NO/h25H/q+1
InChI_3D	1S/C22H25F2NO/c23-18-5-1-15(2-6-18)11-16-12-20-9-10-21(13-16)25(20)14-22(26)17-3-7-19(24)8-4-17/h1-8,16,20-22,26H,9-14H2/p+1/t16-,20+,21-,22-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,20,15,16,21,9,17,10,11,12,18,19,22,25,26,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;;;s15s16;s13s15;s14s16;s9s17;;s10s21;s18s19s21;s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s24;s23;/rC:2.6028,.4642,0;2.3301,-1.2493,0;-5.4751,4.6766,0;-4.673,6.2151,0;3.5955,.3062,0;3.3228,-1.4073,0;-6.3664,5.1414,0;-5.5643,6.6798,0;1.9751,-.3144,0;-4.6329,5.2158,0;3.9606,-.6303,0;-6.4155,6.1453,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;.9876,-.1572,0;-2.8595,4.2911,0;-3.7462,4.7535,0;-1.9728,3.8288,0;-3.2839,5.6402,0;4.9481,-.7875,0;-7.3022,6.6077,0;2.4233,.9308,0;2.0146,-1.6371,0;-5.4529,4.1771,0;-4.2507,6.4828,0;3.9093,.6954,0;3.5003,-1.8747,0;-6.7875,4.8718,0;-5.5843,7.1794,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;.909,-.651,0;1.0662,.3366,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-3.9774,4.3101,0;-2.7843,5.6617,0;-1.5826,4.1415,0;
Duplicates	CHEMBL5187386_p7;CHEMBL5209286_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187386_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187386_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187386_p7.sdf