CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187386_p0 (2529294)

Formula C₂₂H₂₅F₂NO

MW 357.45

InChIKey HYJHQVKMJDLRRC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 4.4218

PSA 23.47

MR 102.819

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.90103

PM7_Total_Energy_ev -4452.12518

PM7_Electronic_Energy_ev -33956.32134

PM7_Dipole_Debye 2.36239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 375

PM7_COSMO_Volue_cubic_ang 441.88

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.532253748389364

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

SMILES c1cc(ccc1CC2CC3CCC(C2)N3CC(c4ccc(cc4)F)O)F

Canonical_SMILES Fc1ccc(cc1)C[C@@H]1C[C@@H]2CC[C@H](C1)N2C[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

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/t16-,20+,21-,22-/m0/s1

AuxInfo 1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.6028,.4642,0;2.3301,-1.2493,0;-3.1765,7.2253,0;-1.4497,7.3941,0;3.5955,.3062,0;3.3228,-1.4073,0;-3.2742,8.2257,0;-1.5475,8.3945,0;1.9751,-.3144,0;-2.2647,6.8146,0;3.9606,-.6303,0;-2.4603,8.8154,0;-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;-2.0701,4.8241,0;-2.1674,5.8193,0;-1.9728,3.8288,0;-1.1721,5.9166,0;4.9481,-.7875,0;-2.5575,9.8107,0;2.4233,.9308,0;2.0146,-1.6371,0;-3.5827,6.9338,0;-.9947,7.1868,0;3.9093,.6954,0;3.5003,-1.8747,0;-3.7301,8.4311,0;-1.14,8.6843,0;-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;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.665,5.7707,0;-.8812,5.51,0;

Duplicates CHEMBL5187386_p0;CHEMBL5209286_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187386_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187386_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187386_p0.sdf

Formula	C₂₂H₂₅F₂NO
MW	357.45
InChIKey	HYJHQVKMJDLRRC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	4.4218
PSA	23.47
MR	102.819
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.90103
PM7_Total_Energy_ev	-4452.12518
PM7_Electronic_Energy_ev	-33956.32134
PM7_Dipole_Debye	2.36239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	375
PM7_COSMO_Volue_cubic_ang	441.88
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.532253748389364
OPENEYE_Name	(1~{R})-1-(4-fluorophenyl)-2-[(1~{R},5~{S})-3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethanol
SMILES	c1cc(ccc1CC2CC3CCC(C2)N3CC(c4ccc(cc4)F)O)F
Canonical_SMILES	Fc1ccc(cc1)C[C@@H]1C[C@@H]2CC[C@H](C1)N2C[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
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/t16-,20+,21-,22-/m0/s1
AuxInfo	1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.6028,.4642,0;2.3301,-1.2493,0;-3.1765,7.2253,0;-1.4497,7.3941,0;3.5955,.3062,0;3.3228,-1.4073,0;-3.2742,8.2257,0;-1.5475,8.3945,0;1.9751,-.3144,0;-2.2647,6.8146,0;3.9606,-.6303,0;-2.4603,8.8154,0;-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;-2.0701,4.8241,0;-2.1674,5.8193,0;-1.9728,3.8288,0;-1.1721,5.9166,0;4.9481,-.7875,0;-2.5575,9.8107,0;2.4233,.9308,0;2.0146,-1.6371,0;-3.5827,6.9338,0;-.9947,7.1868,0;3.9093,.6954,0;3.5003,-1.8747,0;-3.7301,8.4311,0;-1.14,8.6843,0;-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;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.665,5.7707,0;-.8812,5.51,0;
Duplicates	CHEMBL5187386_p0;CHEMBL5209286_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187386_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187386_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187386_p0.sdf