CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111021_s0_p7 (11946)

Formula C₂₈H₃₁FNO₄

MW 464.56

InChIKey NSNNZSICHPTFIP-BMJVSTPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.7172

PSA 52.36

MR 133.327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.877

PM7_Total_Energy_ev -5683.9197

PM7_Electronic_Energy_ev -54459.84882

PM7_Dipole_Debye 7.47619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.002

PM7_LUMO_Energy_ev -3.153

PM7_COSMO_Area_square_ang 434.26

PM7_COSMO_Volue_cubic_ang 557.37

PM7_Electron_Affinity_ev 3.153

PM7_Ionization_Energy_ev 11.002

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -7.0775

PM7_Electronigativity_ev 7.0775

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 6.381832876799592

OPENEYE_Name (2~{R})-1-(5-fluorochroman-8-yl)oxy-3-spiro[1~{H}-benzo[e]isobenzofuran-3,4'-piperidin-1-ium]-1'-yl-propan-2-ol

SMILES c1ccc2c(c1)ccc3c2COC34CC[NH+](CC4)CC(COc5ccc(c6c5OCCC6)F)O

Canonical_SMILES O[C@H](C[N@@H+]1CC[C@@]2(CC1)OCc1c2ccc2c1cccc2)COc1ccc(c2c1OCCC2)F

InChI 1/C28H30FNO4/c29-25-9-10-26(27-22(25)6-3-15-32-27)33-17-20(31)16-30-13-11-28(12-14-30)24-8-7-19-4-1-2-5-21(19)23(24)18-34-28/h1-2,4-5,7-10,20,31H,3,6,11-18H2/p+1/fC28H31FNO4/h30H/q+1

InChI_3D 1S/C28H30FNO4/c29-25-9-10-26(27-22(25)6-3-15-32-27)33-17-20(31)16-30-13-11-28(12-14-30)24-8-7-19-4-1-2-5-21(19)23(24)18-34-28/h1-2,4-5,7-10,20,31H,3,6,11-18H2/p+1/t20-/m1/s1

AuxInfo 1/1/N:1,2,19,3,4,17,5,6,8,7,20,21,22,23,24,26,27,18,9,28,10,13,12,11,16,15,14,25,34,29,32,30,33,31/E:(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3s5;d4s9;s6;s10d11;;s13;s7d14;s8d13;s13;s12;s17;;;s20;s21;s19;s11s20s21;;;s26s27;s22s23s26;s14s24;s18s25;s28;s15s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s32;s29;/rC:-2.8657,11.1655,0;-3.8559,11.026,0;-2.2498,10.3777,0;-4.2302,10.0986,0;-2.0081,8.6626,0;-2.3824,7.7353,0;0,1.0057,0;;-2.624,9.4504,0;-3.6143,9.3108,0;-3.3726,7.5957,0;-3.9885,8.3835,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;.868,-.4978,0;2.6026,-.5032,0;-4.9281,8.0412,0;3.4761,-.0036,0;-4.574,6.0002,0;-2.9466,6.5932,0;-4.2317,5.0607,0;-2.6043,5.6536,0;3.4774,1.0034,0;-3.9315,6.7665,0;-1.731,4.0129,0;.0014,3.0135,0;-.8648,3.5132,0;-3.2468,4.8874,0;2.6052,1.5109,0;-4.8929,7.0418,0;-.3651,4.3794,0;.8676,2.5138,0;.8675,-1.4978,0;-2.6786,11.6291,0;-4.1639,11.4198,0;-1.7547,10.4474,0;-4.7253,10.0289,0;-1.513,8.7323,0;-2.0744,7.3414,0;-.4338,1.2544,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;-5.4232,7.9714,0;-5.0492,8.5263,0;3.9687,.0821,0;3.6456,-.474,0;-5.0069,5.7501,0;-4.8956,6.3831,0;-2.9468,7.0932,0;-2.4543,6.6802,0;-4.2315,4.5607,0;-4.724,4.9737,0;-2.1714,5.9038,0;-2.2828,5.2707,0;3.6497,1.4728,0;3.9696,.9156,0;-1.9808,3.5798,0;-1.4811,4.446,0;.2513,3.4466,0;-.2484,2.5804,0;-1.1146,3.0801,0;-.6152,4.8123,0;-3.4177,4.4174,0;

Duplicates CHEMBL111021_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111021_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111021_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111021_s0_p7.sdf

Formula	C₂₈H₃₁FNO₄
MW	464.56
InChIKey	NSNNZSICHPTFIP-BMJVSTPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.7172
PSA	52.36
MR	133.327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.877
PM7_Total_Energy_ev	-5683.9197
PM7_Electronic_Energy_ev	-54459.84882
PM7_Dipole_Debye	7.47619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.002
PM7_LUMO_Energy_ev	-3.153
PM7_COSMO_Area_square_ang	434.26
PM7_COSMO_Volue_cubic_ang	557.37
PM7_Electron_Affinity_ev	3.153
PM7_Ionization_Energy_ev	11.002
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-7.0775
PM7_Electronigativity_ev	7.0775
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	6.381832876799592
OPENEYE_Name	(2~{R})-1-(5-fluorochroman-8-yl)oxy-3-spiro[1~{H}-benzo[e]isobenzofuran-3,4'-piperidin-1-ium]-1'-yl-propan-2-ol
SMILES	c1ccc2c(c1)ccc3c2COC34CC[NH+](CC4)CC(COc5ccc(c6c5OCCC6)F)O
Canonical_SMILES	O[C@H](C[N@@H+]1CC[C@@]2(CC1)OCc1c2ccc2c1cccc2)COc1ccc(c2c1OCCC2)F
InChI	1/C28H30FNO4/c29-25-9-10-26(27-22(25)6-3-15-32-27)33-17-20(31)16-30-13-11-28(12-14-30)24-8-7-19-4-1-2-5-21(19)23(24)18-34-28/h1-2,4-5,7-10,20,31H,3,6,11-18H2/p+1/fC28H31FNO4/h30H/q+1
InChI_3D	1S/C28H30FNO4/c29-25-9-10-26(27-22(25)6-3-15-32-27)33-17-20(31)16-30-13-11-28(12-14-30)24-8-7-19-4-1-2-5-21(19)23(24)18-34-28/h1-2,4-5,7-10,20,31H,3,6,11-18H2/p+1/t20-/m1/s1
AuxInfo	1/1/N:1,2,19,3,4,17,5,6,8,7,20,21,22,23,24,26,27,18,9,28,10,13,12,11,16,15,14,25,34,29,32,30,33,31/E:(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3s5;d4s9;s6;s10d11;;s13;s7d14;s8d13;s13;s12;s17;;;s20;s21;s19;s11s20s21;;;s26s27;s22s23s26;s14s24;s18s25;s28;s15s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s32;s29;/rC:-2.8657,11.1655,0;-3.8559,11.026,0;-2.2498,10.3777,0;-4.2302,10.0986,0;-2.0081,8.6626,0;-2.3824,7.7353,0;0,1.0057,0;;-2.624,9.4504,0;-3.6143,9.3108,0;-3.3726,7.5957,0;-3.9885,8.3835,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;.868,-.4978,0;2.6026,-.5032,0;-4.9281,8.0412,0;3.4761,-.0036,0;-4.574,6.0002,0;-2.9466,6.5932,0;-4.2317,5.0607,0;-2.6043,5.6536,0;3.4774,1.0034,0;-3.9315,6.7665,0;-1.731,4.0129,0;.0014,3.0135,0;-.8648,3.5132,0;-3.2468,4.8874,0;2.6052,1.5109,0;-4.8929,7.0418,0;-.3651,4.3794,0;.8676,2.5138,0;.8675,-1.4978,0;-2.6786,11.6291,0;-4.1639,11.4198,0;-1.7547,10.4474,0;-4.7253,10.0289,0;-1.513,8.7323,0;-2.0744,7.3414,0;-.4338,1.2544,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;-5.4232,7.9714,0;-5.0492,8.5263,0;3.9687,.0821,0;3.6456,-.474,0;-5.0069,5.7501,0;-4.8956,6.3831,0;-2.9468,7.0932,0;-2.4543,6.6802,0;-4.2315,4.5607,0;-4.724,4.9737,0;-2.1714,5.9038,0;-2.2828,5.2707,0;3.6497,1.4728,0;3.9696,.9156,0;-1.9808,3.5798,0;-1.4811,4.446,0;.2513,3.4466,0;-.2484,2.5804,0;-1.1146,3.0801,0;-.6152,4.8123,0;-3.4177,4.4174,0;
Duplicates	CHEMBL111021_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111021_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111021_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111021_s0_p7.sdf