CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111021_s0_p0 (11945)

Formula C₂₈H₃₀FNO₄

MW 463.55

InChIKey NSNNZSICHPTFIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.503

PSA 51.16

MR 132.364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.24404

PM7_Total_Energy_ev -5676.01089

PM7_Electronic_Energy_ev -52606.16351

PM7_Dipole_Debye 4.45385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 447.84

PM7_COSMO_Volue_cubic_ang 556.93

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 2.9524260969976903

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

SMILES c1ccc2c(c1)ccc3c2COC34CCN(CC4)CC(COc5ccc(c6c5OCCC6)F)O

Canonical_SMILES O[C@H](CN1CC[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

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/t20-/m1/s1

AuxInfo 1/0/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)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.3407,9.5669,0;-7.0096,8.8235,0;-5.3625,9.3593,0;-6.7002,7.8725,0;-4.0749,8.2008,0;-3.7656,7.2498,0;0,1.0057,0;;-5.0531,8.4084,0;-5.722,7.665,0;-4.4344,6.5065,0;-5.4127,6.714,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;.868,-.4978,0;2.6026,-.5032,0;-5.9124,5.8478,0;3.4761,-.0036,0;-4.3292,4.512,0;-3.4637,6.0123,0;-3.463,4.0123,0;-2.5975,5.5126,0;3.4774,1.0034,0;-4.3296,5.512,0;-1.731,4.0129,0;.0014,3.0135,0;-.8648,3.5132,0;-2.5972,4.5126,0;2.6052,1.5109,0;-5.243,5.1049,0;-.3651,4.3794,0;.8676,2.5138,0;.8675,-1.4978,0;-6.4954,10.0423,0;-7.4987,8.9273,0;-5.0281,9.731,0;-7.0347,7.5009,0;-3.7405,8.5725,0;-3.2765,7.1461,0;-.4338,1.2544,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;-6.2468,5.4761,0;-6.317,6.1416,0;3.9687,.0821,0;3.6456,-.474,0;-4.5001,4.0421,0;-4.8216,4.5986,0;-3.7852,6.3952,0;-3.1424,6.3954,0;-3.1415,3.6294,0;-3.7843,3.6291,0;-2.4267,5.9825,0;-2.1051,5.4259,0;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;

Duplicates CHEMBL111021_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111021_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111021_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111021_s0_p0.sdf

Formula	C₂₈H₃₀FNO₄
MW	463.55
InChIKey	NSNNZSICHPTFIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.503
PSA	51.16
MR	132.364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.24404
PM7_Total_Energy_ev	-5676.01089
PM7_Electronic_Energy_ev	-52606.16351
PM7_Dipole_Debye	4.45385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	447.84
PM7_COSMO_Volue_cubic_ang	556.93
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	2.9524260969976903
OPENEYE_Name	(2~{R})-1-(5-fluorochroman-8-yl)oxy-3-spiro[1~{H}-benzo[e]isobenzofuran-3,4'-piperidine]-1'-yl-propan-2-ol
SMILES	c1ccc2c(c1)ccc3c2COC34CCN(CC4)CC(COc5ccc(c6c5OCCC6)F)O
Canonical_SMILES	O[C@H](CN1CC[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
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/t20-/m1/s1
AuxInfo	1/0/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)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.3407,9.5669,0;-7.0096,8.8235,0;-5.3625,9.3593,0;-6.7002,7.8725,0;-4.0749,8.2008,0;-3.7656,7.2498,0;0,1.0057,0;;-5.0531,8.4084,0;-5.722,7.665,0;-4.4344,6.5065,0;-5.4127,6.714,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;.868,-.4978,0;2.6026,-.5032,0;-5.9124,5.8478,0;3.4761,-.0036,0;-4.3292,4.512,0;-3.4637,6.0123,0;-3.463,4.0123,0;-2.5975,5.5126,0;3.4774,1.0034,0;-4.3296,5.512,0;-1.731,4.0129,0;.0014,3.0135,0;-.8648,3.5132,0;-2.5972,4.5126,0;2.6052,1.5109,0;-5.243,5.1049,0;-.3651,4.3794,0;.8676,2.5138,0;.8675,-1.4978,0;-6.4954,10.0423,0;-7.4987,8.9273,0;-5.0281,9.731,0;-7.0347,7.5009,0;-3.7405,8.5725,0;-3.2765,7.1461,0;-.4338,1.2544,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;-6.2468,5.4761,0;-6.317,6.1416,0;3.9687,.0821,0;3.6456,-.474,0;-4.5001,4.0421,0;-4.8216,4.5986,0;-3.7852,6.3952,0;-3.1424,6.3954,0;-3.1415,3.6294,0;-3.7843,3.6291,0;-2.4267,5.9825,0;-2.1051,5.4259,0;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;
Duplicates	CHEMBL111021_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111021_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111021_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111021_s0_p0.sdf