CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111713_s0_p0 (12791)

Formula C₂₈H₂₈FNO₄

MW 461.53

InChIKey ZAPJYPXIPRXXNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.3069

PSA 59

MR 131.259

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.43581

PM7_Total_Energy_ev -5649.33297

PM7_Electronic_Energy_ev -50915.89321

PM7_Dipole_Debye 4.27292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 448.54

PM7_COSMO_Volue_cubic_ang 550.67

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 2.962605332223787

OPENEYE_Name 4-fluoro-7-[(2~{R})-2-hydroxy-3-spiro[1~{H}-benzo[e]isobenzofuran-3,4'-piperidine]-1'-yl-propoxy]indan-1-one

SMILES c1ccc2c(c1)ccc3c2COC34CCN(CC4)CC(COc5ccc(c6c5C(=O)CC6)F)O

Canonical_SMILES O[C@H](CN1CC[C@]2(CC1)OCc1c2ccc2c1cccc2)COc1ccc(c2c1C(=O)CC2)F

InChI 1/C28H28FNO4/c29-24-8-10-26(27-21(24)6-9-25(27)32)33-16-19(31)15-30-13-11-28(12-14-30)23-7-5-18-3-1-2-4-20(18)22(23)17-34-28/h1-5,7-8,10,19,31H,6,9,11-17H2

InChI_3D 1S/C28H28FNO4/c29-24-8-10-26(27-21(24)6-9-25(27)32)33-16-19(31)15-30-13-11-28(12-14-30)23-7-5-18-3-1-2-4-20(18)22(23)17-34-28/h1-5,7-8,10,19,31H,6,9,11-17H2/t19-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,18,6,8,20,7,21,22,23,24,26,27,19,9,28,10,14,13,12,16,17,15,11,25,34,29,32,30,33,31/E:(11,12)(13,14)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3s5;d4s9;;s6;s10d12;s11;s7d11;s8d14;s11;s14;s13;s17s18;;;s21;s22;s12s21s22;;;s26s27;s23s24s26;d17;s19s25;s28;s15s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s32;/rC:-6.3424,-8.5494,0;-7.0111,-7.8059,0;-5.3642,-8.3421,0;-6.7016,-6.855,0;-4.0763,-7.1838,0;-3.7668,-6.233,0;;0,1.0058,0;-5.0546,-7.3912,0;-5.7233,-6.6477,0;1.736,-.0013,0;-4.4355,-5.4894,0;-5.4138,-5.6968,0;1.736,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-5.9133,-4.8305,0;3.2858,.5022,0;-4.3298,-3.495,0;-3.4647,-4.9955,0;-3.4635,-2.9955,0;-2.5984,-4.4959,0;-4.3304,-4.495,0;-1.7315,-2.9964,0;.0011,-1.9974,0;-.8652,-2.4969,0;-2.5978,-3.4959,0;3.0028,-1.2637,0;-5.2437,-4.0877,0;-.3657,-3.3632,0;.8674,-1.4979,0;.868,2.5137,0;-6.4972,-9.0249,0;-7.5003,-7.9096,0;-5.0298,-8.7138,0;-7.0359,-6.4833,0;-3.742,-7.5556,0;-3.2777,-6.1293,0;-.4327,-.2506,0;-.4337,1.2545,0;2.4905,1.7736,0;3.1268,1.5668,0;-6.2476,-4.4587,0;-6.3179,-5.1241,0;3.6573,.8368,0;3.6574,.1676,0;-4.5006,-3.025,0;-4.8223,-3.5815,0;-3.7863,-5.3783,0;-3.1435,-5.3787,0;-3.1419,-2.6126,0;-3.7847,-2.6123,0;-2.4276,-4.9659,0;-2.1059,-4.4094,0;-1.9812,-2.5633,0;-1.4817,-3.4296,0;.2509,-2.4306,0;-.2486,-1.5643,0;-1.1149,-2.0638,0;-.6159,-3.7961,0;

Duplicates CHEMBL111713_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111713_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111713_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111713_s0_p0.sdf

Formula	C₂₈H₂₈FNO₄
MW	461.53
InChIKey	ZAPJYPXIPRXXNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.3069
PSA	59
MR	131.259
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.43581
PM7_Total_Energy_ev	-5649.33297
PM7_Electronic_Energy_ev	-50915.89321
PM7_Dipole_Debye	4.27292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	448.54
PM7_COSMO_Volue_cubic_ang	550.67
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	2.962605332223787
OPENEYE_Name	4-fluoro-7-[(2~{R})-2-hydroxy-3-spiro[1~{H}-benzo[e]isobenzofuran-3,4'-piperidine]-1'-yl-propoxy]indan-1-one
SMILES	c1ccc2c(c1)ccc3c2COC34CCN(CC4)CC(COc5ccc(c6c5C(=O)CC6)F)O
Canonical_SMILES	O[C@H](CN1CC[C@]2(CC1)OCc1c2ccc2c1cccc2)COc1ccc(c2c1C(=O)CC2)F
InChI	1/C28H28FNO4/c29-24-8-10-26(27-21(24)6-9-25(27)32)33-16-19(31)15-30-13-11-28(12-14-30)23-7-5-18-3-1-2-4-20(18)22(23)17-34-28/h1-5,7-8,10,19,31H,6,9,11-17H2
InChI_3D	1S/C28H28FNO4/c29-24-8-10-26(27-21(24)6-9-25(27)32)33-16-19(31)15-30-13-11-28(12-14-30)23-7-5-18-3-1-2-4-20(18)22(23)17-34-28/h1-5,7-8,10,19,31H,6,9,11-17H2/t19-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,18,6,8,20,7,21,22,23,24,26,27,19,9,28,10,14,13,12,16,17,15,11,25,34,29,32,30,33,31/E:(11,12)(13,14)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3s5;d4s9;;s6;s10d12;s11;s7d11;s8d14;s11;s14;s13;s17s18;;;s21;s22;s12s21s22;;;s26s27;s23s24s26;d17;s19s25;s28;s15s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s32;/rC:-6.3424,-8.5494,0;-7.0111,-7.8059,0;-5.3642,-8.3421,0;-6.7016,-6.855,0;-4.0763,-7.1838,0;-3.7668,-6.233,0;;0,1.0058,0;-5.0546,-7.3912,0;-5.7233,-6.6477,0;1.736,-.0013,0;-4.4355,-5.4894,0;-5.4138,-5.6968,0;1.736,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-5.9133,-4.8305,0;3.2858,.5022,0;-4.3298,-3.495,0;-3.4647,-4.9955,0;-3.4635,-2.9955,0;-2.5984,-4.4959,0;-4.3304,-4.495,0;-1.7315,-2.9964,0;.0011,-1.9974,0;-.8652,-2.4969,0;-2.5978,-3.4959,0;3.0028,-1.2637,0;-5.2437,-4.0877,0;-.3657,-3.3632,0;.8674,-1.4979,0;.868,2.5137,0;-6.4972,-9.0249,0;-7.5003,-7.9096,0;-5.0298,-8.7138,0;-7.0359,-6.4833,0;-3.742,-7.5556,0;-3.2777,-6.1293,0;-.4327,-.2506,0;-.4337,1.2545,0;2.4905,1.7736,0;3.1268,1.5668,0;-6.2476,-4.4587,0;-6.3179,-5.1241,0;3.6573,.8368,0;3.6574,.1676,0;-4.5006,-3.025,0;-4.8223,-3.5815,0;-3.7863,-5.3783,0;-3.1435,-5.3787,0;-3.1419,-2.6126,0;-3.7847,-2.6123,0;-2.4276,-4.9659,0;-2.1059,-4.4094,0;-1.9812,-2.5633,0;-1.4817,-3.4296,0;.2509,-2.4306,0;-.2486,-1.5643,0;-1.1149,-2.0638,0;-.6159,-3.7961,0;
Duplicates	CHEMBL111713_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111713_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111713_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111713_s0_p0.sdf