CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111713_s0_p7 (12792)

Formula C₂₈H₂₉FNO₄

MW 462.54

InChIKey ZAPJYPXIPRXXNB-SVPLDSKVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.5211

PSA 60.2

MR 132.222

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.36713

PM7_Total_Energy_ev -5657.14605

PM7_Electronic_Energy_ev -52678.35734

PM7_Dipole_Debye 6.03305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.819

PM7_LUMO_Energy_ev -3.911

PM7_COSMO_Area_square_ang 438.43

PM7_COSMO_Volue_cubic_ang 546.01

PM7_Electron_Affinity_ev 3.911

PM7_Ionization_Energy_ev 10.819

PM7_Energy_Gap_ev 6.908

PM7_Global_Hardness_ev 3.454

PM7_Global_Softness_ev 0.2895193977996526

PM7_Chemical_Potential_ev -7.365

PM7_Electronigativity_ev 7.365

PM7_Back_Donation_Energy_ev -0.8635

PM7_Electrophilicity_ev 7.85223291835553

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

SMILES c1ccc2c(c1)ccc3c2COC34CC[NH+](CC4)CC(COc5ccc(c6c5C(=O)CC6)F)O

Canonical_SMILES O[C@H](C[N@@H+]1CC[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/p+1/fC28H29FNO4/h30H/q+1

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/p+1/t19-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-2.8678,-10.1488,0;-3.8579,-10.009,0;-2.2517,-9.3611,0;-4.232,-9.0817,0;-2.0096,-7.6461,0;-2.3837,-6.7187,0;;0,1.0058,0;-2.6257,-8.4337,0;-3.6159,-8.294,0;1.736,-.0013,0;-3.3739,-6.5789,0;-3.99,-7.3666,0;1.736,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-4.9295,-7.024,0;3.2858,.5022,0;-4.575,-4.9832,0;-2.9477,-5.5765,0;-4.2324,-4.0437,0;-2.6052,-4.637,0;-3.9326,-5.7496,0;-1.7315,-2.9964,0;.0011,-1.9974,0;-.8652,-2.4969,0;-3.2475,-3.8706,0;3.0028,-1.2637,0;-4.894,-6.0247,0;-.3657,-3.3632,0;.8674,-1.4979,0;.868,2.5137,0;-2.6807,-10.6125,0;-4.166,-10.4029,0;-1.7566,-9.431,0;-4.7271,-9.0118,0;-1.5145,-7.7159,0;-2.0757,-6.3248,0;-.4327,-.2506,0;-.4337,1.2545,0;2.4905,1.7736,0;3.1268,1.5668,0;-5.4246,-6.9542,0;-5.0507,-7.5091,0;3.6573,.8368,0;3.6574,.1676,0;-5.0079,-4.7329,0;-4.8966,-5.366,0;-2.948,-6.0765,0;-2.4554,-5.6636,0;-4.2321,-3.5437,0;-4.7248,-3.9566,0;-2.1723,-4.8872,0;-2.2836,-4.2541,0;-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;-3.4183,-3.4006,0;

Duplicates CHEMBL111713_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111713_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111713_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111713_s0_p7.sdf

Formula	C₂₈H₂₉FNO₄
MW	462.54
InChIKey	ZAPJYPXIPRXXNB-SVPLDSKVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.5211
PSA	60.2
MR	132.222
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.36713
PM7_Total_Energy_ev	-5657.14605
PM7_Electronic_Energy_ev	-52678.35734
PM7_Dipole_Debye	6.03305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.819
PM7_LUMO_Energy_ev	-3.911
PM7_COSMO_Area_square_ang	438.43
PM7_COSMO_Volue_cubic_ang	546.01
PM7_Electron_Affinity_ev	3.911
PM7_Ionization_Energy_ev	10.819
PM7_Energy_Gap_ev	6.908
PM7_Global_Hardness_ev	3.454
PM7_Global_Softness_ev	0.2895193977996526
PM7_Chemical_Potential_ev	-7.365
PM7_Electronigativity_ev	7.365
PM7_Back_Donation_Energy_ev	-0.8635
PM7_Electrophilicity_ev	7.85223291835553
OPENEYE_Name	4-fluoro-7-[(2~{R})-2-hydroxy-3-spiro[1~{H}-benzo[e]isobenzofuran-3,4'-piperidin-1-ium]-1'-yl-propoxy]indan-1-one
SMILES	c1ccc2c(c1)ccc3c2COC34CC[NH+](CC4)CC(COc5ccc(c6c5C(=O)CC6)F)O
Canonical_SMILES	O[C@H](C[N@@H+]1CC[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/p+1/fC28H29FNO4/h30H/q+1
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/p+1/t19-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-2.8678,-10.1488,0;-3.8579,-10.009,0;-2.2517,-9.3611,0;-4.232,-9.0817,0;-2.0096,-7.6461,0;-2.3837,-6.7187,0;;0,1.0058,0;-2.6257,-8.4337,0;-3.6159,-8.294,0;1.736,-.0013,0;-3.3739,-6.5789,0;-3.99,-7.3666,0;1.736,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-4.9295,-7.024,0;3.2858,.5022,0;-4.575,-4.9832,0;-2.9477,-5.5765,0;-4.2324,-4.0437,0;-2.6052,-4.637,0;-3.9326,-5.7496,0;-1.7315,-2.9964,0;.0011,-1.9974,0;-.8652,-2.4969,0;-3.2475,-3.8706,0;3.0028,-1.2637,0;-4.894,-6.0247,0;-.3657,-3.3632,0;.8674,-1.4979,0;.868,2.5137,0;-2.6807,-10.6125,0;-4.166,-10.4029,0;-1.7566,-9.431,0;-4.7271,-9.0118,0;-1.5145,-7.7159,0;-2.0757,-6.3248,0;-.4327,-.2506,0;-.4337,1.2545,0;2.4905,1.7736,0;3.1268,1.5668,0;-5.4246,-6.9542,0;-5.0507,-7.5091,0;3.6573,.8368,0;3.6574,.1676,0;-5.0079,-4.7329,0;-4.8966,-5.366,0;-2.948,-6.0765,0;-2.4554,-5.6636,0;-4.2321,-3.5437,0;-4.7248,-3.9566,0;-2.1723,-4.8872,0;-2.2836,-4.2541,0;-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;-3.4183,-3.4006,0;
Duplicates	CHEMBL111713_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111713_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111713_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111713_s0_p7.sdf