CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106481_p7 (6835)

Formula C₂₄H₂₈FN₂O₃

MW 411.5

InChIKey RBQMHQKLCCUIDH-QNSWPDCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 4.5638

PSA 47.92

MR 119.414

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.02635

PM7_Total_Energy_ev -5042.67131

PM7_Electronic_Energy_ev -44725.19002

PM7_Dipole_Debye 12.5301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.917

PM7_LUMO_Energy_ev -3.317

PM7_COSMO_Area_square_ang 398.29

PM7_COSMO_Volue_cubic_ang 501.09

PM7_Electron_Affinity_ev 3.317

PM7_Ionization_Energy_ev 10.917

PM7_Energy_Gap_ev 7.6

PM7_Global_Hardness_ev 3.8

PM7_Global_Softness_ev 0.2631578947368421

PM7_Chemical_Potential_ev -7.117

PM7_Electronigativity_ev 7.117

PM7_Back_Donation_Energy_ev -0.95

PM7_Electrophilicity_ev 6.6646959210526315

OPENEYE_Name 3-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]piperidin-1-ium-4-yl]methyl]-5-fluoro-1~{H}-indole

SMILES c1cc2c(c(c1)OCC[NH+]3CCC(CC3)Cc4c[nH]c5c4cc(cc5)F)OCCO2

Canonical_SMILES Fc1ccc2c(c1)c(c[nH]2)C[C@@H]1CC[N@H+](CC1)CCOc1cccc2c1OCCO2

InChI 1/C24H27FN2O3/c25-19-4-5-21-20(15-19)18(16-26-21)14-17-6-8-27(9-7-17)10-11-28-22-2-1-3-23-24(22)30-13-12-29-23/h1-5,15-17,26H,6-14H2/p+1/fC24H28FN2O3/h27H/q+1

InChI_3D 1S/C24H27FN2O3/c25-19-4-5-21-20(15-19)18(16-26-21)14-17-6-8-27(9-7-17)10-11-28-22-2-1-3-23-24(22)30-13-12-29-23/h1-5,15-17,26H,6-14H2/p+1

AuxInfo 1/1/N:1,4,3,5,2,15,16,17,18,23,24,19,20,22,6,7,21,9,14,8,10,13,11,12,30,25,26,29,27,28/E:(6,7)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s6;d7s8;s2d8;s3;d11;d4s12;s5d6;;;s15;s16;;s19;s15s16;s9s21;;s23;s7s10;s17s18s23;s11s19;s12s20;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:2.9386,-10.8,0;.868,1.5138,0;1.9532,-10.5998,0;3.6091,-10.0505,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;1.6449,-9.6427,0;2.3145,-8.8923,0;3.2942,-9.1008,0;;4.1622,-3.7136,0;2.5529,-3.0652,0;3.7865,-4.646,0;2.1772,-3.9975,0;.3484,-8.4857,0;1.0179,-7.7353,0;3.5435,-2.9279,0;3.0028,-1.2636,0;3.3377,-6.4554,0;3.6494,-7.4056,0;2.6938,1.3169,0;2.7921,-4.7926,0;.6621,-9.4433,0;2.0012,-7.9426,0;3.9612,-8.3558,0;-.8653,-.5013,0;3.096,-11.2746,0;.868,2.0138,0;1.6198,-10.9725,0;4.0987,-10.1522,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.4957,-3.3411,0;4.5867,-3.9778,0;2.0638,-2.9612,0;2.5709,-2.5655,0;4.2758,-4.7485,0;3.7714,-5.1457,0;1.8415,-4.3681,0;1.7535,-3.7321,0;-.0924,-8.7219,0;.039,-8.0929,0;.593,-7.4719,0;1.204,-7.2713,0;3.9845,-2.6924,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8626,-6.6113,0;3.8127,-6.2996,0;4.1245,-7.2497,0;3.1743,-7.5615,0;2.8483,1.7924,0;2.3504,-5.0269,0;

Duplicates CHEMBL106481_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106481_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106481_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106481_p7.sdf

Formula	C₂₄H₂₈FN₂O₃
MW	411.5
InChIKey	RBQMHQKLCCUIDH-QNSWPDCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	4.5638
PSA	47.92
MR	119.414
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.02635
PM7_Total_Energy_ev	-5042.67131
PM7_Electronic_Energy_ev	-44725.19002
PM7_Dipole_Debye	12.5301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.917
PM7_LUMO_Energy_ev	-3.317
PM7_COSMO_Area_square_ang	398.29
PM7_COSMO_Volue_cubic_ang	501.09
PM7_Electron_Affinity_ev	3.317
PM7_Ionization_Energy_ev	10.917
PM7_Energy_Gap_ev	7.6
PM7_Global_Hardness_ev	3.8
PM7_Global_Softness_ev	0.2631578947368421
PM7_Chemical_Potential_ev	-7.117
PM7_Electronigativity_ev	7.117
PM7_Back_Donation_Energy_ev	-0.95
PM7_Electrophilicity_ev	6.6646959210526315
OPENEYE_Name	3-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]piperidin-1-ium-4-yl]methyl]-5-fluoro-1~{H}-indole
SMILES	c1cc2c(c(c1)OCC[NH+]3CCC(CC3)Cc4c[nH]c5c4cc(cc5)F)OCCO2
Canonical_SMILES	Fc1ccc2c(c1)c(c[nH]2)C[C@@H]1CC[N@H+](CC1)CCOc1cccc2c1OCCO2
InChI	1/C24H27FN2O3/c25-19-4-5-21-20(15-19)18(16-26-21)14-17-6-8-27(9-7-17)10-11-28-22-2-1-3-23-24(22)30-13-12-29-23/h1-5,15-17,26H,6-14H2/p+1/fC24H28FN2O3/h27H/q+1
InChI_3D	1S/C24H27FN2O3/c25-19-4-5-21-20(15-19)18(16-26-21)14-17-6-8-27(9-7-17)10-11-28-22-2-1-3-23-24(22)30-13-12-29-23/h1-5,15-17,26H,6-14H2/p+1
AuxInfo	1/1/N:1,4,3,5,2,15,16,17,18,23,24,19,20,22,6,7,21,9,14,8,10,13,11,12,30,25,26,29,27,28/E:(6,7)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s6;d7s8;s2d8;s3;d11;d4s12;s5d6;;;s15;s16;;s19;s15s16;s9s21;;s23;s7s10;s17s18s23;s11s19;s12s20;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:2.9386,-10.8,0;.868,1.5138,0;1.9532,-10.5998,0;3.6091,-10.0505,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;1.6449,-9.6427,0;2.3145,-8.8923,0;3.2942,-9.1008,0;;4.1622,-3.7136,0;2.5529,-3.0652,0;3.7865,-4.646,0;2.1772,-3.9975,0;.3484,-8.4857,0;1.0179,-7.7353,0;3.5435,-2.9279,0;3.0028,-1.2636,0;3.3377,-6.4554,0;3.6494,-7.4056,0;2.6938,1.3169,0;2.7921,-4.7926,0;.6621,-9.4433,0;2.0012,-7.9426,0;3.9612,-8.3558,0;-.8653,-.5013,0;3.096,-11.2746,0;.868,2.0138,0;1.6198,-10.9725,0;4.0987,-10.1522,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.4957,-3.3411,0;4.5867,-3.9778,0;2.0638,-2.9612,0;2.5709,-2.5655,0;4.2758,-4.7485,0;3.7714,-5.1457,0;1.8415,-4.3681,0;1.7535,-3.7321,0;-.0924,-8.7219,0;.039,-8.0929,0;.593,-7.4719,0;1.204,-7.2713,0;3.9845,-2.6924,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8626,-6.6113,0;3.8127,-6.2996,0;4.1245,-7.2497,0;3.1743,-7.5615,0;2.8483,1.7924,0;2.3504,-5.0269,0;
Duplicates	CHEMBL106481_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106481_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106481_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106481_p7.sdf