CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106481_p0 (6834)

Formula C₂₄H₂₇FN₂O₃

MW 410.49

InChIKey RBQMHQKLCCUIDH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 4.3496

PSA 46.72

MR 118.452

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.14191

PM7_Total_Energy_ev -5034.64695

PM7_Electronic_Energy_ev -43567.30255

PM7_Dipole_Debye 6.62739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 406.41

PM7_COSMO_Volue_cubic_ang 497.69

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -4.4105

PM7_Electronigativity_ev 4.4105

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 2.473300731087095

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

SMILES c1cc2c(c(c1)OCCN3CCC(CC3)Cc4c[nH]c5c4cc(cc5)F)OCCO2

Canonical_SMILES Fc1ccc2c(c1)c(c[nH]2)CC1CCN(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

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

AuxInfo 1/0/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)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.6861,-8.7857,0;.868,1.5138,0;-1.3107,-7.9977,0;.3097,-8.6445,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-.9298,-7.0671,0;.0658,-6.9246,0;.6807,-7.7153,0;;4.1622,-3.7136,0;2.5529,-3.0652,0;3.7865,-4.646,0;2.1772,-3.9975,0;-1.176,-5.3469,0;-.1804,-5.2044,0;3.5435,-2.9279,0;3.0028,-1.2636,0;2.4183,-5.7202,0;2.0446,-6.6477,0;2.6938,1.3169,0;2.7921,-4.7926,0;-1.553,-6.2814,0;.438,-5.9965,0;1.6708,-7.5752,0;-.8653,-.5013,0;-.8715,-9.2501,0;.868,2.0138,0;-1.8058,-8.0679,0;.6185,-9.0377,0;-.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;-1.6651,-5.2435,0;-1.1594,-4.8472,0;-.3357,-4.7292,0;.2609,-4.9694,0;3.9845,-2.6924,0;3.4783,-1.1091,0;2.5272,-1.4181,0;1.9546,-5.5333,0;2.8821,-5.9071,0;2.5083,-6.8346,0;1.5808,-6.4608,0;2.8483,1.7924,0;

Duplicates CHEMBL106481_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106481_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106481_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106481_p0.sdf

Formula	C₂₄H₂₇FN₂O₃
MW	410.49
InChIKey	RBQMHQKLCCUIDH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	4.3496
PSA	46.72
MR	118.452
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.14191
PM7_Total_Energy_ev	-5034.64695
PM7_Electronic_Energy_ev	-43567.30255
PM7_Dipole_Debye	6.62739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	406.41
PM7_COSMO_Volue_cubic_ang	497.69
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-4.4105
PM7_Electronigativity_ev	4.4105
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	2.473300731087095
OPENEYE_Name	3-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4-piperidyl]methyl]-5-fluoro-1~{H}-indole
SMILES	c1cc2c(c(c1)OCCN3CCC(CC3)Cc4c[nH]c5c4cc(cc5)F)OCCO2
Canonical_SMILES	Fc1ccc2c(c1)c(c[nH]2)CC1CCN(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
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
AuxInfo	1/0/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)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.6861,-8.7857,0;.868,1.5138,0;-1.3107,-7.9977,0;.3097,-8.6445,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-.9298,-7.0671,0;.0658,-6.9246,0;.6807,-7.7153,0;;4.1622,-3.7136,0;2.5529,-3.0652,0;3.7865,-4.646,0;2.1772,-3.9975,0;-1.176,-5.3469,0;-.1804,-5.2044,0;3.5435,-2.9279,0;3.0028,-1.2636,0;2.4183,-5.7202,0;2.0446,-6.6477,0;2.6938,1.3169,0;2.7921,-4.7926,0;-1.553,-6.2814,0;.438,-5.9965,0;1.6708,-7.5752,0;-.8653,-.5013,0;-.8715,-9.2501,0;.868,2.0138,0;-1.8058,-8.0679,0;.6185,-9.0377,0;-.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;-1.6651,-5.2435,0;-1.1594,-4.8472,0;-.3357,-4.7292,0;.2609,-4.9694,0;3.9845,-2.6924,0;3.4783,-1.1091,0;2.5272,-1.4181,0;1.9546,-5.5333,0;2.8821,-5.9071,0;2.5083,-6.8346,0;1.5808,-6.4608,0;2.8483,1.7924,0;
Duplicates	CHEMBL106481_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106481_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106481_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106481_p0.sdf