CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106268_s0_p0 (6589)

Formula C₂₈H₃₂FN₃O

MW 445.58

InChIKey UHIKBLAHVMJFRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 5.2636

PSA 18.95

MR 142.609

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.40239

PM7_Total_Energy_ev -5189.16995

PM7_Electronic_Energy_ev -45795.62793

PM7_Dipole_Debye 1.56242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.796

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 480.44

PM7_COSMO_Volue_cubic_ang 558.28

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 7.796

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -3.915

PM7_Electronigativity_ev 3.915

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 1.974648930687967

OPENEYE_Name (2~{S},4~{R})-4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine

SMILES c1ccc(cc1)CN2c3ccccc3OC(C2)CCCN4CCN(CC4)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)N1CCN(CC1)CCC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1

InChI 1/C28H32FN3O/c29-24-12-14-25(15-13-24)31-19-17-30(18-20-31)16-6-9-26-22-32(21-23-7-2-1-3-8-23)27-10-4-5-11-28(27)33-26/h1-5,7-8,10-15,26H,6,9,16-22H2

InChI_3D 1S/C28H32FN3O/c29-24-12-14-25(15-13-24)31-19-17-30(18-20-31)16-6-9-26-22-32(21-23-7-2-1-3-8-23)27-10-4-5-11-28(27)33-26/h1-5,7-8,10-15,26H,6,9,16-22H2/t26-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,27,6,7,26,8,11,12,13,9,10,28,21,22,19,20,25,23,14,18,15,24,16,17,33,31,29,30,32/E:(2,3)(7,8)(12,13)(14,15)(17,18)(19,20)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;;;s19;s20;;s23;s14;s24;s26;s27;s15s19s20;s16s23s25;s21s22s28;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:2.6035,-4.5093,0;1.736,-4.0117,0;3.471,-4.0119,0;;0,1.0056,0;1.7361,-3.0065,0;3.4711,-3.0067,0;.8679,-.4977,0;5.4827,9.0643,0;7.1131,8.4708,0;.8679,1.5135,0;5.8265,10.0088,0;7.4569,9.4154,0;2.6036,-2.4989,0;6.1278,8.3001,0;1.7371,0,0;1.7358,1.0056,0;6.8154,10.1892,0;6.4306,6.5961,0;4.8004,7.1895,0;6.0868,5.6516,0;4.4567,6.245,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;4.0721,2.6524,0;4.4141,3.592,0;4.7561,4.5317,0;5.7857,7.3604,0;2.6038,-.4989,0;5.0982,5.4714,0;2.6012,1.5123,0;7.1574,11.1289,0;2.6035,-5.0093,0;1.3034,-4.2623,0;3.9037,-4.2625,0;-.4326,-.2506,0;-.4337,1.2543,0;1.3024,-2.7578,0;3.9049,-2.758,0;.8677,-.9977,0;4.9905,8.9767,0;7.4339,8.0873,0;.8679,2.0135,0;5.504,10.3909,0;7.9496,9.5008,0;6.7513,6.9797,0;6.8638,6.3465,0;4.3081,7.2768,0;4.8014,7.6895,0;6.5794,5.5657,0;6.0887,5.1516,0;4.1338,5.8632,0;4.0241,6.4958,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.6022,2.8234,0;4.5419,2.4813,0;3.9442,3.7631,0;4.8839,3.421,0;4.2863,4.7027,0;5.226,4.3607,0;

Duplicates CHEMBL106268_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106268_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106268_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106268_s0_p0.sdf

Formula	C₂₈H₃₂FN₃O
MW	445.58
InChIKey	UHIKBLAHVMJFRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	5.2636
PSA	18.95
MR	142.609
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.40239
PM7_Total_Energy_ev	-5189.16995
PM7_Electronic_Energy_ev	-45795.62793
PM7_Dipole_Debye	1.56242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.796
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	480.44
PM7_COSMO_Volue_cubic_ang	558.28
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	7.796
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-3.915
PM7_Electronigativity_ev	3.915
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	1.974648930687967
OPENEYE_Name	(2~{S},4~{R})-4-benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine
SMILES	c1ccc(cc1)CN2c3ccccc3OC(C2)CCCN4CCN(CC4)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)N1CCN(CC1)CCC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1
InChI	1/C28H32FN3O/c29-24-12-14-25(15-13-24)31-19-17-30(18-20-31)16-6-9-26-22-32(21-23-7-2-1-3-8-23)27-10-4-5-11-28(27)33-26/h1-5,7-8,10-15,26H,6,9,16-22H2
InChI_3D	1S/C28H32FN3O/c29-24-12-14-25(15-13-24)31-19-17-30(18-20-31)16-6-9-26-22-32(21-23-7-2-1-3-8-23)27-10-4-5-11-28(27)33-26/h1-5,7-8,10-15,26H,6,9,16-22H2/t26-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,27,6,7,26,8,11,12,13,9,10,28,21,22,19,20,25,23,14,18,15,24,16,17,33,31,29,30,32/E:(2,3)(7,8)(12,13)(14,15)(17,18)(19,20)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;;;s19;s20;;s23;s14;s24;s26;s27;s15s19s20;s16s23s25;s21s22s28;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:2.6035,-4.5093,0;1.736,-4.0117,0;3.471,-4.0119,0;;0,1.0056,0;1.7361,-3.0065,0;3.4711,-3.0067,0;.8679,-.4977,0;5.4827,9.0643,0;7.1131,8.4708,0;.8679,1.5135,0;5.8265,10.0088,0;7.4569,9.4154,0;2.6036,-2.4989,0;6.1278,8.3001,0;1.7371,0,0;1.7358,1.0056,0;6.8154,10.1892,0;6.4306,6.5961,0;4.8004,7.1895,0;6.0868,5.6516,0;4.4567,6.245,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;4.0721,2.6524,0;4.4141,3.592,0;4.7561,4.5317,0;5.7857,7.3604,0;2.6038,-.4989,0;5.0982,5.4714,0;2.6012,1.5123,0;7.1574,11.1289,0;2.6035,-5.0093,0;1.3034,-4.2623,0;3.9037,-4.2625,0;-.4326,-.2506,0;-.4337,1.2543,0;1.3024,-2.7578,0;3.9049,-2.758,0;.8677,-.9977,0;4.9905,8.9767,0;7.4339,8.0873,0;.8679,2.0135,0;5.504,10.3909,0;7.9496,9.5008,0;6.7513,6.9797,0;6.8638,6.3465,0;4.3081,7.2768,0;4.8014,7.6895,0;6.5794,5.5657,0;6.0887,5.1516,0;4.1338,5.8632,0;4.0241,6.4958,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.6022,2.8234,0;4.5419,2.4813,0;3.9442,3.7631,0;4.8839,3.421,0;4.2863,4.7027,0;5.226,4.3607,0;
Duplicates	CHEMBL106268_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106268_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106268_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106268_s0_p0.sdf