CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107297_s0_p0 (7778)

Formula C₃₃H₃₄F₂N₂O₂

MW 528.64

InChIKey LQTLMKWBTKXASX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.32

logP 7.3643

PSA 33.73

MR 154.068

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.72202

PM7_Total_Energy_ev -6404.90627

PM7_Electronic_Energy_ev -55931.30418

PM7_Dipole_Debye 4.64761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.825

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 568.06

PM7_COSMO_Volue_cubic_ang 652.83

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 7.825

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -4.0795

PM7_Electronigativity_ev 4.0795

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 2.2216420037378186

OPENEYE_Name 3-[(2~{S},4~{R})-4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl]-~{N}-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine

SMILES c1ccc(cc1)CN2c3ccccc3OC(C2)CCCNCCOC(c4ccc(cc4)F)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)OCCNCCC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1

InChI 1/C33H34F2N2O2/c34-28-16-12-26(13-17-28)33(27-14-18-29(35)19-15-27)38-22-21-36-20-6-9-30-24-37(23-25-7-2-1-3-8-25)31-10-4-5-11-32(31)39-30/h1-5,7-8,10-19,30,33,36H,6,9,20-24H2

InChI_3D 1S/C33H34F2N2O2/c34-28-16-12-26(13-17-28)33(27-14-18-29(35)19-15-27)38-22-21-36-20-6-9-30-24-37(23-25-7-2-1-3-8-25)31-10-4-5-11-32(31)39-30/h1-5,7-8,10-19,30,33,36H,6,9,20-24H2/t30-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,29,6,7,28,12,13,8,9,10,11,14,15,16,17,30,31,32,27,25,18,19,20,23,24,26,21,22,33,38,39,35,34,37,36/E:(2,3)(7,8)(12,13,14,15)(16,17,18,19)(26,27)(28,29)(34,35)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;s4;s5;d8;s9;d10;s11;d6s7;s8d9;s10d11;d12;d13s21;s14d15;s16d17;;s25;s18;s26;s28;s29;;s31;s19s20;s21s25s27;s30s31;s22s26;s32s33;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;/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;3.1166,10.1627,0;4.2318,8.8336,0;1.9375,6.9085,0;.8223,8.2376,0;.8679,-.4977,0;.8679,1.5135,0;3.8867,10.8089,0;5.0019,9.4798,0;1.1675,6.2624,0;.0522,7.5915,0;2.6036,-2.4989,0;3.2931,9.1784,0;1.761,7.8929,0;1.7371,0,0;1.7358,1.0056,0;4.8332,10.4706,0;.2209,6.6006,0;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;4.4554,6.2375,0;3.8126,7.0035,0;2.5271,8.5356,0;2.6038,-.4989,0;5.0982,5.4714,0;2.6012,1.5123,0;3.1698,7.7696,0;5.5992,11.1134,0;-.5451,5.9578,0;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;2.6465,10.3331,0;4.3179,8.3411,0;2.4076,6.7382,0;.7362,8.7302,0;.8677,-.9977,0;.8679,2.0135,0;3.7984,11.301,0;5.4712,9.3074,0;1.2557,5.7703,0;-.4171,7.7639,0;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;4.8384,6.5589,0;4.0724,5.9161,0;3.4296,6.6821,0;4.1956,7.3249,0;2.2057,8.9187,0;5.5906,5.5582,0;

Duplicates CHEMBL107297_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107297_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107297_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107297_s0_p0.sdf

Formula	C₃₃H₃₄F₂N₂O₂
MW	528.64
InChIKey	LQTLMKWBTKXASX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.32
logP	7.3643
PSA	33.73
MR	154.068
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.72202
PM7_Total_Energy_ev	-6404.90627
PM7_Electronic_Energy_ev	-55931.30418
PM7_Dipole_Debye	4.64761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.825
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	568.06
PM7_COSMO_Volue_cubic_ang	652.83
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	7.825
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-4.0795
PM7_Electronigativity_ev	4.0795
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	2.2216420037378186
OPENEYE_Name	3-[(2~{S},4~{R})-4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl]-~{N}-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine
SMILES	c1ccc(cc1)CN2c3ccccc3OC(C2)CCCNCCOC(c4ccc(cc4)F)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)OCCNCCC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1
InChI	1/C33H34F2N2O2/c34-28-16-12-26(13-17-28)33(27-14-18-29(35)19-15-27)38-22-21-36-20-6-9-30-24-37(23-25-7-2-1-3-8-25)31-10-4-5-11-32(31)39-30/h1-5,7-8,10-19,30,33,36H,6,9,20-24H2
InChI_3D	1S/C33H34F2N2O2/c34-28-16-12-26(13-17-28)33(27-14-18-29(35)19-15-27)38-22-21-36-20-6-9-30-24-37(23-25-7-2-1-3-8-25)31-10-4-5-11-32(31)39-30/h1-5,7-8,10-19,30,33,36H,6,9,20-24H2/t30-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,29,6,7,28,12,13,8,9,10,11,14,15,16,17,30,31,32,27,25,18,19,20,23,24,26,21,22,33,38,39,35,34,37,36/E:(2,3)(7,8)(12,13,14,15)(16,17,18,19)(26,27)(28,29)(34,35)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;s4;s5;d8;s9;d10;s11;d6s7;s8d9;s10d11;d12;d13s21;s14d15;s16d17;;s25;s18;s26;s28;s29;;s31;s19s20;s21s25s27;s30s31;s22s26;s32s33;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;/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;3.1166,10.1627,0;4.2318,8.8336,0;1.9375,6.9085,0;.8223,8.2376,0;.8679,-.4977,0;.8679,1.5135,0;3.8867,10.8089,0;5.0019,9.4798,0;1.1675,6.2624,0;.0522,7.5915,0;2.6036,-2.4989,0;3.2931,9.1784,0;1.761,7.8929,0;1.7371,0,0;1.7358,1.0056,0;4.8332,10.4706,0;.2209,6.6006,0;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;4.4554,6.2375,0;3.8126,7.0035,0;2.5271,8.5356,0;2.6038,-.4989,0;5.0982,5.4714,0;2.6012,1.5123,0;3.1698,7.7696,0;5.5992,11.1134,0;-.5451,5.9578,0;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;2.6465,10.3331,0;4.3179,8.3411,0;2.4076,6.7382,0;.7362,8.7302,0;.8677,-.9977,0;.8679,2.0135,0;3.7984,11.301,0;5.4712,9.3074,0;1.2557,5.7703,0;-.4171,7.7639,0;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;4.8384,6.5589,0;4.0724,5.9161,0;3.4296,6.6821,0;4.1956,7.3249,0;2.2057,8.9187,0;5.5906,5.5582,0;
Duplicates	CHEMBL107297_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107297_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107297_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107297_s0_p0.sdf