CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106347_s0_p0 (6672)

Formula C₂₈H₃₀FN₃O₂

MW 459.56

InChIKey TWCRYFHWLRQCMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 4.9038

PSA 36.02

MR 143.031

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.46129

PM7_Total_Energy_ev -5457.71416

PM7_Electronic_Energy_ev -48053.54231

PM7_Dipole_Debye 3.18056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.277

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 484.85

PM7_COSMO_Volue_cubic_ang 562.9

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 8.277

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -4.3755

PM7_Electronigativity_ev 4.3755

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 2.45354354094579

OPENEYE_Name [(2~{S})-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)N2c3ccccc3OC(C2)CCCN4CCN(CC4)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)N1CCN(CC1)CCC[C@@H]1Oc2ccccc2N(C1)C(=O)c1ccccc1

InChI 1/C28H30FN3O2/c29-23-12-14-24(15-13-23)31-19-17-30(18-20-31)16-6-9-25-21-32(26-10-4-5-11-27(26)34-25)28(33)22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2

InChI_3D 1S/C28H30FN3O2/c29-23-12-14-24(15-13-23)31-19-17-30(18-20-31)16-6-9-25-21-32(26-10-4-5-11-27(26)34-25)28(33)22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2/t25-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,27,6,7,26,8,11,12,13,9,10,28,22,23,20,21,24,14,18,15,25,16,17,19,34,31,30,29,32,33/E:(2,3)(7,8)(12,13)(14,15)(17,18)(19,20)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;s14;;;s20;s21;;s24;s25;s26;s27;s16s19s24;s15s20s21;s22s23s28;d19;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;/rC:5.8602,-3.3793,0;5.8632,-2.3793,0;4.9955,-3.8818,0;;0,1.0056,0;4.9927,-1.8767,0;4.1251,-3.3791,0;.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;4.1192,-2.374,0;6.1278,8.3001,0;1.7371,0,0;1.7358,1.0056,0;6.8154,10.1892,0;2.6037,-1.4989,0;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;4.0721,2.6524,0;4.4141,3.592,0;4.7561,4.5317,0;2.6038,-.4989,0;5.7857,7.3604,0;5.0982,5.4714,0;1.7377,-1.9988,0;2.6012,1.5123,0;7.1574,11.1289,0;6.2932,-3.6294,0;6.2966,-2.13,0;4.9962,-4.3818,0;-.4326,-.2506,0;-.4337,1.2543,0;4.9942,-1.3767,0;3.6928,-3.6304,0;.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;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 CHEMBL106347_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106347_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106347_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106347_s0_p0.sdf

Formula	C₂₈H₃₀FN₃O₂
MW	459.56
InChIKey	TWCRYFHWLRQCMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	4.9038
PSA	36.02
MR	143.031
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.46129
PM7_Total_Energy_ev	-5457.71416
PM7_Electronic_Energy_ev	-48053.54231
PM7_Dipole_Debye	3.18056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.277
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	484.85
PM7_COSMO_Volue_cubic_ang	562.9
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	8.277
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-4.3755
PM7_Electronigativity_ev	4.3755
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	2.45354354094579
OPENEYE_Name	[(2~{S})-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)N2c3ccccc3OC(C2)CCCN4CCN(CC4)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)N1CCN(CC1)CCC[C@@H]1Oc2ccccc2N(C1)C(=O)c1ccccc1
InChI	1/C28H30FN3O2/c29-23-12-14-24(15-13-23)31-19-17-30(18-20-31)16-6-9-25-21-32(26-10-4-5-11-27(26)34-25)28(33)22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2
InChI_3D	1S/C28H30FN3O2/c29-23-12-14-24(15-13-23)31-19-17-30(18-20-31)16-6-9-25-21-32(26-10-4-5-11-27(26)34-25)28(33)22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2/t25-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,27,6,7,26,8,11,12,13,9,10,28,22,23,20,21,24,14,18,15,25,16,17,19,34,31,30,29,32,33/E:(2,3)(7,8)(12,13)(14,15)(17,18)(19,20)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;s14;;;s20;s21;;s24;s25;s26;s27;s16s19s24;s15s20s21;s22s23s28;d19;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;/rC:5.8602,-3.3793,0;5.8632,-2.3793,0;4.9955,-3.8818,0;;0,1.0056,0;4.9927,-1.8767,0;4.1251,-3.3791,0;.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;4.1192,-2.374,0;6.1278,8.3001,0;1.7371,0,0;1.7358,1.0056,0;6.8154,10.1892,0;2.6037,-1.4989,0;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;4.0721,2.6524,0;4.4141,3.592,0;4.7561,4.5317,0;2.6038,-.4989,0;5.7857,7.3604,0;5.0982,5.4714,0;1.7377,-1.9988,0;2.6012,1.5123,0;7.1574,11.1289,0;6.2932,-3.6294,0;6.2966,-2.13,0;4.9962,-4.3818,0;-.4326,-.2506,0;-.4337,1.2543,0;4.9942,-1.3767,0;3.6928,-3.6304,0;.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;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	CHEMBL106347_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106347_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106347_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106347_s0_p0.sdf