CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04946_p0 (5282)

Formula C₂₄H₂₇FN₂O₄

MW 426.49

InChIKey XMXHEBAFVSFQEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.7645

PSA 64.8

MR 119.979

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.66332

PM7_Total_Energy_ev -5328.76713

PM7_Electronic_Energy_ev -44054.26338

PM7_Dipole_Debye 6.04232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 436

PM7_COSMO_Volue_cubic_ang 519.5

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 3.167804629021668

OPENEYE_Name 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone

SMILES c1cc(cc2c1c(no2)C3CCN(CC3)CCCOc4ccc(cc4OC)C(=O)C)F

Canonical_SMILES COc1cc(ccc1OCCCN1CCC(CC1)c1noc2c1ccc(c2)F)C(=O)C

InChI 1/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3

InChI_3D 1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3

AuxInfo 1/0/N:20,21,22,2,4,1,3,15,16,23,17,18,24,5,6,14,19,8,12,7,10,9,11,13,31,25,26,27,29,30,28/E:(8,9)(11,12)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s6d7;s3;s5d10;s4d6;s7;s8;;;s15;s16;s13s15s16;s14;;;s22;s22;d13;s17s18s23;d14;s9s25;s11s21;s10s24;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:.868,-.4979,0;9.8966,-2.512,0;9.0132,-2.9806,0;;10.7141,-4.0425,0;.868,1.5137,0;1.736,-.0013,0;10.7473,-3.0378,0;1.736,1.0058,0;8.9801,-3.9853,0;9.8304,-4.5213,0;0,1.0058,0;2.6938,-.3126,0;11.6286,-2.5654,0;2.964,-2.2629,0;3.8849,-.7925,0;3.8159,-2.7965,0;4.7368,-1.3261,0;3.0028,-1.2637,0;11.6601,-1.5659,0;8.9154,-5.992,0;6.4016,-3.3923,0;5.5541,-2.8615,0;7.2491,-3.9231,0;3.2858,.5022,0;4.7066,-2.3308,0;12.4784,-3.0924,0;2.6938,1.3168,0;9.7974,-5.5208,0;8.0966,-4.4539,0;-.8675,1.5033,0;.8677,-.9979,0;9.9131,-2.0123,0;8.589,-2.7159,0;-.4327,-.2506,0;11.1394,-4.3054,0;.868,2.0137,0;2.4752,-2.1576,0;2.7757,-2.7262,0;4.2194,-.421,0;3.5767,-.3988,0;3.4802,-3.1671,0;4.1217,-3.192,0;5.2262,-1.4286,0;4.9236,-.8623,0;2.5075,-1.3323,0;11.1604,-1.5501,0;12.1599,-1.5816,0;11.6759,-1.0661,0;8.6798,-5.5509,0;9.1509,-6.433,0;8.4743,-6.2275,0;6.1362,-3.8161,0;6.667,-2.9686,0;5.8195,-2.4378,0;5.2887,-3.2853,0;6.9837,-4.3468,0;7.5145,-3.4993,0;

Duplicates DB04946_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04946_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04946_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04946_p0.sdf

Formula	C₂₄H₂₇FN₂O₄
MW	426.49
InChIKey	XMXHEBAFVSFQEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.7645
PSA	64.8
MR	119.979
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.66332
PM7_Total_Energy_ev	-5328.76713
PM7_Electronic_Energy_ev	-44054.26338
PM7_Dipole_Debye	6.04232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	436
PM7_COSMO_Volue_cubic_ang	519.5
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	3.167804629021668
OPENEYE_Name	1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(cc2c1c(no2)C3CCN(CC3)CCCOc4ccc(cc4OC)C(=O)C)F
Canonical_SMILES	COc1cc(ccc1OCCCN1CCC(CC1)c1noc2c1ccc(c2)F)C(=O)C
InChI	1/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
InChI_3D	1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
AuxInfo	1/0/N:20,21,22,2,4,1,3,15,16,23,17,18,24,5,6,14,19,8,12,7,10,9,11,13,31,25,26,27,29,30,28/E:(8,9)(11,12)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s6d7;s3;s5d10;s4d6;s7;s8;;;s15;s16;s13s15s16;s14;;;s22;s22;d13;s17s18s23;d14;s9s25;s11s21;s10s24;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:.868,-.4979,0;9.8966,-2.512,0;9.0132,-2.9806,0;;10.7141,-4.0425,0;.868,1.5137,0;1.736,-.0013,0;10.7473,-3.0378,0;1.736,1.0058,0;8.9801,-3.9853,0;9.8304,-4.5213,0;0,1.0058,0;2.6938,-.3126,0;11.6286,-2.5654,0;2.964,-2.2629,0;3.8849,-.7925,0;3.8159,-2.7965,0;4.7368,-1.3261,0;3.0028,-1.2637,0;11.6601,-1.5659,0;8.9154,-5.992,0;6.4016,-3.3923,0;5.5541,-2.8615,0;7.2491,-3.9231,0;3.2858,.5022,0;4.7066,-2.3308,0;12.4784,-3.0924,0;2.6938,1.3168,0;9.7974,-5.5208,0;8.0966,-4.4539,0;-.8675,1.5033,0;.8677,-.9979,0;9.9131,-2.0123,0;8.589,-2.7159,0;-.4327,-.2506,0;11.1394,-4.3054,0;.868,2.0137,0;2.4752,-2.1576,0;2.7757,-2.7262,0;4.2194,-.421,0;3.5767,-.3988,0;3.4802,-3.1671,0;4.1217,-3.192,0;5.2262,-1.4286,0;4.9236,-.8623,0;2.5075,-1.3323,0;11.1604,-1.5501,0;12.1599,-1.5816,0;11.6759,-1.0661,0;8.6798,-5.5509,0;9.1509,-6.433,0;8.4743,-6.2275,0;6.1362,-3.8161,0;6.667,-2.9686,0;5.8195,-2.4378,0;5.2887,-3.2853,0;6.9837,-4.3468,0;7.5145,-3.4993,0;
Duplicates	DB04946_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04946_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04946_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04946_p0.sdf