CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12571_s0_p0_t1 (10343)

Formula C₂₂H₂₄FN₄O₂

MW 395.46

InChIKey MYTIJGWONQOOLC-UFTJRMPYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.7633

PSA 88.37

MR 114.046

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.36898

PM7_Total_Energy_ev -4817.95038

PM7_Electronic_Energy_ev -38341.7425

PM7_Dipole_Debye 18.65615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.991

PM7_LUMO_Energy_ev -4.606

PM7_COSMO_Area_square_ang 414.8

PM7_COSMO_Volue_cubic_ang 466.11

PM7_Electron_Affinity_ev 4.606

PM7_Ionization_Energy_ev 10.991

PM7_Energy_Gap_ev 6.385

PM7_Global_Hardness_ev 3.1925

PM7_Global_Softness_ev 0.31323414252153486

PM7_Chemical_Potential_ev -7.7985

PM7_Electronigativity_ev 7.7985

PM7_Back_Donation_Energy_ev -0.798125

PM7_Electrophilicity_ev 9.524918128425998

OPENEYE_Name (~{E})-[amino(morpholino)methylene]-[3-[(1~{S})-1-(3-fluoro-4-phenyl-phenyl)ethyl]isoxazol-5-yl]ammonium

SMILES c1ccc(cc1)c2ccc(cc2F)C(c3cc(on3)[NH+]=C(N4CCOCC4)N)C

Canonical_SMILES N/C(=[NH]c1onc(c1)[C@H](c1ccc(c(c1)F)c1ccccc1)C)/N1CCOCC1

InChI 1/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/p+1/fC22H24FN4O2/h25H,24H2/q+1

InChI_3D 1S/C22H24FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15,25H,9-12,24H2,1H3/b25-22+/t15-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,7,6,17,18,19,20,8,9,22,10,12,11,13,14,15,16,29,25,26,23,24,28,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6s10;s7d8;s8d11;s9;d9;;;;s17;s18;;s12s14s21;d14;s16s17s18;s16;s15w16;s15s23;s19s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s25;s25;s26;/rC:6.8204,-10.8027,0;5.8268,-10.9161,0;7.2243,-9.8879,0;5.2311,-10.1065,0;6.6286,-9.0782,0;5.4424,-7.4584,0;4.8497,-6.6529,0;3.4492,-7.6771,0;2.5443,-3.5828,0;5.629,-9.1834,0;5.0363,-8.3779,0;3.8552,-6.7576,0;4.0377,-8.492,0;2.2352,-4.5354,0;1.7335,-2.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.0162,-5.9326,0;2.8243,-5.3435,0;1.2336,-4.5382,0;.8675,-.4975,0;.0015,-1.9975,0;1.7335,-1.9975,0;.9224,-3.5831,0;.8675,1.5129,0;3.6337,-9.4068,0;7.1167,-11.2054,0;5.6269,-11.3744,0;7.7213,-9.8333,0;4.7343,-10.1632,0;6.8306,-8.6208,0;5.9394,-7.4039,0;5.0517,-6.1955,0;2.9519,-7.7294,0;3.0195,-3.4275,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.3108,-6.3366,0;1.7217,-5.5285,0;1.6122,-6.2271,0;3.2283,-5.0489,0;-.4315,-1.7475,0;.0015,-2.4975,0;2.1665,-1.7475,0;

Duplicates DB12571_s0_p0_t1;DB12571_s0_p7_t0;DB12571_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12571_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12571_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12571_s0_p0_t1.sdf

Formula	C₂₂H₂₄FN₄O₂
MW	395.46
InChIKey	MYTIJGWONQOOLC-UFTJRMPYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.7633
PSA	88.37
MR	114.046
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.36898
PM7_Total_Energy_ev	-4817.95038
PM7_Electronic_Energy_ev	-38341.7425
PM7_Dipole_Debye	18.65615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.991
PM7_LUMO_Energy_ev	-4.606
PM7_COSMO_Area_square_ang	414.8
PM7_COSMO_Volue_cubic_ang	466.11
PM7_Electron_Affinity_ev	4.606
PM7_Ionization_Energy_ev	10.991
PM7_Energy_Gap_ev	6.385
PM7_Global_Hardness_ev	3.1925
PM7_Global_Softness_ev	0.31323414252153486
PM7_Chemical_Potential_ev	-7.7985
PM7_Electronigativity_ev	7.7985
PM7_Back_Donation_Energy_ev	-0.798125
PM7_Electrophilicity_ev	9.524918128425998
OPENEYE_Name	(~{E})-[amino(morpholino)methylene]-[3-[(1~{S})-1-(3-fluoro-4-phenyl-phenyl)ethyl]isoxazol-5-yl]ammonium
SMILES	c1ccc(cc1)c2ccc(cc2F)C(c3cc(on3)[NH+]=C(N4CCOCC4)N)C
Canonical_SMILES	N/C(=[NH]c1onc(c1)[C@H](c1ccc(c(c1)F)c1ccccc1)C)/N1CCOCC1
InChI	1/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/p+1/fC22H24FN4O2/h25H,24H2/q+1
InChI_3D	1S/C22H24FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15,25H,9-12,24H2,1H3/b25-22+/t15-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,7,6,17,18,19,20,8,9,22,10,12,11,13,14,15,16,29,25,26,23,24,28,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6s10;s7d8;s8d11;s9;d9;;;;s17;s18;;s12s14s21;d14;s16s17s18;s16;s15w16;s15s23;s19s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s25;s25;s26;/rC:6.8204,-10.8027,0;5.8268,-10.9161,0;7.2243,-9.8879,0;5.2311,-10.1065,0;6.6286,-9.0782,0;5.4424,-7.4584,0;4.8497,-6.6529,0;3.4492,-7.6771,0;2.5443,-3.5828,0;5.629,-9.1834,0;5.0363,-8.3779,0;3.8552,-6.7576,0;4.0377,-8.492,0;2.2352,-4.5354,0;1.7335,-2.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.0162,-5.9326,0;2.8243,-5.3435,0;1.2336,-4.5382,0;.8675,-.4975,0;.0015,-1.9975,0;1.7335,-1.9975,0;.9224,-3.5831,0;.8675,1.5129,0;3.6337,-9.4068,0;7.1167,-11.2054,0;5.6269,-11.3744,0;7.7213,-9.8333,0;4.7343,-10.1632,0;6.8306,-8.6208,0;5.9394,-7.4039,0;5.0517,-6.1955,0;2.9519,-7.7294,0;3.0195,-3.4275,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.3108,-6.3366,0;1.7217,-5.5285,0;1.6122,-6.2271,0;3.2283,-5.0489,0;-.4315,-1.7475,0;.0015,-2.4975,0;2.1665,-1.7475,0;
Duplicates	DB12571_s0_p0_t1;DB12571_s0_p7_t0;DB12571_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12571_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12571_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12571_s0_p0_t1.sdf