CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12185_p7 (9927)

Formula C₂₄H₂₃FN₃O₄

MW 436.46

InChIKey ZVYVPGLRVWUPMP-OSRORGJKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.7563

PSA 109.06

MR 116.829

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.17818

PM7_Total_Energy_ev -5456.69295

PM7_Electronic_Energy_ev -47207.62641

PM7_Dipole_Debye 25.56651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.619

PM7_LUMO_Energy_ev -5.071

PM7_COSMO_Area_square_ang 404.73

PM7_COSMO_Volue_cubic_ang 481.69

PM7_Electron_Affinity_ev 5.071

PM7_Ionization_Energy_ev 11.619

PM7_Energy_Gap_ev 6.548

PM7_Global_Hardness_ev 3.274

PM7_Global_Softness_ev 0.30543677458766033

PM7_Chemical_Potential_ev -8.345

PM7_Electronigativity_ev 8.345

PM7_Back_Donation_Energy_ev -0.8185

PM7_Electrophilicity_ev 10.635159590714721

OPENEYE_Name [(10~{S},23~{S})-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]ammonium

SMILES c1c2c3c(c4c(n2)-c5cc6c(c(=O)n5C4)COC(=O)C6(CC)O)C(CCc3c(c1F)C)[NH3+]

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc(F)c(c5c4c(c3Cn1c2=O)[C@@H]([NH3+])CC5)C

InChI 1/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/p+1/fC24H23FN3O4/h26H/q+1

InChI_3D 1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/p+1/t16-,24-/m0/s1

AuxInfo 1/1/N:23,22,24,16,19,10,1,17,18,6,4,5,13,12,8,20,7,11,3,2,9,14,15,21,32,27,25,26,28,29,31,30/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d2;d3;s4;d1s2;s1d6;s5;;s9d10;s10;d12;s13;;s4;s5;s13;s16;s3s19;s12s15;s6;;s21s23;s7d9;s11s14s17;s20;d14;d15;s15s18;s21;s8;s1;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s27;s27;s31;s27;/rC:7.8431,-1.4934,0;6.9681,.0205,0;6.0826,.5285,0;7.846,.5307,0;5.2134,.0126,0;8.7199,.0295,0;6.967,-.9905,0;8.7224,-.9862,0;5.2208,-1.0009,0;2.6036,-1.5043,0;3.4792,-1.0056,0;1.7369,-1.0055,0;1.7357,0,0;2.6011,.5067,0;0,-1.0055,0;7.8459,1.5509,0;4.3375,.517,0;.8679,.5079,0;6.9602,2.0589,0;6.0746,1.5467,0;.8679,-1.5031,0;9.5846,.5318,0;2.1514,-3.0369,0;1.5096,-2.27,0;6.0972,-1.4985,0;3.4732,.0023,0;5.4709,3.1893,0;2.5984,1.5067,0;-.8653,-1.5068,0;;-.2559,-2.8446,0;9.5889,-1.4853,0;7.8436,-1.9934,0;2.6025,-2.0043,0;8.016,2.0211,0;8.3384,1.4646,0;4.0125,.897,0;4.6569,.9017,0;.5458,.8903,0;1.1901,.8903,0;6.6382,2.4415,0;7.2808,2.4426,0;5.5827,1.4572,0;9.3334,.9642,0;9.8357,.0995,0;10.0169,.783,0;2.5348,-2.7161,0;1.7679,-3.3578,0;2.4722,-3.4204,0;1.1262,-2.5909,0;1.8931,-1.9492,0;5.0016,3.0168,0;5.9402,3.3618,0;-.7484,-2.7582,0;5.2984,3.6586,0;

Duplicates DB12185_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12185_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12185_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12185_p7.sdf

Formula	C₂₄H₂₃FN₃O₄
MW	436.46
InChIKey	ZVYVPGLRVWUPMP-OSRORGJKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.7563
PSA	109.06
MR	116.829
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.17818
PM7_Total_Energy_ev	-5456.69295
PM7_Electronic_Energy_ev	-47207.62641
PM7_Dipole_Debye	25.56651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.619
PM7_LUMO_Energy_ev	-5.071
PM7_COSMO_Area_square_ang	404.73
PM7_COSMO_Volue_cubic_ang	481.69
PM7_Electron_Affinity_ev	5.071
PM7_Ionization_Energy_ev	11.619
PM7_Energy_Gap_ev	6.548
PM7_Global_Hardness_ev	3.274
PM7_Global_Softness_ev	0.30543677458766033
PM7_Chemical_Potential_ev	-8.345
PM7_Electronigativity_ev	8.345
PM7_Back_Donation_Energy_ev	-0.8185
PM7_Electrophilicity_ev	10.635159590714721
OPENEYE_Name	[(10~{S},23~{S})-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]ammonium
SMILES	c1c2c3c(c4c(n2)-c5cc6c(c(=O)n5C4)COC(=O)C6(CC)O)C(CCc3c(c1F)C)[NH3+]
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc(F)c(c5c4c(c3Cn1c2=O)[C@@H]([NH3+])CC5)C
InChI	1/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/p+1/fC24H23FN3O4/h26H/q+1
InChI_3D	1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/p+1/t16-,24-/m0/s1
AuxInfo	1/1/N:23,22,24,16,19,10,1,17,18,6,4,5,13,12,8,20,7,11,3,2,9,14,15,21,32,27,25,26,28,29,31,30/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d2;d3;s4;d1s2;s1d6;s5;;s9d10;s10;d12;s13;;s4;s5;s13;s16;s3s19;s12s15;s6;;s21s23;s7d9;s11s14s17;s20;d14;d15;s15s18;s21;s8;s1;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s27;s27;s31;s27;/rC:7.8431,-1.4934,0;6.9681,.0205,0;6.0826,.5285,0;7.846,.5307,0;5.2134,.0126,0;8.7199,.0295,0;6.967,-.9905,0;8.7224,-.9862,0;5.2208,-1.0009,0;2.6036,-1.5043,0;3.4792,-1.0056,0;1.7369,-1.0055,0;1.7357,0,0;2.6011,.5067,0;0,-1.0055,0;7.8459,1.5509,0;4.3375,.517,0;.8679,.5079,0;6.9602,2.0589,0;6.0746,1.5467,0;.8679,-1.5031,0;9.5846,.5318,0;2.1514,-3.0369,0;1.5096,-2.27,0;6.0972,-1.4985,0;3.4732,.0023,0;5.4709,3.1893,0;2.5984,1.5067,0;-.8653,-1.5068,0;;-.2559,-2.8446,0;9.5889,-1.4853,0;7.8436,-1.9934,0;2.6025,-2.0043,0;8.016,2.0211,0;8.3384,1.4646,0;4.0125,.897,0;4.6569,.9017,0;.5458,.8903,0;1.1901,.8903,0;6.6382,2.4415,0;7.2808,2.4426,0;5.5827,1.4572,0;9.3334,.9642,0;9.8357,.0995,0;10.0169,.783,0;2.5348,-2.7161,0;1.7679,-3.3578,0;2.4722,-3.4204,0;1.1262,-2.5909,0;1.8931,-1.9492,0;5.0016,3.0168,0;5.9402,3.3618,0;-.7484,-2.7582,0;5.2984,3.6586,0;
Duplicates	DB12185_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12185_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12185_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12185_p7.sdf