CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195721_p7 (2538454)

Formula C₂₅H₂₆FN₆O₅

MW 509.52

InChIKey PZXXERXLOKOADL-WCJCPKQBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.52

logP 1.3645

PSA 132.26

MR 138.461

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.65407

PM7_Total_Energy_ev -6473.68408

PM7_Electronic_Energy_ev -56375.47915

PM7_Dipole_Debye 12.21199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.826

PM7_LUMO_Energy_ev -3.877

PM7_COSMO_Area_square_ang 484.04

PM7_COSMO_Volue_cubic_ang 564.96

PM7_Electron_Affinity_ev 3.877

PM7_Ionization_Energy_ev 10.826

PM7_Energy_Gap_ev 6.949

PM7_Global_Hardness_ev 3.4745

PM7_Global_Softness_ev 0.2878111958555188

PM7_Chemical_Potential_ev -7.3515

PM7_Electronigativity_ev 7.3515

PM7_Back_Donation_Energy_ev -0.868625

PM7_Electrophilicity_ev 7.7773136062742845

OPENEYE_Name [(3~{a}~{S},6~{S},7~{a}~{S})-2-oxo-3-(3-oxo-4~{H}-pyrido[3,2-b][1,4]oxazin-6-yl)-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzoxazol-6-yl]-[3-(7-fluoro-2-oxo-quinoxalin-1-yl)propyl]ammonium

SMILES c1cc(cc2c1ncc(=O)n2CCC[NH2+]C3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6)F

Canonical_SMILES O=C1COc2c(N1)nc(cc2)N1C(=O)O[C@@H]2[C@@H]1CC[C@@H](C2)[NH2+]CCCn1c(=O)cnc2c1cc(F)cc2

InChI 1/C25H25FN6O5/c26-14-2-4-16-18(10-14)31(23(34)12-28-16)9-1-8-27-15-3-5-17-20(11-15)37-25(35)32(17)21-7-6-19-24(29-21)30-22(33)13-36-19/h2,4,6-7,10,12,15,17,20,27H,1,3,5,8-9,11,13H2,(H,29,30,33)/p+1/fC25H26FN6O5/h27,30H/q+1

InChI_3D 1S/C25H25FN6O5/c26-14-2-4-16-18(10-14)31(23(34)12-28-16)9-1-8-27-15-3-5-17-20(11-15)37-25(35)32(17)21-7-6-19-24(29-21)30-22(33)13-36-19/h2,4,6-7,10,12,15,17,20,27H,1,3,5,8-9,11,13H2,(H,29,30,33)/p+1/t15-,17-,20-/m0/s1

AuxInfo 1/1/N:23,3,18,1,17,2,4,25,24,5,19,12,16,9,21,6,20,7,8,22,10,14,13,11,15,37,31,27,26,28,29,30,33,32,34,35,36/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s5d6;s2;s3d5;s4;d8;;s12;;;s14;;s17;;s17;s18s19;s19s20;;s23;s23;d10s11;s6d12;s11s14;s7s13s24;s10s15s20;s21s25;d13;d14;d15;s8s16;s15s22;s9;s1;s2;s3;s4;s5;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s28;s31;s31;/rC:.8679,-.4978,0;6.7131,10.9047,0;;5.7178,10.7596,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;7.3282,10.1075,0;0,1.0057,0;5.3404,9.8274,0;6.949,9.1747,0;3.4748,.0022,0;3.4735,1.0079,0;8.561,8.5193,0;3.65,10.4116,0;8.9401,9.4522,0;4.2169,7.8572,0;3.5765,7.0884,0;2.2356,8.2052,0;3.8779,8.7981,0;2.5858,7.2624,0;2.8861,8.9722,0;2.5959,3.5124,0;2.5985,2.5124,0;2.5932,4.5124,0;5.958,9.0402,0;2.6038,-.4989,0;7.5638,8.3841,0;2.6012,1.5124,0;4.3502,9.6876,0;2.5905,5.5124,0;4.3394,1.5081,0;9.1739,7.7292,0;3.8229,11.3965,0;8.3222,10.25,0;2.7453,9.9694,0;-.8675,1.5032,0;.8677,-.9978,0;6.9006,11.3682,0;-.4327,-.2506,0;5.4091,11.1529,0;.8679,2.0135,0;3.9078,-.2479,0;9.276,9.8226,0;9.3634,9.1861,0;4.6502,8.1068,0;4.5388,7.4746,0;4.0101,6.8396,0;3.4063,6.6183,0;1.8033,7.954,0;1.9147,8.5886,0;3.556,8.4154,0;2.0938,7.1733,0;2.4058,9.1111,0;2.0959,3.5111,0;3.0959,3.5137,0;3.0985,2.5137,0;2.0985,2.5111,0;2.0932,4.5111,0;3.0932,4.5137,0;7.3749,7.9212,0;3.0905,5.5137,0;2.0905,5.5111,0;

Duplicates CHEMBL5195721_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195721_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195721_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195721_p7.sdf

Formula	C₂₅H₂₆FN₆O₅
MW	509.52
InChIKey	PZXXERXLOKOADL-WCJCPKQBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.52
logP	1.3645
PSA	132.26
MR	138.461
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.65407
PM7_Total_Energy_ev	-6473.68408
PM7_Electronic_Energy_ev	-56375.47915
PM7_Dipole_Debye	12.21199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.826
PM7_LUMO_Energy_ev	-3.877
PM7_COSMO_Area_square_ang	484.04
PM7_COSMO_Volue_cubic_ang	564.96
PM7_Electron_Affinity_ev	3.877
PM7_Ionization_Energy_ev	10.826
PM7_Energy_Gap_ev	6.949
PM7_Global_Hardness_ev	3.4745
PM7_Global_Softness_ev	0.2878111958555188
PM7_Chemical_Potential_ev	-7.3515
PM7_Electronigativity_ev	7.3515
PM7_Back_Donation_Energy_ev	-0.868625
PM7_Electrophilicity_ev	7.7773136062742845
OPENEYE_Name	[(3~{a}~{S},6~{S},7~{a}~{S})-2-oxo-3-(3-oxo-4~{H}-pyrido[3,2-b][1,4]oxazin-6-yl)-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzoxazol-6-yl]-[3-(7-fluoro-2-oxo-quinoxalin-1-yl)propyl]ammonium
SMILES	c1cc(cc2c1ncc(=O)n2CCC[NH2+]C3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6)F
Canonical_SMILES	O=C1COc2c(N1)nc(cc2)N1C(=O)O[C@@H]2[C@@H]1CC[C@@H](C2)[NH2+]CCCn1c(=O)cnc2c1cc(F)cc2
InChI	1/C25H25FN6O5/c26-14-2-4-16-18(10-14)31(23(34)12-28-16)9-1-8-27-15-3-5-17-20(11-15)37-25(35)32(17)21-7-6-19-24(29-21)30-22(33)13-36-19/h2,4,6-7,10,12,15,17,20,27H,1,3,5,8-9,11,13H2,(H,29,30,33)/p+1/fC25H26FN6O5/h27,30H/q+1
InChI_3D	1S/C25H25FN6O5/c26-14-2-4-16-18(10-14)31(23(34)12-28-16)9-1-8-27-15-3-5-17-20(11-15)37-25(35)32(17)21-7-6-19-24(29-21)30-22(33)13-36-19/h2,4,6-7,10,12,15,17,20,27H,1,3,5,8-9,11,13H2,(H,29,30,33)/p+1/t15-,17-,20-/m0/s1
AuxInfo	1/1/N:23,3,18,1,17,2,4,25,24,5,19,12,16,9,21,6,20,7,8,22,10,14,13,11,15,37,31,27,26,28,29,30,33,32,34,35,36/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s5d6;s2;s3d5;s4;d8;;s12;;;s14;;s17;;s17;s18s19;s19s20;;s23;s23;d10s11;s6d12;s11s14;s7s13s24;s10s15s20;s21s25;d13;d14;d15;s8s16;s15s22;s9;s1;s2;s3;s4;s5;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s28;s31;s31;/rC:.8679,-.4978,0;6.7131,10.9047,0;;5.7178,10.7596,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;7.3282,10.1075,0;0,1.0057,0;5.3404,9.8274,0;6.949,9.1747,0;3.4748,.0022,0;3.4735,1.0079,0;8.561,8.5193,0;3.65,10.4116,0;8.9401,9.4522,0;4.2169,7.8572,0;3.5765,7.0884,0;2.2356,8.2052,0;3.8779,8.7981,0;2.5858,7.2624,0;2.8861,8.9722,0;2.5959,3.5124,0;2.5985,2.5124,0;2.5932,4.5124,0;5.958,9.0402,0;2.6038,-.4989,0;7.5638,8.3841,0;2.6012,1.5124,0;4.3502,9.6876,0;2.5905,5.5124,0;4.3394,1.5081,0;9.1739,7.7292,0;3.8229,11.3965,0;8.3222,10.25,0;2.7453,9.9694,0;-.8675,1.5032,0;.8677,-.9978,0;6.9006,11.3682,0;-.4327,-.2506,0;5.4091,11.1529,0;.8679,2.0135,0;3.9078,-.2479,0;9.276,9.8226,0;9.3634,9.1861,0;4.6502,8.1068,0;4.5388,7.4746,0;4.0101,6.8396,0;3.4063,6.6183,0;1.8033,7.954,0;1.9147,8.5886,0;3.556,8.4154,0;2.0938,7.1733,0;2.4058,9.1111,0;2.0959,3.5111,0;3.0959,3.5137,0;3.0985,2.5137,0;2.0985,2.5111,0;2.0932,4.5111,0;3.0932,4.5137,0;7.3749,7.9212,0;3.0905,5.5137,0;2.0905,5.5111,0;
Duplicates	CHEMBL5195721_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195721_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195721_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195721_p7.sdf