CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195721_p0 (2538453)

Formula C₂₅H₂₅FN₆O₅

MW 508.51

InChIKey PZXXERXLOKOADL-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.52

logP 2.7816

PSA 127.68

MR 137.203

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.87697

PM7_Total_Energy_ev -6466.67393

PM7_Electronic_Energy_ev -56012.40006

PM7_Dipole_Debye 4.54512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 481.16

PM7_COSMO_Volue_cubic_ang 562.35

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 3.5021522551374433

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

SMILES c1cc(cc2c1ncc(=O)n2CCCNC3CCC4C(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)NCCCn1c(=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)/f/h30H

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)/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:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8679,-.4978,0;5.1656,11.7927,0;;5.5425,10.8602,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;4.1669,11.9214,0;0,1.0057,0;4.9282,10.0639,0;3.553,11.1233,0;3.4748,.0022,0;3.4735,1.0079,0;2.1737,12.1843,0;6.2855,8.8994,0;2.7878,12.9824,0;3.7942,8.0998,0;3.4536,7.1589,0;5.0944,6.5648,0;4.7775,8.2819,0;4.1037,6.3914,0;5.4284,7.5135,0;2.5959,3.5124,0;2.5985,2.5124,0;2.5932,4.5124,0;3.9369,10.1999,0;2.6038,-.4989,0;2.5602,11.2552,0;2.6012,1.5124,0;5.3072,9.1385,0;2.5905,5.5124,0;4.3394,1.5081,0;1.1823,12.3147,0;7.0486,9.5457,0;3.7884,12.8515,0;6.3603,7.8951,0;-.8675,1.5032,0;.8677,-.9978,0;5.4712,12.1884,0;-.4327,-.2506,0;6.0379,10.7921,0;.8679,2.0135,0;3.9078,-.2479,0;2.9381,13.4593,0;2.3444,13.2135,0;3.7911,8.5998,0;3.3015,8.1846,0;3.0199,7.4077,0;3.1336,6.7747,0;5.0957,6.0648,0;5.5873,6.4813,0;4.6096,7.8109,0;4.2751,5.9217,0;5.7907,7.1689,0;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;2.2559,10.8584,0;2.1568,5.7612,0;

Duplicates CHEMBL5195721_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195721_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195721_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195721_p0.sdf

Formula	C₂₅H₂₅FN₆O₅
MW	508.51
InChIKey	PZXXERXLOKOADL-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.52
logP	2.7816
PSA	127.68
MR	137.203
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.87697
PM7_Total_Energy_ev	-6466.67393
PM7_Electronic_Energy_ev	-56012.40006
PM7_Dipole_Debye	4.54512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	481.16
PM7_COSMO_Volue_cubic_ang	562.35
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	3.5021522551374433
OPENEYE_Name	6-[(3~{a}~{S},6~{S},7~{a}~{S})-6-[3-(7-fluoro-2-oxo-quinoxalin-1-yl)propylamino]-2-oxo-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzoxazol-3-yl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one
SMILES	c1cc(cc2c1ncc(=O)n2CCCNC3CCC4C(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)NCCCn1c(=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)/f/h30H
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)/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:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8679,-.4978,0;5.1656,11.7927,0;;5.5425,10.8602,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;4.1669,11.9214,0;0,1.0057,0;4.9282,10.0639,0;3.553,11.1233,0;3.4748,.0022,0;3.4735,1.0079,0;2.1737,12.1843,0;6.2855,8.8994,0;2.7878,12.9824,0;3.7942,8.0998,0;3.4536,7.1589,0;5.0944,6.5648,0;4.7775,8.2819,0;4.1037,6.3914,0;5.4284,7.5135,0;2.5959,3.5124,0;2.5985,2.5124,0;2.5932,4.5124,0;3.9369,10.1999,0;2.6038,-.4989,0;2.5602,11.2552,0;2.6012,1.5124,0;5.3072,9.1385,0;2.5905,5.5124,0;4.3394,1.5081,0;1.1823,12.3147,0;7.0486,9.5457,0;3.7884,12.8515,0;6.3603,7.8951,0;-.8675,1.5032,0;.8677,-.9978,0;5.4712,12.1884,0;-.4327,-.2506,0;6.0379,10.7921,0;.8679,2.0135,0;3.9078,-.2479,0;2.9381,13.4593,0;2.3444,13.2135,0;3.7911,8.5998,0;3.3015,8.1846,0;3.0199,7.4077,0;3.1336,6.7747,0;5.0957,6.0648,0;5.5873,6.4813,0;4.6096,7.8109,0;4.2751,5.9217,0;5.7907,7.1689,0;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;2.2559,10.8584,0;2.1568,5.7612,0;
Duplicates	CHEMBL5195721_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195721_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195721_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195721_p0.sdf