CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197802_p7 (2540698)

Formula C₃₀H₂₉F₃N₃O₆

MW 584.58

InChIKey ODDUDAUICYPGSR-IRNPGKCLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.79

logP 6.1103

PSA 118.49

MR 152.282

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.48054

PM7_Total_Energy_ev -7795.28326

PM7_Electronic_Energy_ev -77425.54599

PM7_Dipole_Debye 11.87399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.432

PM7_LUMO_Energy_ev -3.708

PM7_COSMO_Area_square_ang 490.52

PM7_COSMO_Volue_cubic_ang 669.1

PM7_Electron_Affinity_ev 3.708

PM7_Ionization_Energy_ev 11.432

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -7.57

PM7_Electronigativity_ev 7.57

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 7.419070429829104

OPENEYE_Name 5-[2,4-dihydroxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-~{N}-ethyl-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide

SMILES c1cc(cc(c1)OC(F)(F)F)c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)C[NH+]5CCOCC5

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(c(cc1O)O)c1cccc(c1)OC(F)(F)F

InChI 1/C30H28F3N3O6/c1-2-34-29(39)27-26(19-8-6-18(7-9-19)17-36-10-12-40-13-11-36)28(42-35-27)23-15-22(24(37)16-25(23)38)20-4-3-5-21(14-20)41-30(31,32)33/h3-9,14-16,37-38H,2,10-13,17H2,1H3,(H,34,39)/p+1/fC30H29F3N3O6/h34,36H/q+1

InChI_3D 1S/C30H28F3N3O6/c1-2-34-29(39)27-26(19-8-6-18(7-9-19)17-36-10-12-40-13-11-36)28(42-35-27)23-15-22(24(37)16-25(23)38)20-4-3-5-21(14-20)41-30(31,32)33/h3-9,14-16,37-38H,2,10-13,17H2,1H3,(H,34,39)/p+1

AuxInfo 1/1/N:27,29,1,2,7,5,6,3,4,23,24,25,26,9,8,10,28,16,11,12,17,13,14,18,19,15,21,20,22,30,40,41,42,33,31,32,37,38,34,36,39,35/E:(6,7)(8,9)(10,11)(12,13)(31,32,33)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s3d4;s2d9;d8s12;s8;s11;s5d6;d7s9;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;s16;s27;;d21;s23s24s28;s22s29;d22;s20s31;s25s26;s18;s19;s17s30;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s33;s37;s38;s32;/rC:10.6401,-2.9854,0;9.6406,-2.9527,0;2.9394,-4.3227,0;4.2696,-3.2087,0;2.294,-3.552,0;3.6242,-2.4381,0;11.1113,-3.8733,0;7.5789,-4.6102,0;9.5788,-4.6867,0;6.6388,-2.8391,0;3.9239,-4.1471,0;9.1076,-3.7988,0;8.1083,-3.7617,0;6.5744,-4.5729,0;5.0475,-5.4888,0;2.6331,-2.6058,0;10.5831,-4.7284,0;7.6433,-2.8764,0;6.0992,-3.6871,0;6.0451,-5.4213,0;4.8055,-6.4606,0;3.1824,-7.1148,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.6173,-9.3376,0;1.9911,-1.8392,0;3.8298,-8.7213,0;12.4029,-6.3099,0;5.6538,-6.9931,0;.8675,-.4975,0;3.0424,-8.1049,0;2.3949,-6.4985,0;6.4234,-6.3474,0;.8675,1.5129,0;8.1763,-2.0302,0;5.0999,-3.65,0;11.4035,-6.2742,0;12.4385,-5.3105,0;12.3672,-7.3092,0;13.4023,-6.3455,0;10.9047,-2.5612,0;9.4062,-2.511,0;2.7686,-4.7926,0;4.7622,-3.1231,0;1.8018,-3.6398,0;3.797,-1.9689,0;11.6111,-3.8896,0;7.8133,-5.0518,0;9.3123,-5.1097,0;6.4063,-2.3964,0;-.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;4.3092,-9.7314,0;4.9255,-8.9439,0;5.0111,-9.6458,0;1.6077,-2.1602,0;2.3744,-1.5181,0;4.138,-8.3275,0;3.5217,-9.115,0;2.5786,-8.2919,0;7.9432,-1.5879,0;4.834,-4.0735,0;.5465,-.8808,0;

Duplicates CHEMBL5197802_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197802_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197802_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197802_p7.sdf

Formula	C₃₀H₂₉F₃N₃O₆
MW	584.58
InChIKey	ODDUDAUICYPGSR-IRNPGKCLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.79
logP	6.1103
PSA	118.49
MR	152.282
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.48054
PM7_Total_Energy_ev	-7795.28326
PM7_Electronic_Energy_ev	-77425.54599
PM7_Dipole_Debye	11.87399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.432
PM7_LUMO_Energy_ev	-3.708
PM7_COSMO_Area_square_ang	490.52
PM7_COSMO_Volue_cubic_ang	669.1
PM7_Electron_Affinity_ev	3.708
PM7_Ionization_Energy_ev	11.432
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-7.57
PM7_Electronigativity_ev	7.57
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	7.419070429829104
OPENEYE_Name	5-[2,4-dihydroxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-~{N}-ethyl-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(cc(c1)OC(F)(F)F)c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)C[NH+]5CCOCC5
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(c(cc1O)O)c1cccc(c1)OC(F)(F)F
InChI	1/C30H28F3N3O6/c1-2-34-29(39)27-26(19-8-6-18(7-9-19)17-36-10-12-40-13-11-36)28(42-35-27)23-15-22(24(37)16-25(23)38)20-4-3-5-21(14-20)41-30(31,32)33/h3-9,14-16,37-38H,2,10-13,17H2,1H3,(H,34,39)/p+1/fC30H29F3N3O6/h34,36H/q+1
InChI_3D	1S/C30H28F3N3O6/c1-2-34-29(39)27-26(19-8-6-18(7-9-19)17-36-10-12-40-13-11-36)28(42-35-27)23-15-22(24(37)16-25(23)38)20-4-3-5-21(14-20)41-30(31,32)33/h3-9,14-16,37-38H,2,10-13,17H2,1H3,(H,34,39)/p+1
AuxInfo	1/1/N:27,29,1,2,7,5,6,3,4,23,24,25,26,9,8,10,28,16,11,12,17,13,14,18,19,15,21,20,22,30,40,41,42,33,31,32,37,38,34,36,39,35/E:(6,7)(8,9)(10,11)(12,13)(31,32,33)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s3d4;s2d9;d8s12;s8;s11;s5d6;d7s9;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;s16;s27;;d21;s23s24s28;s22s29;d22;s20s31;s25s26;s18;s19;s17s30;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s33;s37;s38;s32;/rC:10.6401,-2.9854,0;9.6406,-2.9527,0;2.9394,-4.3227,0;4.2696,-3.2087,0;2.294,-3.552,0;3.6242,-2.4381,0;11.1113,-3.8733,0;7.5789,-4.6102,0;9.5788,-4.6867,0;6.6388,-2.8391,0;3.9239,-4.1471,0;9.1076,-3.7988,0;8.1083,-3.7617,0;6.5744,-4.5729,0;5.0475,-5.4888,0;2.6331,-2.6058,0;10.5831,-4.7284,0;7.6433,-2.8764,0;6.0992,-3.6871,0;6.0451,-5.4213,0;4.8055,-6.4606,0;3.1824,-7.1148,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.6173,-9.3376,0;1.9911,-1.8392,0;3.8298,-8.7213,0;12.4029,-6.3099,0;5.6538,-6.9931,0;.8675,-.4975,0;3.0424,-8.1049,0;2.3949,-6.4985,0;6.4234,-6.3474,0;.8675,1.5129,0;8.1763,-2.0302,0;5.0999,-3.65,0;11.4035,-6.2742,0;12.4385,-5.3105,0;12.3672,-7.3092,0;13.4023,-6.3455,0;10.9047,-2.5612,0;9.4062,-2.511,0;2.7686,-4.7926,0;4.7622,-3.1231,0;1.8018,-3.6398,0;3.797,-1.9689,0;11.6111,-3.8896,0;7.8133,-5.0518,0;9.3123,-5.1097,0;6.4063,-2.3964,0;-.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;4.3092,-9.7314,0;4.9255,-8.9439,0;5.0111,-9.6458,0;1.6077,-2.1602,0;2.3744,-1.5181,0;4.138,-8.3275,0;3.5217,-9.115,0;2.5786,-8.2919,0;7.9432,-1.5879,0;4.834,-4.0735,0;.5465,-.8808,0;
Duplicates	CHEMBL5197802_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197802_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197802_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197802_p7.sdf