CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188625_p7 (102931)

Formula C₂₈H₃₀F₃N₄O₄

MW 543.57

InChIKey RFHOOFYUTGZPFH-XXXHAZGXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.93

logP 4.2719

PSA 88.1

MR 148.381

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.16913

PM7_Total_Energy_ev -7160.47963

PM7_Electronic_Energy_ev -67061.29822

PM7_Dipole_Debye 21.92779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.906

PM7_LUMO_Energy_ev -3.924

PM7_COSMO_Area_square_ang 500.32

PM7_COSMO_Volue_cubic_ang 619.51

PM7_Electron_Affinity_ev 3.924

PM7_Ionization_Energy_ev 10.906

PM7_Energy_Gap_ev 6.982

PM7_Global_Hardness_ev 3.491

PM7_Global_Softness_ev 0.2864508736751647

PM7_Chemical_Potential_ev -7.415

PM7_Electronigativity_ev 7.415

PM7_Back_Donation_Energy_ev -0.87275

PM7_Electrophilicity_ev 7.874853193927241

OPENEYE_Name ~{N}-[5-[3-(morpholin-4-ium-4-ylmethyl)phenyl]-2-morpholino-phenyl]-6-oxo-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide

SMILES c1cc(cc(c1)C[NH+]2CCOCC2)c3ccc(c(c3)NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)N5CCOCC5

Canonical_SMILES O=C(c1c[nH]c(=O)cc1C(F)(F)F)Nc1cc(ccc1N1CCOCC1)c1cccc(c1)C[NH+]1CCOCC1

InChI 1/C28H29F3N4O4/c29-28(30,31)23-16-26(36)32-17-22(23)27(37)33-24-15-21(4-5-25(24)35-8-12-39-13-9-35)20-3-1-2-19(14-20)18-34-6-10-38-11-7-34/h1-5,14-17H,6-13,18H2,(H,32,36)(H,33,37)/p+1/fC28H30F3N4O4/h32-34H/q+1

InChI_3D 1S/C28H29F3N4O4/c29-28(30,31)23-16-26(36)32-17-22(23)27(37)33-24-15-21(4-5-25(24)35-8-12-39-13-9-35)20-3-1-2-19(14-20)18-34-6-10-38-11-7-34/h1-5,14-17H,6-13,18H2,(H,32,36)(H,33,37)/p+1

AuxInfo 1/1/N:1,4,2,3,5,21,22,19,20,25,26,23,24,6,7,13,14,27,10,8,9,15,16,12,11,17,18,28,37,38,39,29,32,31,30,33,34,36,35/E:(6,7)(8,9)(10,11)(12,13)(29,30,31)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7s8;d4s6;s5;s7d11;;;d14;d13s15;s13;s15;;;;;s19;s20;s21;s22;s10;s16;s14s17;s11s19s20;s21s22s27;s12s18;d17;d18;s23s24;s25s26;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s32;s31;/rC:4.1184,-4.3925,0;4.1228,-3.3925,0;5.8534,-1.3899,0;4.9882,-4.8964,0;5.8578,-.3899,0;5.8579,-3.3951,0;4.1183,-1.3873,0;4.9881,-2.8912,0;4.9881,-1.8912,0;5.8624,-4.4002,0;4.988,.1139,0;4.1138,-.3822,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;2.3818,-.3797,0;5.8654,2.3576,0;4.1304,2.3652,0;8.8807,-6.5481,0;8.5835,-4.8388,0;5.8698,3.3628,0;4.1348,3.3704,0;9.871,-6.376,0;9.5739,-4.6666,0;6.7277,-4.9015,0;0,-1,0;0,2.0104,0;4.9957,1.8639,0;8.2419,-5.7787,0;3.2485,.119,0;-1.735,2.0001,0;2.3803,-1.3797,0;5.0045,3.8743,0;10.2226,-5.4344,0;1,-1,0;-1,-1,0;0,-2,0;3.6847,-4.6412,0;3.6901,-3.1419,0;6.2861,-1.6406,0;4.986,-5.3964,0;6.2915,-.1412,0;6.2905,-3.1444,0;3.6857,-1.638,0;-1.3001,.2469,0;1.3012,1.7514,0;6.0334,1.8867,0;6.3582,2.4418,0;3.6383,2.4538,0;3.9582,1.8958,0;8.4466,-6.7963,0;9.0501,-7.0186,0;8.5842,-4.3388,0;8.0911,-4.7517,0;6.3616,3.2728,0;6.0447,3.8312,0;3.964,3.8404,0;3.6422,3.2848,0;9.8688,-6.876,0;10.3628,-6.4659,0;10.0065,-4.416,0;9.4031,-4.1967,0;6.477,-5.3341,0;6.9783,-4.4688,0;0,2.5104,0;3.2492,.619,0;7.9192,-6.1606,0;

Duplicates ChEBI188625_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188625_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188625_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188625_p7.sdf

Formula	C₂₈H₃₀F₃N₄O₄
MW	543.57
InChIKey	RFHOOFYUTGZPFH-XXXHAZGXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.93
logP	4.2719
PSA	88.1
MR	148.381
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.16913
PM7_Total_Energy_ev	-7160.47963
PM7_Electronic_Energy_ev	-67061.29822
PM7_Dipole_Debye	21.92779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.906
PM7_LUMO_Energy_ev	-3.924
PM7_COSMO_Area_square_ang	500.32
PM7_COSMO_Volue_cubic_ang	619.51
PM7_Electron_Affinity_ev	3.924
PM7_Ionization_Energy_ev	10.906
PM7_Energy_Gap_ev	6.982
PM7_Global_Hardness_ev	3.491
PM7_Global_Softness_ev	0.2864508736751647
PM7_Chemical_Potential_ev	-7.415
PM7_Electronigativity_ev	7.415
PM7_Back_Donation_Energy_ev	-0.87275
PM7_Electrophilicity_ev	7.874853193927241
OPENEYE_Name	~{N}-[5-[3-(morpholin-4-ium-4-ylmethyl)phenyl]-2-morpholino-phenyl]-6-oxo-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide
SMILES	c1cc(cc(c1)C[NH+]2CCOCC2)c3ccc(c(c3)NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)N5CCOCC5
Canonical_SMILES	O=C(c1c[nH]c(=O)cc1C(F)(F)F)Nc1cc(ccc1N1CCOCC1)c1cccc(c1)C[NH+]1CCOCC1
InChI	1/C28H29F3N4O4/c29-28(30,31)23-16-26(36)32-17-22(23)27(37)33-24-15-21(4-5-25(24)35-8-12-39-13-9-35)20-3-1-2-19(14-20)18-34-6-10-38-11-7-34/h1-5,14-17H,6-13,18H2,(H,32,36)(H,33,37)/p+1/fC28H30F3N4O4/h32-34H/q+1
InChI_3D	1S/C28H29F3N4O4/c29-28(30,31)23-16-26(36)32-17-22(23)27(37)33-24-15-21(4-5-25(24)35-8-12-39-13-9-35)20-3-1-2-19(14-20)18-34-6-10-38-11-7-34/h1-5,14-17H,6-13,18H2,(H,32,36)(H,33,37)/p+1
AuxInfo	1/1/N:1,4,2,3,5,21,22,19,20,25,26,23,24,6,7,13,14,27,10,8,9,15,16,12,11,17,18,28,37,38,39,29,32,31,30,33,34,36,35/E:(6,7)(8,9)(10,11)(12,13)(29,30,31)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7s8;d4s6;s5;s7d11;;;d14;d13s15;s13;s15;;;;;s19;s20;s21;s22;s10;s16;s14s17;s11s19s20;s21s22s27;s12s18;d17;d18;s23s24;s25s26;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s32;s31;/rC:4.1184,-4.3925,0;4.1228,-3.3925,0;5.8534,-1.3899,0;4.9882,-4.8964,0;5.8578,-.3899,0;5.8579,-3.3951,0;4.1183,-1.3873,0;4.9881,-2.8912,0;4.9881,-1.8912,0;5.8624,-4.4002,0;4.988,.1139,0;4.1138,-.3822,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;2.3818,-.3797,0;5.8654,2.3576,0;4.1304,2.3652,0;8.8807,-6.5481,0;8.5835,-4.8388,0;5.8698,3.3628,0;4.1348,3.3704,0;9.871,-6.376,0;9.5739,-4.6666,0;6.7277,-4.9015,0;0,-1,0;0,2.0104,0;4.9957,1.8639,0;8.2419,-5.7787,0;3.2485,.119,0;-1.735,2.0001,0;2.3803,-1.3797,0;5.0045,3.8743,0;10.2226,-5.4344,0;1,-1,0;-1,-1,0;0,-2,0;3.6847,-4.6412,0;3.6901,-3.1419,0;6.2861,-1.6406,0;4.986,-5.3964,0;6.2915,-.1412,0;6.2905,-3.1444,0;3.6857,-1.638,0;-1.3001,.2469,0;1.3012,1.7514,0;6.0334,1.8867,0;6.3582,2.4418,0;3.6383,2.4538,0;3.9582,1.8958,0;8.4466,-6.7963,0;9.0501,-7.0186,0;8.5842,-4.3388,0;8.0911,-4.7517,0;6.3616,3.2728,0;6.0447,3.8312,0;3.964,3.8404,0;3.6422,3.2848,0;9.8688,-6.876,0;10.3628,-6.4659,0;10.0065,-4.416,0;9.4031,-4.1967,0;6.477,-5.3341,0;6.9783,-4.4688,0;0,2.5104,0;3.2492,.619,0;7.9192,-6.1606,0;
Duplicates	ChEBI188625_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188625_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188625_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188625_p7.sdf