CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193498_p7 (2536000)

Formula C₂₈H₃₃F₃N₅O₂

MW 528.6

InChIKey ZNYIZCRXODFSAX-STCBZDRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.38

logP 5.5401

PSA 63.95

MR 147.929

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.08242

PM7_Total_Energy_ev -6795.34721

PM7_Electronic_Energy_ev -63230.07903

PM7_Dipole_Debye 28.63905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.757

PM7_LUMO_Energy_ev -4.077

PM7_COSMO_Area_square_ang 501.42

PM7_COSMO_Volue_cubic_ang 613.64

PM7_Electron_Affinity_ev 4.077

PM7_Ionization_Energy_ev 10.757

PM7_Energy_Gap_ev 6.68

PM7_Global_Hardness_ev 3.34

PM7_Global_Softness_ev 0.2994011976047904

PM7_Chemical_Potential_ev -7.417

PM7_Electronigativity_ev 7.417

PM7_Back_Donation_Energy_ev -0.835

PM7_Electrophilicity_ev 8.235312724550898

OPENEYE_Name (2~{R},5~{R},7~{S})-~{N}-[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]-15-methyl-5-[(3~{S})-tetrahydrofuran-3-yl]-10-oxa-2,14,16-triaza-5-azoniatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(11),12,14,16,18-pentaen-17-amine

SMILES c1cc(c(c(c1)C(F)F)F)C(C)Nc2c3cc4c(cc3nc(n2)C)OCCC5N4CC[NH+](C5)C6CCOC6

Canonical_SMILES Cc1nc(N[C@@H](c2cccc(c2F)C(F)F)C)c2c(n1)cc1c(c2)N2CC[N@H+](C[C@@H]2CCO1)[C@@H]1COCC1

InChI 1/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-12-24-25(13-23(22)33-17(2)34-28)38-11-7-18-14-35(8-9-36(18)24)19-6-10-37-15-19/h3-5,12-13,16,18-19,27H,6-11,14-15H2,1-2H3,(H,32,33,34)/p+1/fC28H33F3N5O2/h32,35H/q+1

InChI_3D 1S/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-12-24-25(13-23(22)33-17(2)34-28)38-11-7-18-14-35(8-9-36(18)24)19-6-10-37-15-19/h3-5,12-13,16,18-19,27H,6-11,14-15H2,1-2H3,(H,32,33,34)/p+1/t16-,18+,19+/m1/s1

AuxInfo 1/1/N:26,25,1,2,3,16,15,18,17,21,20,4,5,19,22,27,14,23,24,7,8,6,9,10,11,12,28,13,36,37,38,33,29,30,32,31,35,34/E:(30,31)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5s6;s4;s5d10;d7s8;s6;;;;;s17;;s15;s16;;s15s19;s16s22;s14;;s7s26;s8;s9d14;d13s14;s10s17s23;s18s19s24;s13s27;s11s20;s21s22;s12;s28;s28;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s33;s32;/rC:-1.57,-7.76,0;-.9375,-6.9855,0;-1.221,-8.6971,0;3.7989,-3.5909,0;5.773,-3.9119,0;4.1534,-4.526,0;.0542,-7.1497,0;-.2293,-8.8614,0;5.1405,-4.6864,0;4.4314,-2.8164,0;5.4184,-2.9768,0;.4134,-8.0885,0;3.5209,-5.3005,0;4.8625,-6.396,0;5.2765,-.7344,0;;2.951,-2.0822,0;2.3366,-1.2932,0;3.7032,-.229,0;6.0961,-1.3072,0;-.3065,.9518,0;1.3133,.9518,0;4.3176,-1.018,0;1.0015,0,0;5.217,-7.3311,0;1.9357,-6.4267,0;1.1611,-5.7942,0;.1197,-9.7985,0;5.495,-5.6215,0;3.8755,-6.2356,0;3.9415,-1.9446,0;2.7127,-.3666,0;1.7936,-5.0197,0;6.1593,-2.3052,0;.5008,1.5426,0;1.3999,-8.2519,0;1.0569,-9.4495,0;-.8174,-10.1475,0;-2.0633,-7.6783,0;-1.114,-6.5177,0;-1.5389,-9.083,0;3.3054,-3.5107,0;6.2665,-3.9921,0;5.0315,-.2985,0;5.6469,-.3985,0;.0518,-.4973,0;-.4893,-.1031,0;3.1047,-2.558,0;2.5091,-2.3162,0;2.0014,-1.6642,0;1.913,-1.0275,0;3.5494,.2468,0;4.145,.005,0;6.2842,-.8439,0;6.5897,-1.3874,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.6534,-1.3885,0;.9488,-.4972,0;5.6846,-7.1538,0;4.7495,-7.5084,0;5.3943,-7.7986,0;2.2519,-6.0395,0;1.6194,-6.814,0;2.3229,-6.743,0;.7738,-5.478,0;.2942,-10.2671,0;1.6163,-4.5521,0;2.7309,.1331,0;

Duplicates CHEMBL5193498_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193498_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193498_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193498_p7.sdf

Formula	C₂₈H₃₃F₃N₅O₂
MW	528.6
InChIKey	ZNYIZCRXODFSAX-STCBZDRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.38
logP	5.5401
PSA	63.95
MR	147.929
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.08242
PM7_Total_Energy_ev	-6795.34721
PM7_Electronic_Energy_ev	-63230.07903
PM7_Dipole_Debye	28.63905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.757
PM7_LUMO_Energy_ev	-4.077
PM7_COSMO_Area_square_ang	501.42
PM7_COSMO_Volue_cubic_ang	613.64
PM7_Electron_Affinity_ev	4.077
PM7_Ionization_Energy_ev	10.757
PM7_Energy_Gap_ev	6.68
PM7_Global_Hardness_ev	3.34
PM7_Global_Softness_ev	0.2994011976047904
PM7_Chemical_Potential_ev	-7.417
PM7_Electronigativity_ev	7.417
PM7_Back_Donation_Energy_ev	-0.835
PM7_Electrophilicity_ev	8.235312724550898
OPENEYE_Name	(2~{R},5~{R},7~{S})-~{N}-[(1~{R})-1-[3-(difluoromethyl)-2-fluoro-phenyl]ethyl]-15-methyl-5-[(3~{S})-tetrahydrofuran-3-yl]-10-oxa-2,14,16-triaza-5-azoniatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(11),12,14,16,18-pentaen-17-amine
SMILES	c1cc(c(c(c1)C(F)F)F)C(C)Nc2c3cc4c(cc3nc(n2)C)OCCC5N4CC[NH+](C5)C6CCOC6
Canonical_SMILES	Cc1nc(N[C@@H](c2cccc(c2F)C(F)F)C)c2c(n1)cc1c(c2)N2CC[N@H+](C[C@@H]2CCO1)[C@@H]1COCC1
InChI	1/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-12-24-25(13-23(22)33-17(2)34-28)38-11-7-18-14-35(8-9-36(18)24)19-6-10-37-15-19/h3-5,12-13,16,18-19,27H,6-11,14-15H2,1-2H3,(H,32,33,34)/p+1/fC28H33F3N5O2/h32,35H/q+1
InChI_3D	1S/C28H32F3N5O2/c1-16(20-4-3-5-21(26(20)29)27(30)31)32-28-22-12-24-25(13-23(22)33-17(2)34-28)38-11-7-18-14-35(8-9-36(18)24)19-6-10-37-15-19/h3-5,12-13,16,18-19,27H,6-11,14-15H2,1-2H3,(H,32,33,34)/p+1/t16-,18+,19+/m1/s1
AuxInfo	1/1/N:26,25,1,2,3,16,15,18,17,21,20,4,5,19,22,27,14,23,24,7,8,6,9,10,11,12,28,13,36,37,38,33,29,30,32,31,35,34/E:(30,31)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5s6;s4;s5d10;d7s8;s6;;;;;s17;;s15;s16;;s15s19;s16s22;s14;;s7s26;s8;s9d14;d13s14;s10s17s23;s18s19s24;s13s27;s11s20;s21s22;s12;s28;s28;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;s33;s32;/rC:-1.57,-7.76,0;-.9375,-6.9855,0;-1.221,-8.6971,0;3.7989,-3.5909,0;5.773,-3.9119,0;4.1534,-4.526,0;.0542,-7.1497,0;-.2293,-8.8614,0;5.1405,-4.6864,0;4.4314,-2.8164,0;5.4184,-2.9768,0;.4134,-8.0885,0;3.5209,-5.3005,0;4.8625,-6.396,0;5.2765,-.7344,0;;2.951,-2.0822,0;2.3366,-1.2932,0;3.7032,-.229,0;6.0961,-1.3072,0;-.3065,.9518,0;1.3133,.9518,0;4.3176,-1.018,0;1.0015,0,0;5.217,-7.3311,0;1.9357,-6.4267,0;1.1611,-5.7942,0;.1197,-9.7985,0;5.495,-5.6215,0;3.8755,-6.2356,0;3.9415,-1.9446,0;2.7127,-.3666,0;1.7936,-5.0197,0;6.1593,-2.3052,0;.5008,1.5426,0;1.3999,-8.2519,0;1.0569,-9.4495,0;-.8174,-10.1475,0;-2.0633,-7.6783,0;-1.114,-6.5177,0;-1.5389,-9.083,0;3.3054,-3.5107,0;6.2665,-3.9921,0;5.0315,-.2985,0;5.6469,-.3985,0;.0518,-.4973,0;-.4893,-.1031,0;3.1047,-2.558,0;2.5091,-2.3162,0;2.0014,-1.6642,0;1.913,-1.0275,0;3.5494,.2468,0;4.145,.005,0;6.2842,-.8439,0;6.5897,-1.3874,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.6534,-1.3885,0;.9488,-.4972,0;5.6846,-7.1538,0;4.7495,-7.5084,0;5.3943,-7.7986,0;2.2519,-6.0395,0;1.6194,-6.814,0;2.3229,-6.743,0;.7738,-5.478,0;.2942,-10.2671,0;1.6163,-4.5521,0;2.7309,.1331,0;
Duplicates	CHEMBL5193498_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193498_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193498_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193498_p7.sdf