CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195885_p7 (2538625)

Formula C₂₈H₃₄F₃N₄O₆

MW 579.6

InChIKey ZGOYLLCQBCBXHF-JNXZDYAONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.18

logP 2.1486

PSA 157.39

MR 144.058

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.15585

PM7_Total_Energy_ev -7805.44336

PM7_Electronic_Energy_ev -79788.2852

PM7_Dipole_Debye 18.29243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.615

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 489.33

PM7_COSMO_Volue_cubic_ang 693.85

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 10.615

PM7_Energy_Gap_ev 6.854

PM7_Global_Hardness_ev 3.427

PM7_Global_Softness_ev 0.29180040852057193

PM7_Chemical_Potential_ev -7.188

PM7_Electronigativity_ev 7.188

PM7_Back_Donation_Energy_ev -0.85675

PM7_Electrophilicity_ev 7.53827604318646

OPENEYE_Name [(1~{R},2~{S})-2-hydroxy-3-[[(1~{S})-1-[[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-3-oxo-1-[(3,4,5-trifluorophenoxy)methyl]propyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(COc3cc(c(c(c3)F)F)F)[NH3+])O

Canonical_SMILES COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](COc1cc(F)c(c(c1)F)F)[NH3+])O)CC(C)C

InChI 1/C28H33F3N4O6/c1-14(2)8-22(34-27(38)25(36)20(32)13-41-16-10-18(29)24(31)19(30)11-16)26(37)35-23(28(39)40-3)9-15-12-33-21-7-5-4-6-17(15)21/h4-7,10-12,14,20,22-23,25,33,36H,8-9,13,32H2,1-3H3,(H,34,38)(H,35,37)/p+1/fC28H34F3N4O6/h32,34-35H/q+1

InChI_3D 1S/C28H33F3N4O6/c1-14(2)8-22(34-27(38)25(36)20(32)13-41-16-10-18(29)24(31)19(30)11-16)26(37)35-23(28(39)40-3)9-15-12-33-21-7-5-4-6-17(15)21/h4-7,10-12,14,20,22-23,25,33,36H,8-9,13,32H2,1-3H3,(H,34,38)(H,35,37)/p+1/t20-,22+,23+,25+/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,22,21,5,6,7,23,27,9,11,8,12,13,28,10,24,26,14,25,15,16,17,39,40,41,30,29,31,32,36,33,34,35,38,37/E:(1,2)(10,11)(18,19)(29,30)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d7s8;d4s8;d5s6;s5;d6;d12s13;;;;;;;s9;;;s15s22;s16;s17s21;s18s19s22;s23s25;s7s10;s28;s16s24;s15s26;d15;d16;d17;s25;s11s23;s17s20;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s36;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;7.9472,-10.4346,0;6.6579,-9.2736,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.6355,-9.4844,0;7.2746,-11.1816,0;5.9853,-10.0206,0;6.2902,-10.9784,0;5.4727,-2.8269,0;7.0688,-4.937,0;5.1366,-1.3589,0;4.1885,-5.347,0;2.9284,-4.7049,0;6.2957,-.0718,0;3.2345,-1.9769,0;4.8306,-4.087,0;7.9957,-7.7903,0;5.7816,-3.778,0;7.3777,-5.8881,0;4.1856,-1.6679,0;3.8795,-4.3959,0;7.6867,-6.8392,0;2.6938,1.3169,0;6.7356,-7.1482,0;6.0906,-4.7291,0;4.4945,-2.619,0;6.1418,-2.0838,0;7.7379,-4.1939,0;5.8798,-2.0281,0;8.3288,-5.5791,0;8.3046,-8.7413,0;5.3446,-.3808,0;7.5863,-12.1318,0;5.0077,-9.8098,0;5.621,-11.7215,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.4364,-10.5379,0;6.5041,-8.7979,0;3.7858,.5023,0;4.664,-5.1925,0;3.7129,-5.5015,0;4.343,-5.8226,0;3.0829,-5.1805,0;2.7739,-4.2294,0;2.4529,-4.8594,0;6.1412,.4037,0;6.4502,-.5474,0;6.7712,.0827,0;2.759,-2.1314,0;3.389,-2.4524,0;4.9851,-4.5625,0;4.6761,-3.6114,0;8.4712,-7.6358,0;7.5201,-7.9447,0;6.2572,-3.6235,0;6.9022,-6.0426,0;4.0311,-1.1924,0;3.725,-3.9204,0;8.1622,-6.6847,0;2.8483,1.7924,0;6.8901,-7.6237,0;6.5811,-6.6726,0;5.756,-5.1006,0;4.16,-2.9905,0;8.4328,-5.0901,0;6.2601,-7.3026,0;

Duplicates CHEMBL5195885_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195885_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195885_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195885_p7.sdf

Formula	C₂₈H₃₄F₃N₄O₆
MW	579.6
InChIKey	ZGOYLLCQBCBXHF-JNXZDYAONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.18
logP	2.1486
PSA	157.39
MR	144.058
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.15585
PM7_Total_Energy_ev	-7805.44336
PM7_Electronic_Energy_ev	-79788.2852
PM7_Dipole_Debye	18.29243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.615
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	489.33
PM7_COSMO_Volue_cubic_ang	693.85
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	10.615
PM7_Energy_Gap_ev	6.854
PM7_Global_Hardness_ev	3.427
PM7_Global_Softness_ev	0.29180040852057193
PM7_Chemical_Potential_ev	-7.188
PM7_Electronigativity_ev	7.188
PM7_Back_Donation_Energy_ev	-0.85675
PM7_Electrophilicity_ev	7.53827604318646
OPENEYE_Name	[(1~{R},2~{S})-2-hydroxy-3-[[(1~{S})-1-[[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-3-oxo-1-[(3,4,5-trifluorophenoxy)methyl]propyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(COc3cc(c(c(c3)F)F)F)[NH3+])O
Canonical_SMILES	COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@@H](COc1cc(F)c(c(c1)F)F)[NH3+])O)CC(C)C
InChI	1/C28H33F3N4O6/c1-14(2)8-22(34-27(38)25(36)20(32)13-41-16-10-18(29)24(31)19(30)11-16)26(37)35-23(28(39)40-3)9-15-12-33-21-7-5-4-6-17(15)21/h4-7,10-12,14,20,22-23,25,33,36H,8-9,13,32H2,1-3H3,(H,34,38)(H,35,37)/p+1/fC28H34F3N4O6/h32,34-35H/q+1
InChI_3D	1S/C28H33F3N4O6/c1-14(2)8-22(34-27(38)25(36)20(32)13-41-16-10-18(29)24(31)19(30)11-16)26(37)35-23(28(39)40-3)9-15-12-33-21-7-5-4-6-17(15)21/h4-7,10-12,14,20,22-23,25,33,36H,8-9,13,32H2,1-3H3,(H,34,38)(H,35,37)/p+1/t20-,22+,23+,25+/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,22,21,5,6,7,23,27,9,11,8,12,13,28,10,24,26,14,25,15,16,17,39,40,41,30,29,31,32,36,33,34,35,38,37/E:(1,2)(10,11)(18,19)(29,30)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d7s8;d4s8;d5s6;s5;d6;d12s13;;;;;;;s9;;;s15s22;s16;s17s21;s18s19s22;s23s25;s7s10;s28;s16s24;s15s26;d15;d16;d17;s25;s11s23;s17s20;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s36;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;7.9472,-10.4346,0;6.6579,-9.2736,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.6355,-9.4844,0;7.2746,-11.1816,0;5.9853,-10.0206,0;6.2902,-10.9784,0;5.4727,-2.8269,0;7.0688,-4.937,0;5.1366,-1.3589,0;4.1885,-5.347,0;2.9284,-4.7049,0;6.2957,-.0718,0;3.2345,-1.9769,0;4.8306,-4.087,0;7.9957,-7.7903,0;5.7816,-3.778,0;7.3777,-5.8881,0;4.1856,-1.6679,0;3.8795,-4.3959,0;7.6867,-6.8392,0;2.6938,1.3169,0;6.7356,-7.1482,0;6.0906,-4.7291,0;4.4945,-2.619,0;6.1418,-2.0838,0;7.7379,-4.1939,0;5.8798,-2.0281,0;8.3288,-5.5791,0;8.3046,-8.7413,0;5.3446,-.3808,0;7.5863,-12.1318,0;5.0077,-9.8098,0;5.621,-11.7215,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.4364,-10.5379,0;6.5041,-8.7979,0;3.7858,.5023,0;4.664,-5.1925,0;3.7129,-5.5015,0;4.343,-5.8226,0;3.0829,-5.1805,0;2.7739,-4.2294,0;2.4529,-4.8594,0;6.1412,.4037,0;6.4502,-.5474,0;6.7712,.0827,0;2.759,-2.1314,0;3.389,-2.4524,0;4.9851,-4.5625,0;4.6761,-3.6114,0;8.4712,-7.6358,0;7.5201,-7.9447,0;6.2572,-3.6235,0;6.9022,-6.0426,0;4.0311,-1.1924,0;3.725,-3.9204,0;8.1622,-6.6847,0;2.8483,1.7924,0;6.8901,-7.6237,0;6.5811,-6.6726,0;5.756,-5.1006,0;4.16,-2.9905,0;8.4328,-5.0901,0;6.2601,-7.3026,0;
Duplicates	CHEMBL5195885_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195885_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195885_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195885_p7.sdf