CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193724_p7 (2536258)

Formula C₃₂H₃₁F₁₂N₅O₂

MW 745.63

InChIKey SXUKTEXKOYYXSQ-JBZMNGPYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 82

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 5.8962

PSA 90.53

MR 168.622

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.65268

PM7_Total_Energy_ev -11443.52415

PM7_Electronic_Energy_ev -96950.3345

PM7_Dipole_Debye 17.40926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.986

PM7_LUMO_Energy_ev -6.388

PM7_COSMO_Area_square_ang 659

PM7_COSMO_Volue_cubic_ang 780.2

PM7_Electron_Affinity_ev 6.388

PM7_Ionization_Energy_ev 13.986

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -10.187

PM7_Electronigativity_ev 10.187

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 13.658195446170044

OPENEYE_Name [(2~{R})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]-[2-[4-[(2~{R})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]piperazin-4-ium-1-yl]ethyl]ammonium

SMILES c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C[NH+]3CCN(CC3)CC[NH2+]CC(c4cc(nc5c4cccc5C(F)(F)F)C(F)(F)F)O)O

Canonical_SMILES O[C@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)C[NH2+]CCN1CC[N@H+](CC1)C[C@@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)O

InChI 1/C32H29F12N5O2/c33-29(34,35)21-5-1-3-17-19(13-25(31(39,40)41)46-27(17)21)23(50)15-45-7-8-48-9-11-49(12-10-48)16-24(51)20-14-26(32(42,43)44)47-28-18(20)4-2-6-22(28)30(36,37)38/h1-6,13-14,23-24,45,50-51H,7-12,15-16H2/p+2/fC32H31F12N5O2/h45,49H/q+2

InChI_3D 1S/C32H29F12N5O2/c33-29(34,35)21-5-1-3-17-19(13-25(31(39,40)41)46-27(17)21)23(50)15-45-7-8-48-9-11-49(12-10-48)16-24(51)20-14-26(32(42,43)44)47-28-18(20)4-2-6-22(28)30(36,37)38/h1-6,13-14,23-24,45,50-51H,7-12,15-16H2/p+2/t23-,24-/m0/s1

AuxInfo 1/1/N:2,1,4,3,6,5,25,23,19,20,21,22,8,7,26,24,10,9,14,13,12,11,28,27,18,17,16,15,30,29,32,31,43,44,45,40,41,42,49,50,51,46,47,48,37,34,33,35,36,39,38/E:(9,10)(11,12)(33,34,35)(36,37,38)(39,40,41)(42,43,44)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOFFFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d5;d6;d7s9;d8s10;d9s11;d10s12;s7;s8;;;s19;s20;;;s23;;s13s24;s14s26;s11;s12;s17;s18;s15d17;s16d18;s19s20s23;s21s22s24;s25s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s37;s38;s39;s36;s37;/rC:;-.9458,-12.4167,0;.8707,-.4993,0;-1.2901,-11.4738,0;0,1.0089,0;-1.5958,-13.1883,0;3.4805,-.0073,0;-3.603,-10.1687,0;1.7371,0,0;-2.2744,-11.2975,0;.8707,1.5185,0;-2.5901,-13.0171,0;2.6039,-.5053,0;-2.6118,-10.3526,0;1.7414,1.0089,0;-2.9277,-12.0664,0;3.4848,1.0014,0;-4.2562,-10.9374,0;.9418,-4.8441,0;2.2623,-5.9692,0;1.5936,-4.079,0;2.9141,-5.2041,0;.6308,-6.5466,0;2.5927,-2.5053,0;-.0177,-7.3078,0;-1.3147,-8.8302,0;2.5983,-1.5053,0;-1.9632,-9.5914,0;.8707,2.5185,0;-3.2343,-13.7819,0;4.3535,1.4968,0;-5.2397,-10.7566,0;2.6125,1.5125,0;-3.9183,-11.8903,0;1.2793,-5.7854,0;2.583,-4.2552,0;-.6662,-8.069,0;3.5983,-1.5109,0;-2.7244,-8.9429,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,3.5185,0;-2.4695,-14.4261,0;-3.9991,-13.1376,0;-3.8786,-14.5467,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-5.4205,-11.7401,0;-5.0589,-9.7731,0;-6.2232,-10.5758,0;-.4326,-.2506,0;-.4535,-12.5037,0;.8712,-.9993,0;-.9683,-11.0911,0;-.4338,1.2576,0;-1.4243,-13.6579,0;3.9121,-.2597,0;-3.7705,-9.6976,0;.5074,-5.0917,0;.6229,-4.459,0;2.6932,-6.2228,0;2.0869,-6.4374,0;1.162,-3.8266,0;1.7663,-3.6098,0;3.35,-4.959,0;3.2319,-5.5901,0;.2502,-6.2224,0;1.0114,-6.8709,0;3.0927,-2.5081,0;2.0928,-2.5025,0;.3629,-7.6321,0;-.3983,-6.9836,0;-1.6953,-8.506,0;-.9341,-9.1545,0;2.0983,-1.5025,0;-1.5826,-9.9157,0;-.2856,-8.3933,0;3.8459,-1.9453,0;-2.6339,-8.4512,0;3.0762,-4.1731,0;-1.0468,-7.7448,0;

Duplicates CHEMBL5193724_p7;CHEMBL5201539_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193724_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193724_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193724_p7.sdf

Formula	C₃₂H₃₁F₁₂N₅O₂
MW	745.63
InChIKey	SXUKTEXKOYYXSQ-JBZMNGPYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	82
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	5.8962
PSA	90.53
MR	168.622
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.65268
PM7_Total_Energy_ev	-11443.52415
PM7_Electronic_Energy_ev	-96950.3345
PM7_Dipole_Debye	17.40926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.986
PM7_LUMO_Energy_ev	-6.388
PM7_COSMO_Area_square_ang	659
PM7_COSMO_Volue_cubic_ang	780.2
PM7_Electron_Affinity_ev	6.388
PM7_Ionization_Energy_ev	13.986
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-10.187
PM7_Electronigativity_ev	10.187
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	13.658195446170044
OPENEYE_Name	[(2~{R})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]-[2-[4-[(2~{R})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]piperazin-4-ium-1-yl]ethyl]ammonium
SMILES	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C[NH+]3CCN(CC3)CC[NH2+]CC(c4cc(nc5c4cccc5C(F)(F)F)C(F)(F)F)O)O
Canonical_SMILES	O[C@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)C[NH2+]CCN1CC[N@H+](CC1)C[C@@H](c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)O
InChI	1/C32H29F12N5O2/c33-29(34,35)21-5-1-3-17-19(13-25(31(39,40)41)46-27(17)21)23(50)15-45-7-8-48-9-11-49(12-10-48)16-24(51)20-14-26(32(42,43)44)47-28-18(20)4-2-6-22(28)30(36,37)38/h1-6,13-14,23-24,45,50-51H,7-12,15-16H2/p+2/fC32H31F12N5O2/h45,49H/q+2
InChI_3D	1S/C32H29F12N5O2/c33-29(34,35)21-5-1-3-17-19(13-25(31(39,40)41)46-27(17)21)23(50)15-45-7-8-48-9-11-49(12-10-48)16-24(51)20-14-26(32(42,43)44)47-28-18(20)4-2-6-22(28)30(36,37)38/h1-6,13-14,23-24,45,50-51H,7-12,15-16H2/p+2/t23-,24-/m0/s1
AuxInfo	1/1/N:2,1,4,3,6,5,25,23,19,20,21,22,8,7,26,24,10,9,14,13,12,11,28,27,18,17,16,15,30,29,32,31,43,44,45,40,41,42,49,50,51,46,47,48,37,34,33,35,36,39,38/E:(9,10)(11,12)(33,34,35)(36,37,38)(39,40,41)(42,43,44)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOFFFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d5;d6;d7s9;d8s10;d9s11;d10s12;s7;s8;;;s19;s20;;;s23;;s13s24;s14s26;s11;s12;s17;s18;s15d17;s16d18;s19s20s23;s21s22s24;s25s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s37;s38;s39;s36;s37;/rC:;-.9458,-12.4167,0;.8707,-.4993,0;-1.2901,-11.4738,0;0,1.0089,0;-1.5958,-13.1883,0;3.4805,-.0073,0;-3.603,-10.1687,0;1.7371,0,0;-2.2744,-11.2975,0;.8707,1.5185,0;-2.5901,-13.0171,0;2.6039,-.5053,0;-2.6118,-10.3526,0;1.7414,1.0089,0;-2.9277,-12.0664,0;3.4848,1.0014,0;-4.2562,-10.9374,0;.9418,-4.8441,0;2.2623,-5.9692,0;1.5936,-4.079,0;2.9141,-5.2041,0;.6308,-6.5466,0;2.5927,-2.5053,0;-.0177,-7.3078,0;-1.3147,-8.8302,0;2.5983,-1.5053,0;-1.9632,-9.5914,0;.8707,2.5185,0;-3.2343,-13.7819,0;4.3535,1.4968,0;-5.2397,-10.7566,0;2.6125,1.5125,0;-3.9183,-11.8903,0;1.2793,-5.7854,0;2.583,-4.2552,0;-.6662,-8.069,0;3.5983,-1.5109,0;-2.7244,-8.9429,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,3.5185,0;-2.4695,-14.4261,0;-3.9991,-13.1376,0;-3.8786,-14.5467,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-5.4205,-11.7401,0;-5.0589,-9.7731,0;-6.2232,-10.5758,0;-.4326,-.2506,0;-.4535,-12.5037,0;.8712,-.9993,0;-.9683,-11.0911,0;-.4338,1.2576,0;-1.4243,-13.6579,0;3.9121,-.2597,0;-3.7705,-9.6976,0;.5074,-5.0917,0;.6229,-4.459,0;2.6932,-6.2228,0;2.0869,-6.4374,0;1.162,-3.8266,0;1.7663,-3.6098,0;3.35,-4.959,0;3.2319,-5.5901,0;.2502,-6.2224,0;1.0114,-6.8709,0;3.0927,-2.5081,0;2.0928,-2.5025,0;.3629,-7.6321,0;-.3983,-6.9836,0;-1.6953,-8.506,0;-.9341,-9.1545,0;2.0983,-1.5025,0;-1.5826,-9.9157,0;-.2856,-8.3933,0;3.8459,-1.9453,0;-2.6339,-8.4512,0;3.0762,-4.1731,0;-1.0468,-7.7448,0;
Duplicates	CHEMBL5193724_p7;CHEMBL5201539_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193724_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193724_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193724_p7.sdf