CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193724_p0 (2536257)

Formula C₃₂H₂₉F₁₂N₅O₂

MW 743.61

InChIKey SXUKTEXKOYYXSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 7.0991

PSA 84.75

MR 166.401

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -573.57764

PM7_Total_Energy_ev -11431.79777

PM7_Electronic_Energy_ev -95620.03969

PM7_Dipole_Debye 7.27377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -2.34

PM7_COSMO_Area_square_ang 648.6

PM7_COSMO_Volue_cubic_ang 768.74

PM7_Electron_Affinity_ev 2.34

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 7.048

PM7_Global_Hardness_ev 3.524

PM7_Global_Softness_ev 0.28376844494892167

PM7_Chemical_Potential_ev -5.864

PM7_Electronigativity_ev 5.864

PM7_Back_Donation_Energy_ev -0.881

PM7_Electrophilicity_ev 4.878901248581157

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

SMILES c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(CN3CCN(CC3)CCNCC(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)CNCCN1CCN(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

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/t23-,24-/m0/s1

AuxInfo 1/0/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)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;6.8885,-8.0274,0;.8707,-.4993,0;6.0207,-8.5318,0;0,1.0089,0;7.7622,-8.5319,0;3.4805,-.0073,0;5.1419,-11.038,0;1.7371,0,0;6.0199,-9.5318,0;.8707,1.5185,0;7.7682,-9.5407,0;2.6039,-.5053,0;5.1489,-10.0298,0;1.7414,1.0089,0;6.8915,-10.04,0;3.4848,1.0014,0;6.0133,-11.5461,0;1.7114,-5.013,0;3.4461,-5.0227,0;1.717,-4.0079,0;3.4517,-4.0176,0;2.5704,-6.5154,0;2.5927,-2.5053,0;2.5648,-7.5154,0;3.4225,-9.0202,0;2.5983,-1.5053,0;4.2857,-9.525,0;.8707,2.5185,0;8.6342,-10.0407,0;4.3535,1.4968,0;6.008,-12.5461,0;2.6125,1.5125,0;6.8921,-11.0462,0;2.576,-5.5154,0;2.5872,-3.5053,0;2.5592,-8.5154,0;3.5983,-1.5109,0;3.7809,-10.3882,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,3.5185,0;9.1342,-9.1747,0;8.1342,-10.9068,0;9.5002,-10.5407,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;7.008,-12.5514,0;5.008,-12.5407,0;6.0026,-13.546,0;-.4326,-.2506,0;6.8877,-7.5274,0;.8712,-.9993,0;5.5874,-8.2823,0;-.4338,1.2576,0;8.1945,-8.2806,0;3.9121,-.2597,0;4.7075,-11.2856,0;1.5386,-5.4822,0;1.2194,-4.9239,0;3.9391,-4.939,0;3.6136,-5.4938,0;1.2242,-4.0929,0;1.5468,-3.5378,0;3.6272,-3.5494,0;3.9435,-4.1081,0;2.0704,-6.5126,0;3.0704,-6.5182,0;3.0927,-2.5081,0;2.0928,-2.5025,0;3.0648,-7.5182,0;2.0648,-7.5126,0;3.1701,-9.4518,0;3.6749,-8.5886,0;2.0983,-1.5025,0;4.5381,-9.0934,0;2.1248,-8.763,0;3.8459,-1.9453,0;3.2809,-10.3855,0;

Duplicates CHEMBL5193724_p0;CHEMBL5201539_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193724_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193724_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193724_p0.sdf

Formula	C₃₂H₂₉F₁₂N₅O₂
MW	743.61
InChIKey	SXUKTEXKOYYXSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	7.0991
PSA	84.75
MR	166.401
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-573.57764
PM7_Total_Energy_ev	-11431.79777
PM7_Electronic_Energy_ev	-95620.03969
PM7_Dipole_Debye	7.27377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-2.34
PM7_COSMO_Area_square_ang	648.6
PM7_COSMO_Volue_cubic_ang	768.74
PM7_Electron_Affinity_ev	2.34
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	7.048
PM7_Global_Hardness_ev	3.524
PM7_Global_Softness_ev	0.28376844494892167
PM7_Chemical_Potential_ev	-5.864
PM7_Electronigativity_ev	5.864
PM7_Back_Donation_Energy_ev	-0.881
PM7_Electrophilicity_ev	4.878901248581157
OPENEYE_Name	(1~{R})-1-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-[2-[4-[(2~{R})-2-[2,8-bis(trifluoromethyl)-4-quinolyl]-2-hydroxy-ethyl]piperazin-1-yl]ethylamino]ethanol
SMILES	c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(CN3CCN(CC3)CCNCC(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)CNCCN1CCN(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
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/t23-,24-/m0/s1
AuxInfo	1/0/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)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;6.8885,-8.0274,0;.8707,-.4993,0;6.0207,-8.5318,0;0,1.0089,0;7.7622,-8.5319,0;3.4805,-.0073,0;5.1419,-11.038,0;1.7371,0,0;6.0199,-9.5318,0;.8707,1.5185,0;7.7682,-9.5407,0;2.6039,-.5053,0;5.1489,-10.0298,0;1.7414,1.0089,0;6.8915,-10.04,0;3.4848,1.0014,0;6.0133,-11.5461,0;1.7114,-5.013,0;3.4461,-5.0227,0;1.717,-4.0079,0;3.4517,-4.0176,0;2.5704,-6.5154,0;2.5927,-2.5053,0;2.5648,-7.5154,0;3.4225,-9.0202,0;2.5983,-1.5053,0;4.2857,-9.525,0;.8707,2.5185,0;8.6342,-10.0407,0;4.3535,1.4968,0;6.008,-12.5461,0;2.6125,1.5125,0;6.8921,-11.0462,0;2.576,-5.5154,0;2.5872,-3.5053,0;2.5592,-8.5154,0;3.5983,-1.5109,0;3.7809,-10.3882,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,3.5185,0;9.1342,-9.1747,0;8.1342,-10.9068,0;9.5002,-10.5407,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;7.008,-12.5514,0;5.008,-12.5407,0;6.0026,-13.546,0;-.4326,-.2506,0;6.8877,-7.5274,0;.8712,-.9993,0;5.5874,-8.2823,0;-.4338,1.2576,0;8.1945,-8.2806,0;3.9121,-.2597,0;4.7075,-11.2856,0;1.5386,-5.4822,0;1.2194,-4.9239,0;3.9391,-4.939,0;3.6136,-5.4938,0;1.2242,-4.0929,0;1.5468,-3.5378,0;3.6272,-3.5494,0;3.9435,-4.1081,0;2.0704,-6.5126,0;3.0704,-6.5182,0;3.0927,-2.5081,0;2.0928,-2.5025,0;3.0648,-7.5182,0;2.0648,-7.5126,0;3.1701,-9.4518,0;3.6749,-8.5886,0;2.0983,-1.5025,0;4.5381,-9.0934,0;2.1248,-8.763,0;3.8459,-1.9453,0;3.2809,-10.3855,0;
Duplicates	CHEMBL5193724_p0;CHEMBL5201539_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193724_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193724_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193724_p0.sdf