CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189223_p7 (2531284)

Formula C₃₃H₂₉F₁₁N₉O₂

MW 792.65

InChIKey GHFIRGQXHBHXAT-JJLBTBLUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.28

logP 5.719

PSA 111.33

MR 177.829

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.41765

PM7_Total_Energy_ev -11824.07738

PM7_Electronic_Energy_ev -113948.15299

PM7_Dipole_Debye 34.09232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.944

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 630.79

PM7_COSMO_Volue_cubic_ang 815.95

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 10.944

PM7_Energy_Gap_ev 7.183

PM7_Global_Hardness_ev 3.5915

PM7_Global_Softness_ev 0.27843519420854795

PM7_Chemical_Potential_ev -7.3525

PM7_Electronigativity_ev 7.3525

PM7_Back_Donation_Energy_ev -0.897875

PM7_Electrophilicity_ev 7.525999756369205

OPENEYE_Name 4-[5-[4-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]piperazin-4-ium-1-yl]-2-pyridyl]-2-[[2,3,5-tris(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

SMILES c1cc(cc(c1C(Cn2cncn2)(C(C)[NH+]3CCN(CC3)c4ccc(nc4)n5cnn(c5=O)Cc6cc(cc(c6C(F)(F)F)C(F)(F)F)C(F)(F)F)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H]([NH+]1CCN(CC1)c1ccc(nc1)n1cnn(c1=O)Cc1cc(cc(c1C(F)(F)F)C(F)(F)F)C(F)(F)F)C)(Cn1cncn1)O

InChI 1/C33H28F11N9O2/c1-19(30(55,15-51-17-45-16-47-51)24-4-2-22(34)12-26(24)35)49-6-8-50(9-7-49)23-3-5-27(46-13-23)52-18-48-53(29(52)54)14-20-10-21(31(36,37)38)11-25(32(39,40)41)28(20)33(42,43)44/h2-5,10-13,16-19,55H,6-9,14-15H2,1H3/p+1/fC33H29F11N9O2/h49H/q+1

InChI_3D 1S/C33H28F11N9O2/c1-19(30(55,15-51-17-45-16-47-51)24-4-2-22(34)12-26(24)35)49-6-8-50(9-7-49)23-3-5-27(46-13-23)52-18-48-53(29(52)54)14-20-10-21(31(36,37)38)11-25(32(39,40)41)28(20)33(42,43)44/h2-5,10-13,16-19,55H,6-9,14-15H2,1H3/p+1/t19-,30-/m1/s1

AuxInfo 1/1/N:26,3,2,1,4,24,25,22,23,5,6,7,8,27,28,9,10,20,29,13,12,17,16,11,14,18,19,15,21,30,31,32,33,45,46,47,48,49,50,51,52,53,54,55,35,34,36,37,42,39,38,40,41,43,44/E:(6,7)(8,9)(36,37,38)(39,40,41)(42,43,44)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOFFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;s1;d5s6;s5;d6;d13s14;s2d8;s3d7;s7d11;s4;;;;;s22;s23;;s13;;s26;s11s28s29;s12;s14;s15;s8d19;s9d10;d9;d20;s10s28s36;s16s22s23;s19s20s21;s21s27s37;s24s25s29;d21;s30;s17;s18;s31;s31;s31;s32;s32;s32;s33;s33;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s44;s42;/rC:4.948,-4.7314,0;;5.2868,-5.6723,0;-.8675,.4975,0;-5.9039,2.9212,0;-7.3046,1.8974,0;6.921,-5.0891,0;.8675,1.5027,0;8.5087,-1.5872,0;7.1686,-.6812,0;5.599,-3.9655,0;-6.8978,2.8109,0;-5.3107,2.1096,0;-6.7115,1.0858,0;-5.7115,1.1878,0;.8675,.4975,0;6.27,-5.855,0;6.5888,-4.1404,0;-.8675,1.5027,0;-1.8439,2.9957,0;-2.6478,1.5919,0;1.7286,-1.0037,0;2.5982,.4974,0;2.5983,-1.5076,0;3.4679,-.0064,0;3.1244,-2.9967,0;-4.3168,2.2199,0;5.9469,-1.9802,0;4.0652,-2.6579,0;5.006,-2.319,0;-7.4879,3.6183,0;-7.4234,-.5128,0;-4.6789,-.225,0;0,2.0104,0;8.1679,-.6455,0;7.7198,-2.2043,0;-2.824,3.2021,0;6.8877,-1.6413,0;1.7328,-.0038,0;-1.735,2.0001,0;-3.3229,2.3302,0;3.4722,-1.0114,0;-2.8512,.6128,0;4.6672,-1.3782,0;6.6047,-6.7974,0;7.2364,-3.3785,0;-8.2952,3.0282,0;-6.6805,4.2083,0;-8.078,4.4256,0;-6.5099,-.9196,0;-8.3369,-.106,0;-7.8303,-1.4263,0;-3.8715,.3651,0;-5.4862,-.8151,0;-4.0888,-1.0324,0;4.4561,-4.6422,0;0,-.5,0;4.963,-6.0533,0;-1.3001,.2469,0;-5.7025,3.3788,0;-7.8018,1.8444,0;7.4126,-5.1805,0;1.3012,1.7514,0;8.9892,-1.7253,0;6.8616,-.2865,0;-1.4734,3.3314,0;1.2365,-.9153,0;1.5565,-1.4732,0;2.9198,.8802,0;2.2766,.8803,0;2.2756,-1.8895,0;2.9177,-1.8923,0;3.9605,-.0921,0;3.6387,.4635,0;3.2938,-3.4671,0;2.9549,-2.5263,0;2.6539,-3.1661,0;-4.372,2.7169,0;-4.2617,1.723,0;6.1163,-2.4506,0;5.7775,-1.5097,0;4.2346,-3.1283,0;4.9899,-.9962,0;3.9646,-.9243,0;

Duplicates CHEMBL5189223_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189223_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189223_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189223_p7.sdf

Formula	C₃₃H₂₉F₁₁N₉O₂
MW	792.65
InChIKey	GHFIRGQXHBHXAT-JJLBTBLUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.28
logP	5.719
PSA	111.33
MR	177.829
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.41765
PM7_Total_Energy_ev	-11824.07738
PM7_Electronic_Energy_ev	-113948.15299
PM7_Dipole_Debye	34.09232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.944
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	630.79
PM7_COSMO_Volue_cubic_ang	815.95
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	10.944
PM7_Energy_Gap_ev	7.183
PM7_Global_Hardness_ev	3.5915
PM7_Global_Softness_ev	0.27843519420854795
PM7_Chemical_Potential_ev	-7.3525
PM7_Electronigativity_ev	7.3525
PM7_Back_Donation_Energy_ev	-0.897875
PM7_Electrophilicity_ev	7.525999756369205
OPENEYE_Name	4-[5-[4-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]piperazin-4-ium-1-yl]-2-pyridyl]-2-[[2,3,5-tris(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(C)[NH+]3CCN(CC3)c4ccc(nc4)n5cnn(c5=O)Cc6cc(cc(c6C(F)(F)F)C(F)(F)F)C(F)(F)F)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H]([NH+]1CCN(CC1)c1ccc(nc1)n1cnn(c1=O)Cc1cc(cc(c1C(F)(F)F)C(F)(F)F)C(F)(F)F)C)(Cn1cncn1)O
InChI	1/C33H28F11N9O2/c1-19(30(55,15-51-17-45-16-47-51)24-4-2-22(34)12-26(24)35)49-6-8-50(9-7-49)23-3-5-27(46-13-23)52-18-48-53(29(52)54)14-20-10-21(31(36,37)38)11-25(32(39,40)41)28(20)33(42,43)44/h2-5,10-13,16-19,55H,6-9,14-15H2,1H3/p+1/fC33H29F11N9O2/h49H/q+1
InChI_3D	1S/C33H28F11N9O2/c1-19(30(55,15-51-17-45-16-47-51)24-4-2-22(34)12-26(24)35)49-6-8-50(9-7-49)23-3-5-27(46-13-23)52-18-48-53(29(52)54)14-20-10-21(31(36,37)38)11-25(32(39,40)41)28(20)33(42,43)44/h2-5,10-13,16-19,55H,6-9,14-15H2,1H3/p+1/t19-,30-/m1/s1
AuxInfo	1/1/N:26,3,2,1,4,24,25,22,23,5,6,7,8,27,28,9,10,20,29,13,12,17,16,11,14,18,19,15,21,30,31,32,33,45,46,47,48,49,50,51,52,53,54,55,35,34,36,37,42,39,38,40,41,43,44/E:(6,7)(8,9)(36,37,38)(39,40,41)(42,43,44)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOFFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;s1;d5s6;s5;d6;d13s14;s2d8;s3d7;s7d11;s4;;;;;s22;s23;;s13;;s26;s11s28s29;s12;s14;s15;s8d19;s9d10;d9;d20;s10s28s36;s16s22s23;s19s20s21;s21s27s37;s24s25s29;d21;s30;s17;s18;s31;s31;s31;s32;s32;s32;s33;s33;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s44;s42;/rC:4.948,-4.7314,0;;5.2868,-5.6723,0;-.8675,.4975,0;-5.9039,2.9212,0;-7.3046,1.8974,0;6.921,-5.0891,0;.8675,1.5027,0;8.5087,-1.5872,0;7.1686,-.6812,0;5.599,-3.9655,0;-6.8978,2.8109,0;-5.3107,2.1096,0;-6.7115,1.0858,0;-5.7115,1.1878,0;.8675,.4975,0;6.27,-5.855,0;6.5888,-4.1404,0;-.8675,1.5027,0;-1.8439,2.9957,0;-2.6478,1.5919,0;1.7286,-1.0037,0;2.5982,.4974,0;2.5983,-1.5076,0;3.4679,-.0064,0;3.1244,-2.9967,0;-4.3168,2.2199,0;5.9469,-1.9802,0;4.0652,-2.6579,0;5.006,-2.319,0;-7.4879,3.6183,0;-7.4234,-.5128,0;-4.6789,-.225,0;0,2.0104,0;8.1679,-.6455,0;7.7198,-2.2043,0;-2.824,3.2021,0;6.8877,-1.6413,0;1.7328,-.0038,0;-1.735,2.0001,0;-3.3229,2.3302,0;3.4722,-1.0114,0;-2.8512,.6128,0;4.6672,-1.3782,0;6.6047,-6.7974,0;7.2364,-3.3785,0;-8.2952,3.0282,0;-6.6805,4.2083,0;-8.078,4.4256,0;-6.5099,-.9196,0;-8.3369,-.106,0;-7.8303,-1.4263,0;-3.8715,.3651,0;-5.4862,-.8151,0;-4.0888,-1.0324,0;4.4561,-4.6422,0;0,-.5,0;4.963,-6.0533,0;-1.3001,.2469,0;-5.7025,3.3788,0;-7.8018,1.8444,0;7.4126,-5.1805,0;1.3012,1.7514,0;8.9892,-1.7253,0;6.8616,-.2865,0;-1.4734,3.3314,0;1.2365,-.9153,0;1.5565,-1.4732,0;2.9198,.8802,0;2.2766,.8803,0;2.2756,-1.8895,0;2.9177,-1.8923,0;3.9605,-.0921,0;3.6387,.4635,0;3.2938,-3.4671,0;2.9549,-2.5263,0;2.6539,-3.1661,0;-4.372,2.7169,0;-4.2617,1.723,0;6.1163,-2.4506,0;5.7775,-1.5097,0;4.2346,-3.1283,0;4.9899,-.9962,0;3.9646,-.9243,0;
Duplicates	CHEMBL5189223_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189223_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189223_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189223_p7.sdf