CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189223_p0 (2531283)

Formula C₃₃H₂₈F₁₁N₉O₂

MW 791.64

InChIKey GHFIRGQXHBHXAT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.28

logP 5.5048

PSA 110.13

MR 176.866

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.27814

PM7_Total_Energy_ev -11817.33191

PM7_Electronic_Energy_ev -112424.30928

PM7_Dipole_Debye 7.0611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -1.866

PM7_COSMO_Area_square_ang 640.51

PM7_COSMO_Volue_cubic_ang 808.79

PM7_Electron_Affinity_ev 1.866

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 6.59

PM7_Global_Hardness_ev 3.295

PM7_Global_Softness_ev 0.30349013657056145

PM7_Chemical_Potential_ev -5.161

PM7_Electronigativity_ev 5.161

PM7_Back_Donation_Energy_ev -0.82375

PM7_Electrophilicity_ev 4.041869650986343

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-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)N3CCN(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](N1CCN(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

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/t19-,30-/m1/s1

AuxInfo 1/0/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)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9694,-3.8997,0;;3.4681,-4.765,0;-.8675,.4975,0;-5.9039,2.9212,0;-7.3046,1.8974,0;4.967,-5.6391,0;.8675,1.5027,0;8.6681,-4.5972,0;8.4977,-2.9885,0;4.9746,-3.9041,0;-6.8978,2.8109,0;-5.3107,2.1096,0;-6.7115,1.0858,0;-5.7115,1.1878,0;.8675,.4975,0;3.9618,-5.6347,0;5.4785,-4.7738,0;-.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;5.4878,-1.0233,0;-4.3168,2.2199,0;6.7171,-2.8911,0;4.9865,-1.8886,0;5.8518,-2.3898,0;-7.4879,3.6183,0;-7.4234,-.5128,0;-4.6789,-.225,0;0,2.0104,0;9.1688,-3.7298,0;7.6879,-4.3914,0;-2.824,3.2021,0;7.5824,-3.3923,0;1.7328,-.0038,0;-1.735,2.0001,0;-3.3229,2.3302,0;3.4722,-1.0114,0;-2.8512,.6128,0;6.3531,-1.5245,0;3.4567,-6.4977,0;6.4785,-4.7782,0;-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;3.7207,-3.4659,0;0,-.5,0;2.9681,-4.7628,0;-1.3001,.2469,0;-5.7025,3.3788,0;-7.8018,1.8444,0;5.2138,-6.0739,0;1.3012,1.7514,0;8.872,-5.0537,0;8.6018,-2.4995,0;-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;5.0551,-.7726,0;5.9204,-1.2739,0;5.7384,-.5906,0;-4.372,2.7169,0;-4.2617,1.723,0;6.4665,-3.3237,0;6.9677,-2.4584,0;4.7359,-2.3212,0;6.8531,-1.5253,0;

Duplicates CHEMBL5189223_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189223_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189223_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189223_p0.sdf

Formula	C₃₃H₂₈F₁₁N₉O₂
MW	791.64
InChIKey	GHFIRGQXHBHXAT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.28
logP	5.5048
PSA	110.13
MR	176.866
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.27814
PM7_Total_Energy_ev	-11817.33191
PM7_Electronic_Energy_ev	-112424.30928
PM7_Dipole_Debye	7.0611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-1.866
PM7_COSMO_Area_square_ang	640.51
PM7_COSMO_Volue_cubic_ang	808.79
PM7_Electron_Affinity_ev	1.866
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	6.59
PM7_Global_Hardness_ev	3.295
PM7_Global_Softness_ev	0.30349013657056145
PM7_Chemical_Potential_ev	-5.161
PM7_Electronigativity_ev	5.161
PM7_Back_Donation_Energy_ev	-0.82375
PM7_Electrophilicity_ev	4.041869650986343
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-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)N3CCN(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](N1CCN(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
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/t19-,30-/m1/s1
AuxInfo	1/0/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)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9694,-3.8997,0;;3.4681,-4.765,0;-.8675,.4975,0;-5.9039,2.9212,0;-7.3046,1.8974,0;4.967,-5.6391,0;.8675,1.5027,0;8.6681,-4.5972,0;8.4977,-2.9885,0;4.9746,-3.9041,0;-6.8978,2.8109,0;-5.3107,2.1096,0;-6.7115,1.0858,0;-5.7115,1.1878,0;.8675,.4975,0;3.9618,-5.6347,0;5.4785,-4.7738,0;-.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;5.4878,-1.0233,0;-4.3168,2.2199,0;6.7171,-2.8911,0;4.9865,-1.8886,0;5.8518,-2.3898,0;-7.4879,3.6183,0;-7.4234,-.5128,0;-4.6789,-.225,0;0,2.0104,0;9.1688,-3.7298,0;7.6879,-4.3914,0;-2.824,3.2021,0;7.5824,-3.3923,0;1.7328,-.0038,0;-1.735,2.0001,0;-3.3229,2.3302,0;3.4722,-1.0114,0;-2.8512,.6128,0;6.3531,-1.5245,0;3.4567,-6.4977,0;6.4785,-4.7782,0;-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;3.7207,-3.4659,0;0,-.5,0;2.9681,-4.7628,0;-1.3001,.2469,0;-5.7025,3.3788,0;-7.8018,1.8444,0;5.2138,-6.0739,0;1.3012,1.7514,0;8.872,-5.0537,0;8.6018,-2.4995,0;-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;5.0551,-.7726,0;5.9204,-1.2739,0;5.7384,-.5906,0;-4.372,2.7169,0;-4.2617,1.723,0;6.4665,-3.3237,0;6.9677,-2.4584,0;4.7359,-2.3212,0;6.8531,-1.5253,0;
Duplicates	CHEMBL5189223_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189223_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189223_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189223_p0.sdf