CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196339_p0 (2539111)

Formula C₃₁H₃₀F₅N₉O₂

MW 655.64

InChIKey AMLRYRUQLMJATQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 82

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 2

XLogP3 0

XLogP 3.47

logP 3.4672

PSA 110.13

MR 166.862

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.90925

PM7_Total_Energy_ev -8803.79809

PM7_Electronic_Energy_ev -80501.03114

PM7_Dipole_Debye 6.48563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 591.16

PM7_COSMO_Volue_cubic_ang 718.87

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 2.8149336132248752

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-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

SMILES c1cc(cc(c1)C(F)(F)F)Cn2c(=O)n(cn2)c3ccc(cn3)N4CCN(CC4)C(C)C(c5ccc(cc5F)F)(Cn6cncn6)O

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](N1CCN(CC1)c1ccc(nc1)n1cnn(c1=O)Cc1cccc(c1)C(F)(F)F)C)(Cn1ncnc1)O

InChI 1/C31H30F5N9O2/c1-21(30(47,17-43-19-37-18-39-43)26-7-5-24(32)14-27(26)33)41-9-11-42(12-10-41)25-6-8-28(38-15-25)44-20-40-45(29(44)46)16-22-3-2-4-23(13-22)31(34,35)36/h2-8,13-15,18-21,47H,9-12,16-17H2,1H3

InChI_3D 1S/C31H30F5N9O2/c1-21(30(47,17-43-19-37-18-39-43)26-7-5-24(32)14-27(26)33)41-9-11-42(12-10-41)25-6-8-28(38-15-25)44-20-40-45(29(44)46)16-22-3-2-4-23(13-22)31(34,35)36/h2-8,13-15,18-21,47H,9-12,16-17H2,1H3/t21-,30-/m1/s1

AuxInfo 1/0/N:26,1,2,3,6,5,4,7,24,25,22,23,8,9,10,27,28,11,12,20,29,13,14,17,16,15,18,19,21,30,31,43,44,45,46,47,33,32,34,35,40,37,36,38,39,41,42/E:(9,10)(11,12)(34,35,36)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;;;;;s2d8;d3s8;s4;s5d10;s6d9;s9d15;s7;;;;;s22;s23;;s13;;s26;s15s28s29;s14;s10d19;s11d12;d11;d20;s12s28s34;s16s22s23;s19s20s21;s21s27s35;s24s25s29;d21;s30;s17;s18;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s42;/rC:-6.7069,1.0797,0;-5.7135,1.1943,0;-7.3037,1.8886,0;3.9694,-3.8997,0;;3.4681,-4.765,0;-.8675,.4975,0;-5.9074,2.9185,0;4.967,-5.6391,0;.8675,1.5027,0;8.6681,-4.5972,0;8.4977,-2.9885,0;-5.3107,2.1096,0;-6.9069,2.8121,0;4.9746,-3.9041,0;.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;-7.5006,3.6169,0;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;-8.3053,3.0232,0;-6.6958,4.2105,0;-8.0942,4.4216,0;-6.9063,.6211,0;-5.4167,.7919,0;-7.8004,1.8313,0;3.7207,-3.4659,0;0,-.5,0;2.9681,-4.7628,0;-1.3001,.2469,0;-5.706,3.3762,0;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 CHEMBL5196339_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196339_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196339_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196339_p0.sdf

Formula	C₃₁H₃₀F₅N₉O₂
MW	655.64
InChIKey	AMLRYRUQLMJATQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	82
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	2
XLogP3	0
XLogP	3.47
logP	3.4672
PSA	110.13
MR	166.862
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.90925
PM7_Total_Energy_ev	-8803.79809
PM7_Electronic_Energy_ev	-80501.03114
PM7_Dipole_Debye	6.48563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	591.16
PM7_COSMO_Volue_cubic_ang	718.87
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	2.8149336132248752
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-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILES	c1cc(cc(c1)C(F)(F)F)Cn2c(=O)n(cn2)c3ccc(cn3)N4CCN(CC4)C(C)C(c5ccc(cc5F)F)(Cn6cncn6)O
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](N1CCN(CC1)c1ccc(nc1)n1cnn(c1=O)Cc1cccc(c1)C(F)(F)F)C)(Cn1ncnc1)O
InChI	1/C31H30F5N9O2/c1-21(30(47,17-43-19-37-18-39-43)26-7-5-24(32)14-27(26)33)41-9-11-42(12-10-41)25-6-8-28(38-15-25)44-20-40-45(29(44)46)16-22-3-2-4-23(13-22)31(34,35)36/h2-8,13-15,18-21,47H,9-12,16-17H2,1H3
InChI_3D	1S/C31H30F5N9O2/c1-21(30(47,17-43-19-37-18-39-43)26-7-5-24(32)14-27(26)33)41-9-11-42(12-10-41)25-6-8-28(38-15-25)44-20-40-45(29(44)46)16-22-3-2-4-23(13-22)31(34,35)36/h2-8,13-15,18-21,47H,9-12,16-17H2,1H3/t21-,30-/m1/s1
AuxInfo	1/0/N:26,1,2,3,6,5,4,7,24,25,22,23,8,9,10,27,28,11,12,20,29,13,14,17,16,15,18,19,21,30,31,43,44,45,46,47,33,32,34,35,40,37,36,38,39,41,42/E:(9,10)(11,12)(34,35,36)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;;;;;s2d8;d3s8;s4;s5d10;s6d9;s9d15;s7;;;;;s22;s23;;s13;;s26;s15s28s29;s14;s10d19;s11d12;d11;d20;s12s28s34;s16s22s23;s19s20s21;s21s27s35;s24s25s29;d21;s30;s17;s18;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s42;/rC:-6.7069,1.0797,0;-5.7135,1.1943,0;-7.3037,1.8886,0;3.9694,-3.8997,0;;3.4681,-4.765,0;-.8675,.4975,0;-5.9074,2.9185,0;4.967,-5.6391,0;.8675,1.5027,0;8.6681,-4.5972,0;8.4977,-2.9885,0;-5.3107,2.1096,0;-6.9069,2.8121,0;4.9746,-3.9041,0;.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;-7.5006,3.6169,0;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;-8.3053,3.0232,0;-6.6958,4.2105,0;-8.0942,4.4216,0;-6.9063,.6211,0;-5.4167,.7919,0;-7.8004,1.8313,0;3.7207,-3.4659,0;0,-.5,0;2.9681,-4.7628,0;-1.3001,.2469,0;-5.706,3.3762,0;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	CHEMBL5196339_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196339_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196339_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196339_p0.sdf