CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187748 (2529681)

Formula C₂₇H₂₀F₃N₅O₃

MW 519.49

InChIKey CKDLMGCYOHYJQL-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.64

logP 4.8187

PSA 102.9

MR 134.234

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.95687

PM7_Total_Energy_ev -6798.18971

PM7_Electronic_Energy_ev -63597.05691

PM7_Dipole_Debye 8.00434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -1.485

PM7_COSMO_Area_square_ang 415.2

PM7_COSMO_Volue_cubic_ang 580.19

PM7_Electron_Affinity_ev 1.485

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -5.186

PM7_Electronigativity_ev 5.186

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 3.6334228586868416

OPENEYE_Name 4-[1-[2-[3-(1-methylpyrazol-4-yl)-6-quinolyl]ethyl]-6-oxo-pyridazin-3-yl]-2-(trifluoromethyl)benzoic acid

SMILES c1cc(c(cc1c2ccc(=O)n(n2)CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C)C(F)(F)F)C(=O)O

Canonical_SMILES Cn1ncc(c1)c1cnc2c(c1)cc(cc2)CCn1nc(ccc1=O)c1ccc(c(c1)C(F)(F)F)C(=O)O

InChI 1/C27H20F3N5O3/c1-34-15-20(14-32-34)19-11-18-10-16(2-5-23(18)31-13-19)8-9-35-25(36)7-6-24(33-35)17-3-4-21(26(37)38)22(12-17)27(28,29)30/h2-7,10-15H,8-9H2,1H3,(H,37,38)/f/h37H

InChI_3D 1S/C27H20F3N5O3/c1-34-15-20(14-32-34)19-11-18-10-16(2-5-23(18)31-13-19)8-9-35-25(36)7-6-24(33-35)17-3-4-21(26(37)38)22(12-17)27(28,29)30/h2-7,10-15H,8-9H2,1H3,(H,37,38)

AuxInfo 1/1/N:24,3,1,2,4,19,20,25,26,6,5,7,8,9,10,16,14,11,12,13,15,17,18,21,22,23,27,36,37,38,28,29,30,31,32,33,34,35/E:(28,29,30)(37,38)/F:24,3,1,2,4,19,20,25,26,6,5,7,8,9,10,16,14,11,12,13,15,17,18,21,22,23,27,36,37,38,28,29,30,31,32,33,35,34/E:(28,29,30)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;;d5s6;s5d8;s9d10s12;s1d7;s2;s3d6;s7d15;s4s11;;d19;s14s19;s20;s15;;s16;s25;s17;s8d18;d9;d21;s10s24s29;s22s26s30;d22;d23;s23;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s24;s24;s24;s25;s25;s26;s26;s35;/rC:-2.6045,-4.5138,0;-2.6,-5.5138,0;0,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;.8707,-.4993,0;-4.3396,-4.5165,0;3.4848,1.0014,0;5.26,-.1118,0;4.4441,-1.5086,0;1.7371,0,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4698,-4.0126,0;-3.4698,-6.0177,0;;-4.344,-5.5217,0;1.7414,1.0089,0;-4.3353,-2.5115,0;-4.3395,-1.5115,0;-3.4699,-3.0126,0;-3.4698,-1.0076,0;-3.4619,-7.7677,0;5.8239,-2.6393,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-5.2092,-6.023,0;2.6125,1.5125,0;5.9287,-.8558,0;-2.6002,-2.5088,0;5.4224,-1.7234,0;-2.5959,-1.5038,0;-3.4742,-.0077,0;-4.3257,-8.2716,0;-2.5937,-8.2638,0;-4.7079,-6.8882,0;-5.7106,-5.1577,0;-6.0745,-6.5243,0;-2.1718,-4.2631,0;-2.1663,-5.7625,0;-.4338,1.2576,0;.8707,2.0185,0;2.6011,-1.0053,0;.8712,-.9993,0;-4.7722,-4.2659,0;3.9191,1.2491,0;5.3658,.3769,0;4.0707,-1.8411,0;-4.7679,-2.7621,0;-4.7732,-1.2627,0;6.2818,-2.4385,0;5.366,-2.84,0;6.0247,-3.0972,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;-2.5914,-8.7638,0;

Duplicates CHEMBL5187748

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187748.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187748.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187748.sdf

Formula	C₂₇H₂₀F₃N₅O₃
MW	519.49
InChIKey	CKDLMGCYOHYJQL-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.64
logP	4.8187
PSA	102.9
MR	134.234
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.95687
PM7_Total_Energy_ev	-6798.18971
PM7_Electronic_Energy_ev	-63597.05691
PM7_Dipole_Debye	8.00434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-1.485
PM7_COSMO_Area_square_ang	415.2
PM7_COSMO_Volue_cubic_ang	580.19
PM7_Electron_Affinity_ev	1.485
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-5.186
PM7_Electronigativity_ev	5.186
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	3.6334228586868416
OPENEYE_Name	4-[1-[2-[3-(1-methylpyrazol-4-yl)-6-quinolyl]ethyl]-6-oxo-pyridazin-3-yl]-2-(trifluoromethyl)benzoic acid
SMILES	c1cc(c(cc1c2ccc(=O)n(n2)CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C)C(F)(F)F)C(=O)O
Canonical_SMILES	Cn1ncc(c1)c1cnc2c(c1)cc(cc2)CCn1nc(ccc1=O)c1ccc(c(c1)C(F)(F)F)C(=O)O
InChI	1/C27H20F3N5O3/c1-34-15-20(14-32-34)19-11-18-10-16(2-5-23(18)31-13-19)8-9-35-25(36)7-6-24(33-35)17-3-4-21(26(37)38)22(12-17)27(28,29)30/h2-7,10-15H,8-9H2,1H3,(H,37,38)/f/h37H
InChI_3D	1S/C27H20F3N5O3/c1-34-15-20(14-32-34)19-11-18-10-16(2-5-23(18)31-13-19)8-9-35-25(36)7-6-24(33-35)17-3-4-21(26(37)38)22(12-17)27(28,29)30/h2-7,10-15H,8-9H2,1H3,(H,37,38)
AuxInfo	1/1/N:24,3,1,2,4,19,20,25,26,6,5,7,8,9,10,16,14,11,12,13,15,17,18,21,22,23,27,36,37,38,28,29,30,31,32,33,34,35/E:(28,29,30)(37,38)/F:24,3,1,2,4,19,20,25,26,6,5,7,8,9,10,16,14,11,12,13,15,17,18,21,22,23,27,36,37,38,28,29,30,31,32,33,35,34/E:(28,29,30)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;;d5s6;s5d8;s9d10s12;s1d7;s2;s3d6;s7d15;s4s11;;d19;s14s19;s20;s15;;s16;s25;s17;s8d18;d9;d21;s10s24s29;s22s26s30;d22;d23;s23;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s24;s24;s24;s25;s25;s26;s26;s35;/rC:-2.6045,-4.5138,0;-2.6,-5.5138,0;0,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;.8707,-.4993,0;-4.3396,-4.5165,0;3.4848,1.0014,0;5.26,-.1118,0;4.4441,-1.5086,0;1.7371,0,0;3.4805,-.0073,0;4.3437,-.5122,0;-3.4698,-4.0126,0;-3.4698,-6.0177,0;;-4.344,-5.5217,0;1.7414,1.0089,0;-4.3353,-2.5115,0;-4.3395,-1.5115,0;-3.4699,-3.0126,0;-3.4698,-1.0076,0;-3.4619,-7.7677,0;5.8239,-2.6393,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-5.2092,-6.023,0;2.6125,1.5125,0;5.9287,-.8558,0;-2.6002,-2.5088,0;5.4224,-1.7234,0;-2.5959,-1.5038,0;-3.4742,-.0077,0;-4.3257,-8.2716,0;-2.5937,-8.2638,0;-4.7079,-6.8882,0;-5.7106,-5.1577,0;-6.0745,-6.5243,0;-2.1718,-4.2631,0;-2.1663,-5.7625,0;-.4338,1.2576,0;.8707,2.0185,0;2.6011,-1.0053,0;.8712,-.9993,0;-4.7722,-4.2659,0;3.9191,1.2491,0;5.3658,.3769,0;4.0707,-1.8411,0;-4.7679,-2.7621,0;-4.7732,-1.2627,0;6.2818,-2.4385,0;5.366,-2.84,0;6.0247,-3.0972,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;-2.5914,-8.7638,0;
Duplicates	CHEMBL5187748
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187748.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187748.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187748.sdf