CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191797 (2534133)

Formula C₃₂H₂₉F₃N₆O₃

MW 602.62

InChIKey VVGBSNRZVJGQFL-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.22

logP 5.6855

PSA 103.93

MR 158.47

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.15894

PM7_Total_Energy_ev -7720.19298

PM7_Electronic_Energy_ev -80529.89286

PM7_Dipole_Debye 4.53275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 490.58

PM7_COSMO_Volue_cubic_ang 697.5

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 3.398243102550755

OPENEYE_Name ~{N}-methyl-4-[6-oxo-1-[2-[3-(1-tetrahydropyran-4-ylpyrazol-4-yl)-6-quinolyl]ethyl]pyridazin-3-yl]-2-(trifluoromethyl)benzamide

SMILES c1cc(c(cc1c2ccc(=O)n(n2)CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C6CCOCC6)C(F)(F)F)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc(cc1C(F)(F)F)c1ccc(=O)n(n1)CCc1ccc2c(c1)cc(cn2)c1cnn(c1)C1CCOCC1

InChI 1/C32H29F3N6O3/c1-36-31(43)26-4-3-21(16-27(26)32(33,34)35)29-6-7-30(42)40(39-29)11-8-20-2-5-28-22(14-20)15-23(17-37-28)24-18-38-41(19-24)25-9-12-44-13-10-25/h2-7,14-19,25H,8-13H2,1H3,(H,36,43)/f/h36H

InChI_3D 1S/C32H29F3N6O3/c1-36-31(43)26-4-3-21(16-27(26)32(33,34)35)29-6-7-30(42)40(39-29)11-8-20-2-5-28-22(14-20)15-23(17-37-28)24-18-38-41(19-24)25-9-12-44-13-10-25/h2-7,14-19,25H,8-13H2,1H3,(H,36,43)

AuxInfo 1/1/N:29,3,1,2,4,19,20,30,24,25,31,26,27,6,5,7,8,9,10,16,14,11,12,13,28,15,17,18,21,22,23,32,42,43,44,38,33,34,35,37,36,39,40,41/E:(9,10)(12,13)(33,34,35)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;;d5s6;s5d8;s9d10s12;s1d7;s2;s3d6;s7d15;s4s11;;d19;s14s19;s20;s15;;;s24;s25;s24s25;;s16;s30;s17;s8d18;d9;d21;s10s28s34;s22s31s35;s23s29;d22;d23;s26s27;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s31;s31;s38;/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;6.1852,-4.3244,0;6.9562,-2.7701,0;7.0857,-4.771,0;7.8567,-3.2167,0;6.125,-3.3262,0;-2.5892,-9.2638,0;-.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;-2.5937,-8.2638,0;-3.4742,-.0077,0;-4.3257,-8.2716,0;7.926,-4.2195,0;-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;5.6884,-4.2678,0;6.0438,-4.8039,0;7.2524,-2.3672,0;6.6106,-2.4088,0;6.7884,-5.173,0;7.4292,-5.1344,0;8.3538,-3.2704,0;7.9968,-2.7368,0;5.639,-3.4434,0;-2.0892,-9.2616,0;-3.0892,-9.2661,0;-2.5869,-9.7638,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;-2.1618,-8.0119,0;

Duplicates CHEMBL5191797

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191797.sdf

Formula	C₃₂H₂₉F₃N₆O₃
MW	602.62
InChIKey	VVGBSNRZVJGQFL-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.22
logP	5.6855
PSA	103.93
MR	158.47
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.15894
PM7_Total_Energy_ev	-7720.19298
PM7_Electronic_Energy_ev	-80529.89286
PM7_Dipole_Debye	4.53275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	490.58
PM7_COSMO_Volue_cubic_ang	697.5
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	3.398243102550755
OPENEYE_Name	~{N}-methyl-4-[6-oxo-1-[2-[3-(1-tetrahydropyran-4-ylpyrazol-4-yl)-6-quinolyl]ethyl]pyridazin-3-yl]-2-(trifluoromethyl)benzamide
SMILES	c1cc(c(cc1c2ccc(=O)n(n2)CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C6CCOCC6)C(F)(F)F)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cc1C(F)(F)F)c1ccc(=O)n(n1)CCc1ccc2c(c1)cc(cn2)c1cnn(c1)C1CCOCC1
InChI	1/C32H29F3N6O3/c1-36-31(43)26-4-3-21(16-27(26)32(33,34)35)29-6-7-30(42)40(39-29)11-8-20-2-5-28-22(14-20)15-23(17-37-28)24-18-38-41(19-24)25-9-12-44-13-10-25/h2-7,14-19,25H,8-13H2,1H3,(H,36,43)/f/h36H
InChI_3D	1S/C32H29F3N6O3/c1-36-31(43)26-4-3-21(16-27(26)32(33,34)35)29-6-7-30(42)40(39-29)11-8-20-2-5-28-22(14-20)15-23(17-37-28)24-18-38-41(19-24)25-9-12-44-13-10-25/h2-7,14-19,25H,8-13H2,1H3,(H,36,43)
AuxInfo	1/1/N:29,3,1,2,4,19,20,30,24,25,31,26,27,6,5,7,8,9,10,16,14,11,12,13,28,15,17,18,21,22,23,32,42,43,44,38,33,34,35,37,36,39,40,41/E:(9,10)(12,13)(33,34,35)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;;d5s6;s5d8;s9d10s12;s1d7;s2;s3d6;s7d15;s4s11;;d19;s14s19;s20;s15;;;s24;s25;s24s25;;s16;s30;s17;s8d18;d9;d21;s10s28s34;s22s31s35;s23s29;d22;d23;s26s27;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s31;s31;s38;/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;6.1852,-4.3244,0;6.9562,-2.7701,0;7.0857,-4.771,0;7.8567,-3.2167,0;6.125,-3.3262,0;-2.5892,-9.2638,0;-.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;-2.5937,-8.2638,0;-3.4742,-.0077,0;-4.3257,-8.2716,0;7.926,-4.2195,0;-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;5.6884,-4.2678,0;6.0438,-4.8039,0;7.2524,-2.3672,0;6.6106,-2.4088,0;6.7884,-5.173,0;7.4292,-5.1344,0;8.3538,-3.2704,0;7.9968,-2.7368,0;5.639,-3.4434,0;-2.0892,-9.2616,0;-3.0892,-9.2661,0;-2.5869,-9.7638,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;-2.1618,-8.0119,0;
Duplicates	CHEMBL5191797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191797.sdf