CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198527 (2541450)

Formula C₃₂H₃₇F₃N₁₀O₃

MW 666.71

InChIKey MQWIJXYSCRSEOB-PHPSLVJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.85

logP 6.0783

PSA 144.24

MR 175.533

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.67379

PM7_Total_Energy_ev -8573.48742

PM7_Electronic_Energy_ev -84709.3315

PM7_Dipole_Debye 8.21144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 622.32

PM7_COSMO_Volue_cubic_ang 774.79

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.962083939614405

OPENEYE_Name 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]-4-piperidyl]-3-[4-[2-(tetrahydropyran-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea

SMILES c1cc(ccc1NC(=O)NC2CCN(CC2)c3c(c(c(nn3)c4ccnn4C)C)C)Oc5c(cnc(n5)NC6CCOCC6)C(F)(F)F

Canonical_SMILES O=C(Nc1ccc(cc1)Oc1nc(ncc1C(F)(F)F)NC1CCOCC1)NC1CCN(CC1)c1nnc(c(c1C)C)c1ccnn1C

InChI 1/C32H37F3N10O3/c1-19-20(2)28(43-42-27(19)26-8-13-37-44(26)3)45-14-9-22(10-15-45)40-31(46)39-21-4-6-24(7-5-21)48-29-25(32(33,34)35)18-36-30(41-29)38-23-11-16-47-17-12-23/h4-8,13,18,22-23H,9-12,14-17H2,1-3H3,(H,36,38,41)(H2,39,40,46)/f/h38-40H

InChI_3D 1S/C32H37F3N10O3/c1-19-20(2)28(43-42-27(19)26-8-13-37-44(26)3)45-14-9-22(10-15-45)40-31(46)39-21-4-6-24(7-5-21)48-29-25(32(33,34)35)18-36-30(41-29)38-23-11-16-47-17-12-23/h4-8,13,18,22-23H,9-12,14-17H2,1-3H3,(H,36,38,41)(H2,39,40,46)

AuxInfo 1/1/N:29,30,31,1,2,3,4,5,19,20,21,22,6,23,24,25,26,7,9,10,11,27,28,12,8,14,13,15,16,17,18,32,46,47,48,33,34,41,40,42,37,35,36,38,39,43,44,45/E:(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)(33,34,35)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d7;;d9;s1d2;s3d4;s9;d5s13;s10;s8;;;;;;;s19;s20;s21;s22;s19s20;s21s22;s9;s10;;s8;s7d17;d6;d13;d15s35;d16s17;s14s31s34;s15s23s24;s11s18;s17s28;s18s27;d18;s25s26;s12s16;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s40;s41;s42;/rC:3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;1.7394,-3.0027,0;13.5801,-3.3374,0;14.4648,-3.8034,0;0,1.0051,0;;11.5325,-2.9255,0;10.5469,-2.7569,0;3.4745,-3.0028,0;1.7334,-1.9976,0;11.8785,-3.8692,0;12.8642,-4.0377,0;9.9038,-3.5227,0;.8674,-.4976,0;1.7348,1.0051,0;5.2065,-3.0028,0;7.2788,-3.9432,0;7.5784,-2.2343,0;2.2644,4.192,0;3.5913,3.0742,0;8.2689,-4.1168,0;8.5685,-2.4078,0;2.912,4.9608,0;4.2389,3.843,0;6.9386,-3.0028,0;2.6073,3.2526,0;12.1725,-2.1571,0;9.9445,-1.1139,0;12.8419,-5.8214,0;-.8653,-.5012,0;.8674,1.5126,0;14.3009,-4.7903,0;11.2388,-4.6443,0;10.2497,-4.4664,0;1.7348,0,0;13.3069,-4.9361,0;8.9188,-3.35,0;4.3405,-3.5028,0;2.6023,1.5026,0;6.0726,-3.5028,0;5.2065,-2.0028,0;3.9025,4.7902,0;.8674,-1.4976,0;-.3641,-1.3665,0;-1.3665,.3641,0;-1.7307,-1.0024,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;1.3071,-3.254,0;13.508,-2.8426,0;14.9127,-3.5812,0;-.4337,1.2538,0;6.7863,-4.0295,0;7.2788,-4.4432,0;7.7485,-1.7641,0;7.1447,-1.9855,0;1.8314,3.942,0;1.9433,4.5753,0;4.0236,2.8229,0;3.4185,2.605,0;8.0974,-4.5865,0;8.7012,-4.3681,0;9.0605,-2.3186,0;8.5671,-1.9078,0;2.479,5.2107,0;3.082,5.4309,0;4.6734,4.0904,0;4.5588,3.4587,0;6.6164,-2.6204,0;2.1148,3.1662,0;12.5567,-2.477,0;11.7882,-1.8371,0;12.4924,-1.7729,0;9.475,-1.286,0;10.4139,-.9417,0;9.7723,-.6444,0;13.2845,-6.0539,0;12.3992,-5.5889,0;12.6094,-6.2641,0;4.3405,-4.0028,0;3.0346,1.2513,0;6.0726,-4.0028,0;

Duplicates CHEMBL5198527

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198527.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198527.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198527.sdf

Formula	C₃₂H₃₇F₃N₁₀O₃
MW	666.71
InChIKey	MQWIJXYSCRSEOB-PHPSLVJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.85
logP	6.0783
PSA	144.24
MR	175.533
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.67379
PM7_Total_Energy_ev	-8573.48742
PM7_Electronic_Energy_ev	-84709.3315
PM7_Dipole_Debye	8.21144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	622.32
PM7_COSMO_Volue_cubic_ang	774.79
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.962083939614405
OPENEYE_Name	1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]-4-piperidyl]-3-[4-[2-(tetrahydropyran-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
SMILES	c1cc(ccc1NC(=O)NC2CCN(CC2)c3c(c(c(nn3)c4ccnn4C)C)C)Oc5c(cnc(n5)NC6CCOCC6)C(F)(F)F
Canonical_SMILES	O=C(Nc1ccc(cc1)Oc1nc(ncc1C(F)(F)F)NC1CCOCC1)NC1CCN(CC1)c1nnc(c(c1C)C)c1ccnn1C
InChI	1/C32H37F3N10O3/c1-19-20(2)28(43-42-27(19)26-8-13-37-44(26)3)45-14-9-22(10-15-45)40-31(46)39-21-4-6-24(7-5-21)48-29-25(32(33,34)35)18-36-30(41-29)38-23-11-16-47-17-12-23/h4-8,13,18,22-23H,9-12,14-17H2,1-3H3,(H,36,38,41)(H2,39,40,46)/f/h38-40H
InChI_3D	1S/C32H37F3N10O3/c1-19-20(2)28(43-42-27(19)26-8-13-37-44(26)3)45-14-9-22(10-15-45)40-31(46)39-21-4-6-24(7-5-21)48-29-25(32(33,34)35)18-36-30(41-29)38-23-11-16-47-17-12-23/h4-8,13,18,22-23H,9-12,14-17H2,1-3H3,(H,36,38,41)(H2,39,40,46)
AuxInfo	1/1/N:29,30,31,1,2,3,4,5,19,20,21,22,6,23,24,25,26,7,9,10,11,27,28,12,8,14,13,15,16,17,18,32,46,47,48,33,34,41,40,42,37,35,36,38,39,43,44,45/E:(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)(33,34,35)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d7;;d9;s1d2;s3d4;s9;d5s13;s10;s8;;;;;;;s19;s20;s21;s22;s19s20;s21s22;s9;s10;;s8;s7d17;d6;d13;d15s35;d16s17;s14s31s34;s15s23s24;s11s18;s17s28;s18s27;d18;s25s26;s12s16;s32;s32;s32;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s40;s41;s42;/rC:3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;1.7394,-3.0027,0;13.5801,-3.3374,0;14.4648,-3.8034,0;0,1.0051,0;;11.5325,-2.9255,0;10.5469,-2.7569,0;3.4745,-3.0028,0;1.7334,-1.9976,0;11.8785,-3.8692,0;12.8642,-4.0377,0;9.9038,-3.5227,0;.8674,-.4976,0;1.7348,1.0051,0;5.2065,-3.0028,0;7.2788,-3.9432,0;7.5784,-2.2343,0;2.2644,4.192,0;3.5913,3.0742,0;8.2689,-4.1168,0;8.5685,-2.4078,0;2.912,4.9608,0;4.2389,3.843,0;6.9386,-3.0028,0;2.6073,3.2526,0;12.1725,-2.1571,0;9.9445,-1.1139,0;12.8419,-5.8214,0;-.8653,-.5012,0;.8674,1.5126,0;14.3009,-4.7903,0;11.2388,-4.6443,0;10.2497,-4.4664,0;1.7348,0,0;13.3069,-4.9361,0;8.9188,-3.35,0;4.3405,-3.5028,0;2.6023,1.5026,0;6.0726,-3.5028,0;5.2065,-2.0028,0;3.9025,4.7902,0;.8674,-1.4976,0;-.3641,-1.3665,0;-1.3665,.3641,0;-1.7307,-1.0024,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;1.3071,-3.254,0;13.508,-2.8426,0;14.9127,-3.5812,0;-.4337,1.2538,0;6.7863,-4.0295,0;7.2788,-4.4432,0;7.7485,-1.7641,0;7.1447,-1.9855,0;1.8314,3.942,0;1.9433,4.5753,0;4.0236,2.8229,0;3.4185,2.605,0;8.0974,-4.5865,0;8.7012,-4.3681,0;9.0605,-2.3186,0;8.5671,-1.9078,0;2.479,5.2107,0;3.082,5.4309,0;4.6734,4.0904,0;4.5588,3.4587,0;6.6164,-2.6204,0;2.1148,3.1662,0;12.5567,-2.477,0;11.7882,-1.8371,0;12.4924,-1.7729,0;9.475,-1.286,0;10.4139,-.9417,0;9.7723,-.6444,0;13.2845,-6.0539,0;12.3992,-5.5889,0;12.6094,-6.2641,0;4.3405,-4.0028,0;3.0346,1.2513,0;6.0726,-4.0028,0;
Duplicates	CHEMBL5198527
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198527.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198527.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198527.sdf