CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193213 (2535690)

Formula C₃₂H₄₀N₁₀O₃

MW 612.73

InChIKey QKIRTBZHSZSQET-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 45

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 3.24

logP 5.3679

PSA 144.24

MR 175.497

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.09116

PM7_Total_Energy_ev -7216.46855

PM7_Electronic_Energy_ev -74733.11713

PM7_Dipole_Debye 6.63554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 604.81

PM7_COSMO_Volue_cubic_ang 747.16

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 2.8597932198142413

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

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

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

InChI 1/C32H40N10O3/c1-20-19-33-31(35-25-12-17-44-18-13-25)38-30(20)45-26-7-5-23(6-8-26)36-32(43)37-24-10-15-42(16-11-24)29-22(3)21(2)28(39-40-29)27-9-14-34-41(27)4/h5-9,14,19,24-25H,10-13,15-18H2,1-4H3,(H,33,35,38)(H2,36,37,43)/f/h35-37H

InChI_3D 1S/C32H40N10O3/c1-20-19-33-31(35-25-12-17-44-18-13-25)38-30(20)45-26-7-5-23(6-8-26)36-32(43)37-24-10-15-42(16-11-24)29-22(3)21(2)28(39-40-29)27-9-14-34-41(27)4/h5-9,14,19,24-25H,10-13,15-18H2,1-4H3,(H,33,35,38)(H2,36,37,43)

AuxInfo 1/1/N:29,30,31,32,1,2,3,4,5,19,20,21,22,6,23,24,25,26,7,8,9,10,11,27,28,12,14,13,15,16,17,18,33,34,41,40,42,37,35,36,38,39,43,44,45/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d7;;d9;s1d2;s3d4;s9;d5s13;s10;s8;;;;;;;s19;s20;s21;s22;s19s20;s21s22;s8;s9;s10;;s7d17;d6;d13;d15s35;d16s17;s14s32s34;s15s23s24;s11s18;s17s28;s18s27;d18;s25s26;s12s16;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;s32;s32;s32;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;-.8653,-.5012,0;12.1725,-2.1571,0;9.9445,-1.1139,0;12.8419,-5.8214,0;.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;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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;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 CHEMBL5193213

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193213.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193213.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193213.sdf

Formula	C₃₂H₄₀N₁₀O₃
MW	612.73
InChIKey	QKIRTBZHSZSQET-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	45
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	3.24
logP	5.3679
PSA	144.24
MR	175.497
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.09116
PM7_Total_Energy_ev	-7216.46855
PM7_Electronic_Energy_ev	-74733.11713
PM7_Dipole_Debye	6.63554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	604.81
PM7_COSMO_Volue_cubic_ang	747.16
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	2.8597932198142413
OPENEYE_Name	1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]-4-piperidyl]-3-[4-[5-methyl-2-(tetrahydropyran-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILES	c1cc(ccc1NC(=O)NC2CCN(CC2)c3c(c(c(nn3)c4ccnn4C)C)C)Oc5c(cnc(n5)NC6CCOCC6)C
Canonical_SMILES	O=C(Nc1ccc(cc1)Oc1nc(ncc1C)NC1CCOCC1)NC1CCN(CC1)c1nnc(c(c1C)C)c1ccnn1C
InChI	1/C32H40N10O3/c1-20-19-33-31(35-25-12-17-44-18-13-25)38-30(20)45-26-7-5-23(6-8-26)36-32(43)37-24-10-15-42(16-11-24)29-22(3)21(2)28(39-40-29)27-9-14-34-41(27)4/h5-9,14,19,24-25H,10-13,15-18H2,1-4H3,(H,33,35,38)(H2,36,37,43)/f/h35-37H
InChI_3D	1S/C32H40N10O3/c1-20-19-33-31(35-25-12-17-44-18-13-25)38-30(20)45-26-7-5-23(6-8-26)36-32(43)37-24-10-15-42(16-11-24)29-22(3)21(2)28(39-40-29)27-9-14-34-41(27)4/h5-9,14,19,24-25H,10-13,15-18H2,1-4H3,(H,33,35,38)(H2,36,37,43)
AuxInfo	1/1/N:29,30,31,32,1,2,3,4,5,19,20,21,22,6,23,24,25,26,7,8,9,10,11,27,28,12,14,13,15,16,17,18,33,34,41,40,42,37,35,36,38,39,43,44,45/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d7;;d9;s1d2;s3d4;s9;d5s13;s10;s8;;;;;;;s19;s20;s21;s22;s19s20;s21s22;s8;s9;s10;;s7d17;d6;d13;d15s35;d16s17;s14s32s34;s15s23s24;s11s18;s17s28;s18s27;d18;s25s26;s12s16;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;s32;s32;s32;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;-.8653,-.5012,0;12.1725,-2.1571,0;9.9445,-1.1139,0;12.8419,-5.8214,0;.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;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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;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	CHEMBL5193213
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193213.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193213.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193213.sdf