CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197082 (2539933)

Formula C₃₀H₃₃ClN₁₂O₂

MW 629.12

InChIKey GAVZFQRFHIIUSC-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 14

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.14

logP 5.5991

PSA 152.83

MR 174.627

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.51263

PM7_Total_Energy_ev -7218.28812

PM7_Electronic_Energy_ev -71283.56475

PM7_Dipole_Debye 8.39922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 611.36

PM7_COSMO_Volue_cubic_ang 729.6

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -4.8585

PM7_Electronigativity_ev 4.8585

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 2.977800208149363

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

SMILES c1cc(ccc1NC(=O)NC2CCN(CC2)c3c(c(c(nn3)c4ccnn4C)C)C)Oc5c(cnc(n5)Nc6ccnn6C)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)Oc1nc(ncc1Cl)Nc1ccnn1C)NC1CCN(CC1)c1nnc(c(c1C)C)c1ccnn1C

InChI 1/C30H33ClN12O2/c1-18-19(2)27(40-39-26(18)24-9-13-33-41(24)3)43-15-11-21(12-16-43)36-30(44)35-20-5-7-22(8-6-20)45-28-23(31)17-32-29(38-28)37-25-10-14-34-42(25)4/h5-10,13-14,17,21H,11-12,15-16H2,1-4H3,(H,32,37,38)(H2,35,36,44)/f/h35-37H

InChI_3D 1S/C30H33ClN12O2/c1-18-19(2)27(40-39-26(18)24-9-13-33-41(24)3)43-15-11-21(12-16-43)36-30(44)35-20-5-7-22(8-6-20)45-28-23(31)17-32-29(38-28)37-25-10-14-34-42(25)4/h5-10,13-14,17,21H,11-12,15-16H2,1-4H3,(H,32,37,38)(H2,35,36,44)

AuxInfo 1/1/N:27,28,29,30,1,2,3,4,5,6,22,23,7,8,24,25,9,10,11,12,26,13,14,16,19,15,17,18,20,21,45,31,32,33,40,42,41,36,34,35,37,38,39,43,44/E:(5,6)(7,8)(11,12)(15,16)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s6;;;d10;s1d2;s3d4;d9;s10;d5s15;s11;s14;d6;;;;;s22;s23;s22s23;s10;s11;;;s9d20;d7;d8;d15;d17s34;d18s20;s16s29s32;s19s30s33;s17s24s25;s12s21;s19s20;s21s26;d21;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s40;s41;s42;/rC:3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;1.7394,-3.0027,0;10.1815,-11.4072,0;1.7959,3.0926,0;11.032,-11.933,0;2.109,4.0423,0;0,1.0051,0;9.6358,-8.1534,0;8.9906,-7.3894,0;3.4745,-3.0028,0;1.7334,-1.9976,0;;9.2924,-9.0981,0;10.4217,-10.4349,0;8.0054,-7.5608,0;.8674,-.4976,0;2.6052,2.5026,0;1.7348,1.0051,0;5.2065,-3.0028,0;5.7269,-6.1912,0;7.0571,-5.0772,0;6.3723,-6.9618,0;7.7024,-5.8479,0;6.0726,-5.2528,0;10.6203,-7.978,0;9.5884,-5.7447,0;11.9475,-9.5106,0;4.3679,2.776,0;.8674,1.5126,0;11.7992,-11.291,0;3.1094,4.044,0;8.3038,-9.2787,0;7.662,-8.5054,0;1.7348,0,0;11.4205,-10.3605,0;3.4178,3.088,0;7.3633,-6.7941,0;4.3405,-3.5028,0;2.6023,1.5026,0;6.0726,-3.5028,0;5.2065,-2.0028,0;.8674,-1.4976,0;-.8653,-.5012,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;1.3071,-3.254,0;9.7185,-11.5961,0;1.3199,2.9395,0;11.0677,-12.4318,0;1.8156,4.4472,0;-.4337,1.2538,0;5.2946,-5.9399,0;5.4048,-6.5736,0;7.4901,-4.8272,0;6.8856,-4.6076,0;5.9385,-7.2106,0;6.541,-7.4325,0;8.1362,-6.0966,0;8.0235,-5.4646,0;5.5803,-5.165,0;10.5326,-7.4858,0;10.708,-8.4703,0;11.1125,-7.8903,0;9.1185,-5.5739,0;10.0583,-5.9155,0;9.7592,-5.2748,0;12.3724,-9.7741,0;11.5225,-9.2472,0;12.2109,-9.0857,0;4.5239,3.2511,0;4.212,2.301,0;4.843,2.62,0;4.3405,-4.0028,0;3.0346,1.2513,0;6.5056,-3.2528,0;

Duplicates CHEMBL5197082

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197082.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197082.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197082.sdf

Formula	C₃₀H₃₃ClN₁₂O₂
MW	629.12
InChIKey	GAVZFQRFHIIUSC-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	14
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.14
logP	5.5991
PSA	152.83
MR	174.627
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.51263
PM7_Total_Energy_ev	-7218.28812
PM7_Electronic_Energy_ev	-71283.56475
PM7_Dipole_Debye	8.39922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	611.36
PM7_COSMO_Volue_cubic_ang	729.6
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-4.8585
PM7_Electronigativity_ev	4.8585
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	2.977800208149363
OPENEYE_Name	1-[4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]-4-piperidyl]urea
SMILES	c1cc(ccc1NC(=O)NC2CCN(CC2)c3c(c(c(nn3)c4ccnn4C)C)C)Oc5c(cnc(n5)Nc6ccnn6C)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)Oc1nc(ncc1Cl)Nc1ccnn1C)NC1CCN(CC1)c1nnc(c(c1C)C)c1ccnn1C
InChI	1/C30H33ClN12O2/c1-18-19(2)27(40-39-26(18)24-9-13-33-41(24)3)43-15-11-21(12-16-43)36-30(44)35-20-5-7-22(8-6-20)45-28-23(31)17-32-29(38-28)37-25-10-14-34-42(25)4/h5-10,13-14,17,21H,11-12,15-16H2,1-4H3,(H,32,37,38)(H2,35,36,44)/f/h35-37H
InChI_3D	1S/C30H33ClN12O2/c1-18-19(2)27(40-39-26(18)24-9-13-33-41(24)3)43-15-11-21(12-16-43)36-30(44)35-20-5-7-22(8-6-20)45-28-23(31)17-32-29(38-28)37-25-10-14-34-42(25)4/h5-10,13-14,17,21H,11-12,15-16H2,1-4H3,(H,32,37,38)(H2,35,36,44)
AuxInfo	1/1/N:27,28,29,30,1,2,3,4,5,6,22,23,7,8,24,25,9,10,11,12,26,13,14,16,19,15,17,18,20,21,45,31,32,33,40,42,41,36,34,35,37,38,39,43,44/E:(5,6)(7,8)(11,12)(15,16)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s6;;;d10;s1d2;s3d4;d9;s10;d5s15;s11;s14;d6;;;;;s22;s23;s22s23;s10;s11;;;s9d20;d7;d8;d15;d17s34;d18s20;s16s29s32;s19s30s33;s17s24s25;s12s21;s19s20;s21s26;d21;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s40;s41;s42;/rC:3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;1.7394,-3.0027,0;10.1815,-11.4072,0;1.7959,3.0926,0;11.032,-11.933,0;2.109,4.0423,0;0,1.0051,0;9.6358,-8.1534,0;8.9906,-7.3894,0;3.4745,-3.0028,0;1.7334,-1.9976,0;;9.2924,-9.0981,0;10.4217,-10.4349,0;8.0054,-7.5608,0;.8674,-.4976,0;2.6052,2.5026,0;1.7348,1.0051,0;5.2065,-3.0028,0;5.7269,-6.1912,0;7.0571,-5.0772,0;6.3723,-6.9618,0;7.7024,-5.8479,0;6.0726,-5.2528,0;10.6203,-7.978,0;9.5884,-5.7447,0;11.9475,-9.5106,0;4.3679,2.776,0;.8674,1.5126,0;11.7992,-11.291,0;3.1094,4.044,0;8.3038,-9.2787,0;7.662,-8.5054,0;1.7348,0,0;11.4205,-10.3605,0;3.4178,3.088,0;7.3633,-6.7941,0;4.3405,-3.5028,0;2.6023,1.5026,0;6.0726,-3.5028,0;5.2065,-2.0028,0;.8674,-1.4976,0;-.8653,-.5012,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;1.3071,-3.254,0;9.7185,-11.5961,0;1.3199,2.9395,0;11.0677,-12.4318,0;1.8156,4.4472,0;-.4337,1.2538,0;5.2946,-5.9399,0;5.4048,-6.5736,0;7.4901,-4.8272,0;6.8856,-4.6076,0;5.9385,-7.2106,0;6.541,-7.4325,0;8.1362,-6.0966,0;8.0235,-5.4646,0;5.5803,-5.165,0;10.5326,-7.4858,0;10.708,-8.4703,0;11.1125,-7.8903,0;9.1185,-5.5739,0;10.0583,-5.9155,0;9.7592,-5.2748,0;12.3724,-9.7741,0;11.5225,-9.2472,0;12.2109,-9.0857,0;4.5239,3.2511,0;4.212,2.301,0;4.843,2.62,0;4.3405,-4.0028,0;3.0346,1.2513,0;6.5056,-3.2528,0;
Duplicates	CHEMBL5197082
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197082.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197082.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197082.sdf