CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189365 (2531428)

Formula C₃₃H₃₆N₁₀O₄

MW 636.71

InChIKey DTYUAFQIQYXAKJ-FRXNUWGWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.51

logP 4.0617

PSA 174.26

MR 182.883

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.99364

PM7_Total_Energy_ev -7580.12844

PM7_Electronic_Energy_ev -74929.52543

PM7_Dipole_Debye 8.00183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 642.39

PM7_COSMO_Volue_cubic_ang 740.76

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -4.6245

PM7_Electronigativity_ev 4.6245

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 2.7973839437540877

OPENEYE_Name ~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-[4-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperazin-1-yl]-3-pyridyl]-1-isopropyl-indazole-4-carboxamide

SMILES c1cc(ncc1c2cc(c3cnn(c3c2)C(C)C)C(=O)NCc4c(cc([nH]c4=O)C)C)N5CCN(CC5)c6ncc(cn6)C(=O)NO

Canonical_SMILES ONC(=O)c1cnc(nc1)N1CCN(CC1)c1ccc(cn1)c1cc(C(=O)NCc2c(C)cc([nH]c2=O)C)c2c(c1)n(nc2)C(C)C

InChI 1/C33H36N10O4/c1-19(2)43-28-13-23(12-25(27(28)18-38-43)31(45)35-17-26-20(3)11-21(4)39-32(26)46)22-5-6-29(34-14-22)41-7-9-42(10-8-41)33-36-15-24(16-37-33)30(44)40-47/h5-6,11-16,18-19,47H,7-10,17H2,1-4H3,(H,35,45)(H,39,46)(H,40,44)/f/h35,39-40H

InChI_3D 1S/C33H36N10O4/c1-19(2)43-28-13-23(12-25(27(28)18-38-43)31(45)35-17-26-20(3)11-21(4)39-32(26)46)22-5-6-29(34-14-22)41-7-9-42(10-8-41)33-36-15-24(16-37-33)30(44)40-47/h5-6,11-16,18-19,47H,7-10,17H2,1-4H3,(H,35,45)(H,39,46)(H,40,44)

AuxInfo 1/1/N:30,31,28,29,1,2,24,25,26,27,17,3,4,6,7,8,32,5,33,18,20,10,11,13,12,19,9,14,15,23,22,21,16,34,42,35,36,37,39,43,40,41,38,46,45,44,47/E:(1,2)(7,8)(9,10)(15,16)(36,37)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s5;s1d6;d3s4s10;s3d9;d7s8;d4s9;s2;;;s17;d18;d17;s19;s12;s13;;;s24;s25;s18;s20;;;s19;s30s31;s6d15;s7d16;d8s16;d5;s14s33s37;s20s21;s15s24s25;s16s26s27;s22s32;s23;d21;d22;d23;s43;s1;s2;s3;s4;s5;s6;s7;s8;s17;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s39;s42;s43;s47;/rC:-1.7328,1.002,0;-2.6025,1.4957,0;;.868,1.5137,0;2.6938,-.3126,0;-.8719,2.5085,0;-6.977,5.974,0;-7.8293,4.4627,0;1.736,-.0013,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;-7.8423,5.4626,0;1.736,1.0058,0;-2.6068,2.5009,0;-6.0943,4.4806,0;2.6009,-5.5002,0;2.5971,-4.5001,0;1.732,-3.9984,0;1.7308,-6.0035,0;.862,-4.5018,0;.8674,-1.4979,0;-8.7141,5.9525,0;-4.3374,2.4859,0;-3.481,3.9945,0;-5.2115,2.982,0;-4.3551,4.4907,0;3.4627,-3.9994,0;1.7375,-7.7535,0;3.9539,1.9588,0;2.0518,2.5769,0;1.7326,-2.9984,0;3.0029,2.2678,0;-1.7416,3.0124,0;-6.0988,5.4855,0;-6.9596,3.9692,0;3.2858,.5022,0;2.6938,1.3168,0;.8569,-5.5069,0;-3.4765,2.9946,0;-5.2247,3.9869,0;1.7332,-1.9984,0;-9.5742,5.4425,0;-.003,-4,0;.0011,-1.9974,0;-8.7256,6.9525,0;-10.446,5.9325,0;-1.7306,.502,0;-3.034,1.2432,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-.4392,2.7591,0;-6.9836,6.474,0;-8.2598,4.2083,0;3.0345,-5.7492,0;-4.0126,2.1058,0;-4.6557,2.1002,0;-3.313,4.4655,0;-2.9882,3.9104,0;-5.3782,2.5106,0;-5.7049,3.0633,0;-4.6779,4.8726,0;-4.0358,4.8755,0;3.2123,-3.5666,0;3.7131,-4.4322,0;3.8955,-3.749,0;1.2375,-7.7554,0;2.2375,-7.7516,0;1.7394,-8.2535,0;3.7994,1.4833,0;4.1084,2.4343,0;4.4294,1.8043,0;2.2063,3.0524,0;1.8973,2.1014,0;1.5763,2.7314,0;1.2326,-2.9981,0;2.2326,-2.9987,0;3.1574,2.7434,0;.4241,-5.7573,0;2.1663,-1.7486,0;-9.5684,4.9426,0;-10.8761,5.6775,0;

Duplicates CHEMBL5189365

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189365.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189365.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189365.sdf

Formula	C₃₃H₃₆N₁₀O₄
MW	636.71
InChIKey	DTYUAFQIQYXAKJ-FRXNUWGWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.51
logP	4.0617
PSA	174.26
MR	182.883
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.99364
PM7_Total_Energy_ev	-7580.12844
PM7_Electronic_Energy_ev	-74929.52543
PM7_Dipole_Debye	8.00183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	642.39
PM7_COSMO_Volue_cubic_ang	740.76
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-4.6245
PM7_Electronigativity_ev	4.6245
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	2.7973839437540877
OPENEYE_Name	~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-[4-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperazin-1-yl]-3-pyridyl]-1-isopropyl-indazole-4-carboxamide
SMILES	c1cc(ncc1c2cc(c3cnn(c3c2)C(C)C)C(=O)NCc4c(cc([nH]c4=O)C)C)N5CCN(CC5)c6ncc(cn6)C(=O)NO
Canonical_SMILES	ONC(=O)c1cnc(nc1)N1CCN(CC1)c1ccc(cn1)c1cc(C(=O)NCc2c(C)cc([nH]c2=O)C)c2c(c1)n(nc2)C(C)C
InChI	1/C33H36N10O4/c1-19(2)43-28-13-23(12-25(27(28)18-38-43)31(45)35-17-26-20(3)11-21(4)39-32(26)46)22-5-6-29(34-14-22)41-7-9-42(10-8-41)33-36-15-24(16-37-33)30(44)40-47/h5-6,11-16,18-19,47H,7-10,17H2,1-4H3,(H,35,45)(H,39,46)(H,40,44)/f/h35,39-40H
InChI_3D	1S/C33H36N10O4/c1-19(2)43-28-13-23(12-25(27(28)18-38-43)31(45)35-17-26-20(3)11-21(4)39-32(26)46)22-5-6-29(34-14-22)41-7-9-42(10-8-41)33-36-15-24(16-37-33)30(44)40-47/h5-6,11-16,18-19,47H,7-10,17H2,1-4H3,(H,35,45)(H,39,46)(H,40,44)
AuxInfo	1/1/N:30,31,28,29,1,2,24,25,26,27,17,3,4,6,7,8,32,5,33,18,20,10,11,13,12,19,9,14,15,23,22,21,16,34,42,35,36,37,39,43,40,41,38,46,45,44,47/E:(1,2)(7,8)(9,10)(15,16)(36,37)/F:m/E:m/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s5;s1d6;d3s4s10;s3d9;d7s8;d4s9;s2;;;s17;d18;d17;s19;s12;s13;;;s24;s25;s18;s20;;;s19;s30s31;s6d15;s7d16;d8s16;d5;s14s33s37;s20s21;s15s24s25;s16s26s27;s22s32;s23;d21;d22;d23;s43;s1;s2;s3;s4;s5;s6;s7;s8;s17;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s39;s42;s43;s47;/rC:-1.7328,1.002,0;-2.6025,1.4957,0;;.868,1.5137,0;2.6938,-.3126,0;-.8719,2.5085,0;-6.977,5.974,0;-7.8293,4.4627,0;1.736,-.0013,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;-7.8423,5.4626,0;1.736,1.0058,0;-2.6068,2.5009,0;-6.0943,4.4806,0;2.6009,-5.5002,0;2.5971,-4.5001,0;1.732,-3.9984,0;1.7308,-6.0035,0;.862,-4.5018,0;.8674,-1.4979,0;-8.7141,5.9525,0;-4.3374,2.4859,0;-3.481,3.9945,0;-5.2115,2.982,0;-4.3551,4.4907,0;3.4627,-3.9994,0;1.7375,-7.7535,0;3.9539,1.9588,0;2.0518,2.5769,0;1.7326,-2.9984,0;3.0029,2.2678,0;-1.7416,3.0124,0;-6.0988,5.4855,0;-6.9596,3.9692,0;3.2858,.5022,0;2.6938,1.3168,0;.8569,-5.5069,0;-3.4765,2.9946,0;-5.2247,3.9869,0;1.7332,-1.9984,0;-9.5742,5.4425,0;-.003,-4,0;.0011,-1.9974,0;-8.7256,6.9525,0;-10.446,5.9325,0;-1.7306,.502,0;-3.034,1.2432,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-.4392,2.7591,0;-6.9836,6.474,0;-8.2598,4.2083,0;3.0345,-5.7492,0;-4.0126,2.1058,0;-4.6557,2.1002,0;-3.313,4.4655,0;-2.9882,3.9104,0;-5.3782,2.5106,0;-5.7049,3.0633,0;-4.6779,4.8726,0;-4.0358,4.8755,0;3.2123,-3.5666,0;3.7131,-4.4322,0;3.8955,-3.749,0;1.2375,-7.7554,0;2.2375,-7.7516,0;1.7394,-8.2535,0;3.7994,1.4833,0;4.1084,2.4343,0;4.4294,1.8043,0;2.2063,3.0524,0;1.8973,2.1014,0;1.5763,2.7314,0;1.2326,-2.9981,0;2.2326,-2.9987,0;3.1574,2.7434,0;.4241,-5.7573,0;2.1663,-1.7486,0;-9.5684,4.9426,0;-10.8761,5.6775,0;
Duplicates	CHEMBL5189365
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189365.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189365.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189365.sdf