CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187019_p0 (2528898)

Formula C₄₃H₅₃N₉O₅

MW 775.95

InChIKey BUZSLVYCGVAKCK-QLOICCBJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 57

Number_Rings 6

Number_Bonds 115

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.11

logP 6.8787

PSA 177.58

MR 229.509

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.65863

PM7_Total_Energy_ev -9148.41757

PM7_Electronic_Energy_ev -96408.61661

PM7_Dipole_Debye 6.646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 825.72

PM7_COSMO_Volue_cubic_ang 951.04

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 2.6448442979607742

OPENEYE_Name ~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-[4-[[4-[[8-(hydroxyamino)-8-oxo-octanoyl]amino]phenyl]methyl]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)Cc6ccc(cc6)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)CN1CCN(CC1)c1ccc(cn1)c1cc(C(=O)NCc2c(C)cc([nH]c2=O)C)c2c(c1)n(nc2)C(C)C

InChI 1/C43H53N9O5/c1-28(2)52-38-23-33(22-35(37(38)26-46-52)42(55)45-25-36-29(3)21-30(4)47-43(36)56)32-13-16-39(44-24-32)51-19-17-50(18-20-51)27-31-11-14-34(15-12-31)48-40(53)9-7-5-6-8-10-41(54)49-57/h11-16,21-24,26,28,57H,5-10,17-20,25,27H2,1-4H3,(H,45,55)(H,47,56)(H,48,53)(H,49,54)/f/h45,47-49H

InChI_3D 1S/C43H53N9O5/c1-28(2)52-38-23-33(22-35(37(38)26-46-52)42(55)45-25-36-29(3)21-30(4)47-43(36)56)32-13-16-39(44-24-32)51-19-17-50(18-20-51)27-31-11-14-34(15-12-31)48-40(53)9-7-5-6-8-10-41(54)49-57/h11-16,21-24,26,28,57H,5-10,17-20,25,27H2,1-4H3,(H,45,55)(H,47,56)(H,48,53)(H,49,54)

AuxInfo 1/1/N:33,34,31,32,41,42,39,40,37,38,2,3,1,4,5,6,29,30,27,28,19,7,8,10,36,9,35,43,20,22,15,12,13,17,14,21,11,16,18,25,26,24,23,44,51,45,47,50,52,49,48,46,55,56,54,53,57/E:(1,2)(11,12)(14,15)(17,18)(19,20)/F:m/E:m/rA:110nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s9;s1d10;d7s8s12;s7d11;s2d3;d8s11;s4d5;s6;;s19;d20;d19;s21;s14;;;;;s27;s28;s20;s22;;;s15;s21;s25;s26;s37;s38;s39;s40s41;s33s34;s10d18;d9;s16s43s45;s22s23;s18s27s28;s29s30s35;s17s25;s24s36;s26;d23;d24;d25;d26;s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s47;s50;s51;s52;s57;/rC:-1.7328,1.002,0;-7.8249,4.4654,0;-6.9684,5.9742,0;-8.6991,4.9616,0;-7.8426,6.4705,0;-2.6025,1.4957,0;;.868,1.5137,0;2.6938,-.3126,0;-.8719,2.5085,0;1.736,-.0013,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;-6.964,4.9742,0;1.736,1.0058,0;-8.7124,5.9667,0;-2.6068,2.5009,0;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;-10.4444,5.954,0;-16.532,9.4096,0;-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;-6.0943,4.4806,0;1.7326,-2.9984,0;-11.314,6.4476,0;-15.6623,8.9159,0;-12.1837,6.9413,0;-14.7927,8.4223,0;-13.0533,7.4349,0;-13.923,7.9286,0;3.0029,2.2678,0;-1.7416,3.0124,0;3.2858,.5022,0;2.6938,1.3168,0;.8569,-5.5069,0;-3.4765,2.9946,0;-5.2247,3.9869,0;-9.582,6.4603,0;1.7332,-1.9984,0;-17.3943,8.9032,0;-.003,-4,0;.0011,-1.9974,0;-10.4371,4.954,0;-16.5393,10.4095,0;-18.264,9.3969,0;-1.7306,.502,0;-7.8205,3.9654,0;-6.5369,6.2268,0;-9.1295,4.7072,0;-7.8448,6.9704,0;-3.034,1.2432,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-.4392,2.7591,0;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;-5.8475,4.9154,0;-6.3412,4.0457,0;1.2326,-2.9981,0;2.2326,-2.9987,0;-11.5609,6.0128,0;-11.0672,6.8825,0;-15.4155,9.3507,0;-15.9091,8.4811,0;-12.4305,6.5065,0;-11.9369,7.3761,0;-14.5458,8.8571,0;-15.0395,7.9874,0;-13.3002,7.0001,0;-12.8065,7.8698,0;-13.6762,8.3634,0;-14.1698,7.4938,0;3.1574,2.7434,0;.4241,-5.7573,0;-9.5857,6.9603,0;2.1663,-1.7486,0;-17.3907,8.4033,0;-18.6952,9.1437,0;

Duplicates CHEMBL5187019_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187019_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187019_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187019_p0.sdf

Formula	C₄₃H₅₃N₉O₅
MW	775.95
InChIKey	BUZSLVYCGVAKCK-QLOICCBJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	57
Number_Rings	6
Number_Bonds	115
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.11
logP	6.8787
PSA	177.58
MR	229.509
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.65863
PM7_Total_Energy_ev	-9148.41757
PM7_Electronic_Energy_ev	-96408.61661
PM7_Dipole_Debye	6.646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	825.72
PM7_COSMO_Volue_cubic_ang	951.04
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	2.6448442979607742
OPENEYE_Name	~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-[4-[[4-[[8-(hydroxyamino)-8-oxo-octanoyl]amino]phenyl]methyl]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)Cc6ccc(cc6)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)CN1CCN(CC1)c1ccc(cn1)c1cc(C(=O)NCc2c(C)cc([nH]c2=O)C)c2c(c1)n(nc2)C(C)C
InChI	1/C43H53N9O5/c1-28(2)52-38-23-33(22-35(37(38)26-46-52)42(55)45-25-36-29(3)21-30(4)47-43(36)56)32-13-16-39(44-24-32)51-19-17-50(18-20-51)27-31-11-14-34(15-12-31)48-40(53)9-7-5-6-8-10-41(54)49-57/h11-16,21-24,26,28,57H,5-10,17-20,25,27H2,1-4H3,(H,45,55)(H,47,56)(H,48,53)(H,49,54)/f/h45,47-49H
InChI_3D	1S/C43H53N9O5/c1-28(2)52-38-23-33(22-35(37(38)26-46-52)42(55)45-25-36-29(3)21-30(4)47-43(36)56)32-13-16-39(44-24-32)51-19-17-50(18-20-51)27-31-11-14-34(15-12-31)48-40(53)9-7-5-6-8-10-41(54)49-57/h11-16,21-24,26,28,57H,5-10,17-20,25,27H2,1-4H3,(H,45,55)(H,47,56)(H,48,53)(H,49,54)
AuxInfo	1/1/N:33,34,31,32,41,42,39,40,37,38,2,3,1,4,5,6,29,30,27,28,19,7,8,10,36,9,35,43,20,22,15,12,13,17,14,21,11,16,18,25,26,24,23,44,51,45,47,50,52,49,48,46,55,56,54,53,57/E:(1,2)(11,12)(14,15)(17,18)(19,20)/F:m/E:m/rA:110nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s9;s1d10;d7s8s12;s7d11;s2d3;d8s11;s4d5;s6;;s19;d20;d19;s21;s14;;;;;s27;s28;s20;s22;;;s15;s21;s25;s26;s37;s38;s39;s40s41;s33s34;s10d18;d9;s16s43s45;s22s23;s18s27s28;s29s30s35;s17s25;s24s36;s26;d23;d24;d25;d26;s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s47;s50;s51;s52;s57;/rC:-1.7328,1.002,0;-7.8249,4.4654,0;-6.9684,5.9742,0;-8.6991,4.9616,0;-7.8426,6.4705,0;-2.6025,1.4957,0;;.868,1.5137,0;2.6938,-.3126,0;-.8719,2.5085,0;1.736,-.0013,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;-6.964,4.9742,0;1.736,1.0058,0;-8.7124,5.9667,0;-2.6068,2.5009,0;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;-10.4444,5.954,0;-16.532,9.4096,0;-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;-6.0943,4.4806,0;1.7326,-2.9984,0;-11.314,6.4476,0;-15.6623,8.9159,0;-12.1837,6.9413,0;-14.7927,8.4223,0;-13.0533,7.4349,0;-13.923,7.9286,0;3.0029,2.2678,0;-1.7416,3.0124,0;3.2858,.5022,0;2.6938,1.3168,0;.8569,-5.5069,0;-3.4765,2.9946,0;-5.2247,3.9869,0;-9.582,6.4603,0;1.7332,-1.9984,0;-17.3943,8.9032,0;-.003,-4,0;.0011,-1.9974,0;-10.4371,4.954,0;-16.5393,10.4095,0;-18.264,9.3969,0;-1.7306,.502,0;-7.8205,3.9654,0;-6.5369,6.2268,0;-9.1295,4.7072,0;-7.8448,6.9704,0;-3.034,1.2432,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-.4392,2.7591,0;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;-5.8475,4.9154,0;-6.3412,4.0457,0;1.2326,-2.9981,0;2.2326,-2.9987,0;-11.5609,6.0128,0;-11.0672,6.8825,0;-15.4155,9.3507,0;-15.9091,8.4811,0;-12.4305,6.5065,0;-11.9369,7.3761,0;-14.5458,8.8571,0;-15.0395,7.9874,0;-13.3002,7.0001,0;-12.8065,7.8698,0;-13.6762,8.3634,0;-14.1698,7.4938,0;3.1574,2.7434,0;.4241,-5.7573,0;-9.5857,6.9603,0;2.1663,-1.7486,0;-17.3907,8.4033,0;-18.6952,9.1437,0;
Duplicates	CHEMBL5187019_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187019_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187019_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187019_p0.sdf