CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187019_p7 (2528899)

Formula C₄₃H₅₄N₉O₅

MW 776.96

InChIKey BUZSLVYCGVAKCK-AKHBCBILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 111

Number_Heavy_Atoms 57

Number_Rings 6

Number_Bonds 116

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 14

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 4

XLogP3 0

XLogP 5.11

logP 7.0929

PSA 178.78

MR 230.472

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.07527

PM7_Total_Energy_ev -9155.84524

PM7_Electronic_Energy_ev -97362.78942

PM7_Dipole_Debye 16.84807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.116

PM7_LUMO_Energy_ev -3.769

PM7_COSMO_Area_square_ang 827.36

PM7_COSMO_Volue_cubic_ang 953.67

PM7_Electron_Affinity_ev 3.769

PM7_Ionization_Energy_ev 10.116

PM7_Energy_Gap_ev 6.347

PM7_Global_Hardness_ev 3.1735

PM7_Global_Softness_ev 0.3151095005514416

PM7_Chemical_Potential_ev -6.9425

PM7_Electronigativity_ev 6.9425

PM7_Back_Donation_Energy_ev -0.793375

PM7_Electrophilicity_ev 7.593872104931464

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-4-ium-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)N5CC[NH+](CC5)Cc6ccc(cc6)NC(=O)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C[NH+]1CCN(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)/p+1/fC43H54N9O5/h45,47-50H/q+1

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)/p+1

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:111nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;/rC:-1.7328,1.002,0;-8.259,2.5406,0;-8.576,4.2463,0;-9.2473,2.3569,0;-9.5643,4.0627,0;-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;-7.9284,3.4844,0;1.736,1.0058,0;-9.9049,3.117,0;-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;-11.2214,1.9914,0;-18.1035,.7123,0;-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;-6.9452,3.6671,0;1.7326,-2.9984,0;-12.2046,1.8087,0;-17.1204,.895,0;-13.1877,1.626,0;-16.1372,1.0777,0;-14.1709,1.4432,0;-15.1541,1.2605,0;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;-10.8881,2.9343,0;1.7332,-1.9984,0;-18.4369,-.2305,0;-.003,-4,0;.0011,-1.9974,0;-10.5716,1.2314,0;-18.7534,1.4723,0;-19.42,-.4133,0;-1.7306,.502,0;-7.9335,2.161,0;-8.4087,4.7175,0;-9.4125,1.885,0;-9.8881,4.4437,0;-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;-7.0366,4.1587,0;-6.8539,3.1755,0;1.2326,-2.9981,0;2.2326,-2.9987,0;-12.1132,1.3171,0;-12.2959,2.3003,0;-17.2118,1.3866,0;-17.029,.4034,0;-13.0964,1.1344,0;-13.2791,2.1175,0;-16.2286,1.5693,0;-16.0459,.5862,0;-14.0795,.9516,0;-14.2623,1.9348,0;-15.2454,1.7521,0;-15.0627,.7689,0;3.1574,2.7434,0;.4241,-5.7573,0;-11.213,3.3143,0;2.1663,-1.7486,0;-18.112,-.6106,0;-19.5867,-.8847,0;-5.3982,4.4558,0;

Duplicates CHEMBL5187019_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187019_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187019_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187019_p7.sdf

Formula	C₄₃H₅₄N₉O₅
MW	776.96
InChIKey	BUZSLVYCGVAKCK-AKHBCBILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	111
Number_Heavy_Atoms	57
Number_Rings	6
Number_Bonds	116
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	14
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	4
XLogP3	0
XLogP	5.11
logP	7.0929
PSA	178.78
MR	230.472
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.07527
PM7_Total_Energy_ev	-9155.84524
PM7_Electronic_Energy_ev	-97362.78942
PM7_Dipole_Debye	16.84807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.116
PM7_LUMO_Energy_ev	-3.769
PM7_COSMO_Area_square_ang	827.36
PM7_COSMO_Volue_cubic_ang	953.67
PM7_Electron_Affinity_ev	3.769
PM7_Ionization_Energy_ev	10.116
PM7_Energy_Gap_ev	6.347
PM7_Global_Hardness_ev	3.1735
PM7_Global_Softness_ev	0.3151095005514416
PM7_Chemical_Potential_ev	-6.9425
PM7_Electronigativity_ev	6.9425
PM7_Back_Donation_Energy_ev	-0.793375
PM7_Electrophilicity_ev	7.593872104931464
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-4-ium-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)N5CC[NH+](CC5)Cc6ccc(cc6)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C[NH+]1CCN(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)/p+1/fC43H54N9O5/h45,47-50H/q+1
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)/p+1
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:111nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;/rC:-1.7328,1.002,0;-8.259,2.5406,0;-8.576,4.2463,0;-9.2473,2.3569,0;-9.5643,4.0627,0;-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;-7.9284,3.4844,0;1.736,1.0058,0;-9.9049,3.117,0;-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;-11.2214,1.9914,0;-18.1035,.7123,0;-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;-6.9452,3.6671,0;1.7326,-2.9984,0;-12.2046,1.8087,0;-17.1204,.895,0;-13.1877,1.626,0;-16.1372,1.0777,0;-14.1709,1.4432,0;-15.1541,1.2605,0;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;-10.8881,2.9343,0;1.7332,-1.9984,0;-18.4369,-.2305,0;-.003,-4,0;.0011,-1.9974,0;-10.5716,1.2314,0;-18.7534,1.4723,0;-19.42,-.4133,0;-1.7306,.502,0;-7.9335,2.161,0;-8.4087,4.7175,0;-9.4125,1.885,0;-9.8881,4.4437,0;-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;-7.0366,4.1587,0;-6.8539,3.1755,0;1.2326,-2.9981,0;2.2326,-2.9987,0;-12.1132,1.3171,0;-12.2959,2.3003,0;-17.2118,1.3866,0;-17.029,.4034,0;-13.0964,1.1344,0;-13.2791,2.1175,0;-16.2286,1.5693,0;-16.0459,.5862,0;-14.0795,.9516,0;-14.2623,1.9348,0;-15.2454,1.7521,0;-15.0627,.7689,0;3.1574,2.7434,0;.4241,-5.7573,0;-11.213,3.3143,0;2.1663,-1.7486,0;-18.112,-.6106,0;-19.5867,-.8847,0;-5.3982,4.4558,0;
Duplicates	CHEMBL5187019_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187019_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187019_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187019_p7.sdf