CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196140_p7 (2538892)

Formula C₃₃H₄₃N₈O₄

MW 615.75

InChIKey FWHDEWIRPFYPEB-KEMLLGOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.11

logP 4.7109

PSA 149.68

MR 182.058

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.66915

PM7_Total_Energy_ev -7296.95798

PM7_Electronic_Energy_ev -73472.2346

PM7_Dipole_Debye 30.59109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.114

PM7_LUMO_Energy_ev -3.647

PM7_COSMO_Area_square_ang 648.64

PM7_COSMO_Volue_cubic_ang 753.55

PM7_Electron_Affinity_ev 3.647

PM7_Ionization_Energy_ev 10.114

PM7_Energy_Gap_ev 6.467

PM7_Global_Hardness_ev 3.2335

PM7_Global_Softness_ev 0.3092624091541673

PM7_Chemical_Potential_ev -6.8805

PM7_Electronigativity_ev 6.8805

PM7_Back_Donation_Energy_ev -0.808375

PM7_Electrophilicity_ev 7.3204391912788

OPENEYE_Name ~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-[4-[5-(hydroxyamino)-5-oxo-pentyl]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)CCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCC[NH+]1CCN(CC1)c1ccc(cn1)c1cc(C(=O)NCc2c(C)cc([nH]c2=O)C)c2c(c1)n(nc2)C(C)C

InChI 1/C33H42N8O4/c1-21(2)41-29-17-25(16-26(28(29)20-36-41)32(43)35-19-27-22(3)15-23(4)37-33(27)44)24-8-9-30(34-18-24)40-13-11-39(12-14-40)10-6-5-7-31(42)38-45/h8-9,15-18,20-21,45H,5-7,10-14,19H2,1-4H3,(H,35,43)(H,37,44)(H,38,42)/p+1/fC33H43N8O4/h35,37-39H/q+1

InChI_3D 1S/C33H42N8O4/c1-21(2)41-29-17-25(16-26(28(29)20-36-41)32(43)35-19-27-22(3)15-23(4)37-33(27)44)24-8-9-30(34-18-24)40-13-11-39(12-14-40)10-6-5-7-31(42)38-45/h8-9,15-18,20-21,45H,5-7,10-14,19H2,1-4H3,(H,35,43)(H,37,44)(H,38,42)/p+1

AuxInfo 1/1/N:26,27,24,25,30,31,29,1,2,32,22,23,20,21,13,3,4,6,28,5,33,14,16,8,9,10,15,7,11,12,19,18,17,34,40,35,37,41,39,38,36,44,43,42,45/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s1d6;d3s4s8;s3d7;d4s7;s2;;s13;d14;d13;s15;s10;;;;s20;s21;s14;s16;;;s15;s19;s29;s30;s31;s26s27;s6d12;d5;s11s33s35;s16s17;s12s20s21;s22s23s32;s18s28;s19;d17;d18;d19;s41;s1;s2;s3;s4;s5;s6;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;s40;s41;s45;s39;/rC:-1.7328,1.002,0;-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;1.736,1.0058,0;-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;-10.8779,2.9362,0;-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;-9.8947,3.1189,0;-8.9115,3.3016,0;-7.9284,3.4844,0;-6.9452,3.6671,0;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;1.7332,-1.9984,0;-11.2112,1.9933,0;-.003,-4,0;.0011,-1.9974,0;-11.5277,3.6962,0;-12.1944,1.8106,0;-1.7306,.502,0;-3.034,1.2432,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-.4392,2.7591,0;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;-9.9861,3.6105,0;-9.8033,2.6273,0;-9.0029,3.7932,0;-8.8202,2.81,0;-8.0198,3.9759,0;-7.837,2.9928,0;-7.0366,4.1587,0;-6.8539,3.1755,0;3.1574,2.7434,0;.4241,-5.7573,0;2.1663,-1.7486,0;-10.8863,1.6133,0;-12.361,1.3392,0;-5.3982,4.4558,0;

Duplicates CHEMBL5196140_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196140_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196140_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196140_p7.sdf

Formula	C₃₃H₄₃N₈O₄
MW	615.75
InChIKey	FWHDEWIRPFYPEB-KEMLLGOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.11
logP	4.7109
PSA	149.68
MR	182.058
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.66915
PM7_Total_Energy_ev	-7296.95798
PM7_Electronic_Energy_ev	-73472.2346
PM7_Dipole_Debye	30.59109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.114
PM7_LUMO_Energy_ev	-3.647
PM7_COSMO_Area_square_ang	648.64
PM7_COSMO_Volue_cubic_ang	753.55
PM7_Electron_Affinity_ev	3.647
PM7_Ionization_Energy_ev	10.114
PM7_Energy_Gap_ev	6.467
PM7_Global_Hardness_ev	3.2335
PM7_Global_Softness_ev	0.3092624091541673
PM7_Chemical_Potential_ev	-6.8805
PM7_Electronigativity_ev	6.8805
PM7_Back_Donation_Energy_ev	-0.808375
PM7_Electrophilicity_ev	7.3204391912788
OPENEYE_Name	~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-[4-[5-(hydroxyamino)-5-oxo-pentyl]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)CCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCC[NH+]1CCN(CC1)c1ccc(cn1)c1cc(C(=O)NCc2c(C)cc([nH]c2=O)C)c2c(c1)n(nc2)C(C)C
InChI	1/C33H42N8O4/c1-21(2)41-29-17-25(16-26(28(29)20-36-41)32(43)35-19-27-22(3)15-23(4)37-33(27)44)24-8-9-30(34-18-24)40-13-11-39(12-14-40)10-6-5-7-31(42)38-45/h8-9,15-18,20-21,45H,5-7,10-14,19H2,1-4H3,(H,35,43)(H,37,44)(H,38,42)/p+1/fC33H43N8O4/h35,37-39H/q+1
InChI_3D	1S/C33H42N8O4/c1-21(2)41-29-17-25(16-26(28(29)20-36-41)32(43)35-19-27-22(3)15-23(4)37-33(27)44)24-8-9-30(34-18-24)40-13-11-39(12-14-40)10-6-5-7-31(42)38-45/h8-9,15-18,20-21,45H,5-7,10-14,19H2,1-4H3,(H,35,43)(H,37,44)(H,38,42)/p+1
AuxInfo	1/1/N:26,27,24,25,30,31,29,1,2,32,22,23,20,21,13,3,4,6,28,5,33,14,16,8,9,10,15,7,11,12,19,18,17,34,40,35,37,41,39,38,36,44,43,42,45/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s1d6;d3s4s8;s3d7;d4s7;s2;;s13;d14;d13;s15;s10;;;;s20;s21;s14;s16;;;s15;s19;s29;s30;s31;s26s27;s6d12;d5;s11s33s35;s16s17;s12s20s21;s22s23s32;s18s28;s19;d17;d18;d19;s41;s1;s2;s3;s4;s5;s6;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;s40;s41;s45;s39;/rC:-1.7328,1.002,0;-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;1.736,1.0058,0;-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;-10.8779,2.9362,0;-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;-9.8947,3.1189,0;-8.9115,3.3016,0;-7.9284,3.4844,0;-6.9452,3.6671,0;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;1.7332,-1.9984,0;-11.2112,1.9933,0;-.003,-4,0;.0011,-1.9974,0;-11.5277,3.6962,0;-12.1944,1.8106,0;-1.7306,.502,0;-3.034,1.2432,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;-.4392,2.7591,0;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;-9.9861,3.6105,0;-9.8033,2.6273,0;-9.0029,3.7932,0;-8.8202,2.81,0;-8.0198,3.9759,0;-7.837,2.9928,0;-7.0366,4.1587,0;-6.8539,3.1755,0;3.1574,2.7434,0;.4241,-5.7573,0;2.1663,-1.7486,0;-10.8863,1.6133,0;-12.361,1.3392,0;-5.3982,4.4558,0;
Duplicates	CHEMBL5196140_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196140_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196140_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196140_p7.sdf