CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191470_p7 (2533801)

Formula C₃₆H₄₉N₈O₄

MW 657.83

InChIKey GYQOOBXTZRTTLU-GYUCBYTRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 97

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 101

Rotat_Bonds 17

Unbranched_Chain 7

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 4.6

logP 5.8812

PSA 149.68

MR 196.479

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.99498

PM7_Total_Energy_ev -7746.75604

PM7_Electronic_Energy_ev -78858.71653

PM7_Dipole_Debye 23.51348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.156

PM7_LUMO_Energy_ev -3.774

PM7_COSMO_Area_square_ang 712.73

PM7_COSMO_Volue_cubic_ang 813.81

PM7_Electron_Affinity_ev 3.774

PM7_Ionization_Energy_ev 10.156

PM7_Energy_Gap_ev 6.382

PM7_Global_Hardness_ev 3.191

PM7_Global_Softness_ev 0.31338138514572234

PM7_Chemical_Potential_ev -6.965

PM7_Electronigativity_ev 6.965

PM7_Back_Donation_Energy_ev -0.79775

PM7_Electrophilicity_ev 7.601257442807897

OPENEYE_Name ~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-[4-[8-(hydroxyamino)-8-oxo-octyl]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)CCCCCCCC(=O)NO

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

InChI 1/C36H48N8O4/c1-24(2)44-32-20-28(19-29(31(32)23-39-44)35(46)38-22-30-25(3)18-26(4)40-36(30)47)27-11-12-33(37-21-27)43-16-14-42(15-17-43)13-9-7-5-6-8-10-34(45)41-48/h11-12,18-21,23-24,48H,5-10,13-17,22H2,1-4H3,(H,38,46)(H,40,47)(H,41,45)/p+1/fC36H49N8O4/h38,40-42H/q+1

InChI_3D 1S/C36H48N8O4/c1-24(2)44-32-20-28(19-29(31(32)23-39-44)35(46)38-22-30-25(3)18-26(4)40-36(30)47)27-11-12-33(37-21-27)43-16-14-42(15-17-43)13-9-7-5-6-8-10-34(45)41-48/h11-12,18-21,23-24,48H,5-10,13-17,22H2,1-4H3,(H,38,46)(H,40,47)(H,41,45)/p+1

AuxInfo 1/1/N:26,27,24,25,32,31,33,30,34,29,1,2,35,22,23,20,21,13,3,4,6,28,5,36,14,16,8,9,10,15,7,11,12,19,18,17,37,43,38,40,44,42,41,39,47,46,45,48/E:(1,2)(14,15)(16,17)/F:m/E:m/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s1d6;d3s4s8;s3d7;d4s7;s2;;s13;d14;d13;s15;s10;;;;s20;s21;s14;s16;;;s15;s19;s29;s30;s31;s32;s33;s34;s26s27;s6d12;d5;s11s36s38;s16s17;s12s20s21;s22s23s35;s18s28;s19;d17;d18;d19;s44;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;s33;s34;s34;s35;s35;s36;s40;s43;s44;s48;s42;/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;-13.8274,2.3879,0;-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;-12.8442,2.5707,0;-11.861,2.7534,0;-10.8779,2.9362,0;-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;-14.1607,1.4451,0;-.003,-4,0;.0011,-1.9974,0;-14.4772,3.148,0;-15.1438,1.2624,0;-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;-12.9356,3.0623,0;-12.7528,2.0791,0;-11.9524,3.245,0;-11.7697,2.2618,0;-10.9692,3.4277,0;-10.7865,2.4446,0;-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;-13.8358,1.0651,0;-15.3105,.791,0;-5.3982,4.4558,0;

Duplicates CHEMBL5191470_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191470_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191470_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191470_p7.sdf

Formula	C₃₆H₄₉N₈O₄
MW	657.83
InChIKey	GYQOOBXTZRTTLU-GYUCBYTRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	97
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	101
Rotat_Bonds	17
Unbranched_Chain	7
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	4.6
logP	5.8812
PSA	149.68
MR	196.479
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.99498
PM7_Total_Energy_ev	-7746.75604
PM7_Electronic_Energy_ev	-78858.71653
PM7_Dipole_Debye	23.51348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.156
PM7_LUMO_Energy_ev	-3.774
PM7_COSMO_Area_square_ang	712.73
PM7_COSMO_Volue_cubic_ang	813.81
PM7_Electron_Affinity_ev	3.774
PM7_Ionization_Energy_ev	10.156
PM7_Energy_Gap_ev	6.382
PM7_Global_Hardness_ev	3.191
PM7_Global_Softness_ev	0.31338138514572234
PM7_Chemical_Potential_ev	-6.965
PM7_Electronigativity_ev	6.965
PM7_Back_Donation_Energy_ev	-0.79775
PM7_Electrophilicity_ev	7.601257442807897
OPENEYE_Name	~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-[4-[8-(hydroxyamino)-8-oxo-octyl]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)CCCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC[NH+]1CCN(CC1)c1ccc(cn1)c1cc(C(=O)NCc2c(C)cc([nH]c2=O)C)c2c(c1)n(nc2)C(C)C
InChI	1/C36H48N8O4/c1-24(2)44-32-20-28(19-29(31(32)23-39-44)35(46)38-22-30-25(3)18-26(4)40-36(30)47)27-11-12-33(37-21-27)43-16-14-42(15-17-43)13-9-7-5-6-8-10-34(45)41-48/h11-12,18-21,23-24,48H,5-10,13-17,22H2,1-4H3,(H,38,46)(H,40,47)(H,41,45)/p+1/fC36H49N8O4/h38,40-42H/q+1
InChI_3D	1S/C36H48N8O4/c1-24(2)44-32-20-28(19-29(31(32)23-39-44)35(46)38-22-30-25(3)18-26(4)40-36(30)47)27-11-12-33(37-21-27)43-16-14-42(15-17-43)13-9-7-5-6-8-10-34(45)41-48/h11-12,18-21,23-24,48H,5-10,13-17,22H2,1-4H3,(H,38,46)(H,40,47)(H,41,45)/p+1
AuxInfo	1/1/N:26,27,24,25,32,31,33,30,34,29,1,2,35,22,23,20,21,13,3,4,6,28,5,36,14,16,8,9,10,15,7,11,12,19,18,17,37,43,38,40,44,42,41,39,47,46,45,48/E:(1,2)(14,15)(16,17)/F:m/E:m/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s1d6;d3s4s8;s3d7;d4s7;s2;;s13;d14;d13;s15;s10;;;;s20;s21;s14;s16;;;s15;s19;s29;s30;s31;s32;s33;s34;s26s27;s6d12;d5;s11s36s38;s16s17;s12s20s21;s22s23s35;s18s28;s19;d17;d18;d19;s44;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;s33;s34;s34;s35;s35;s36;s40;s43;s44;s48;s42;/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;-13.8274,2.3879,0;-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;-12.8442,2.5707,0;-11.861,2.7534,0;-10.8779,2.9362,0;-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;-14.1607,1.4451,0;-.003,-4,0;.0011,-1.9974,0;-14.4772,3.148,0;-15.1438,1.2624,0;-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;-12.9356,3.0623,0;-12.7528,2.0791,0;-11.9524,3.245,0;-11.7697,2.2618,0;-10.9692,3.4277,0;-10.7865,2.4446,0;-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;-13.8358,1.0651,0;-15.3105,.791,0;-5.3982,4.4558,0;
Duplicates	CHEMBL5191470_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191470_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191470_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191470_p7.sdf