CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192423 (2534799)

Formula C₃₆H₄₆N₈O₅

MW 670.81

InChIKey OIRORUAGZMWOAR-GMRNXOJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 99

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.52

logP 5.1936

PSA 165.55

MR 195.716

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.3591

PM7_Total_Energy_ev -8008.22841

PM7_Electronic_Energy_ev -80822.04144

PM7_Dipole_Debye 8.0178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 711.9

PM7_COSMO_Volue_cubic_ang 820.66

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -4.6565

PM7_Electronigativity_ev 4.6565

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 2.7823677980238677

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

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

InChI 1/C36H46N8O5/c1-23(2)44-31-19-27(18-28(30(31)22-39-44)35(47)38-21-29-24(3)17-25(4)40-36(29)48)26-11-12-32(37-20-26)42-13-15-43(16-14-42)34(46)10-8-6-5-7-9-33(45)41-49/h11-12,17-20,22-23,49H,5-10,13-16,21H2,1-4H3,(H,38,47)(H,40,48)(H,41,45)/f/h38,40-41H

InChI_3D 1S/C36H46N8O5/c1-23(2)44-31-19-27(18-28(30(31)22-39-44)35(47)38-21-29-24(3)17-25(4)40-36(29)48)26-11-12-32(37-20-26)42-13-15-43(16-14-42)34(46)10-8-6-5-7-9-33(45)41-49/h11-12,17-20,22-23,49H,5-10,13-16,21H2,1-4H3,(H,38,47)(H,40,48)(H,41,45)

AuxInfo 1/1/N:27,28,25,26,35,34,33,32,31,30,1,2,21,22,23,24,13,3,4,6,29,5,36,14,16,8,9,10,15,7,11,12,20,19,18,17,37,43,38,40,44,41,42,39,48,47,46,45,49/E:(1,2)(13,14)(15,16)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s1d6;d3s4s8;s3d7;d4s7;s2;;s13;d14;d13;s15;s10;;;;;s21;s22;s14;s16;;;s15;s19;s20;s30;s31;s32;s33s34;s27s28;s6d12;d5;s11s36s38;s16s17;s12s21s22;s19s23s24;s18s29;s20;d17;d18;d19;d20;s44;s1;s2;s3;s4;s5;s6;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s40;s43;s44;s49;/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;-6.0943,4.4806,0;-6.1455,11.4804,0;-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;-6.1017,5.4805,0;-6.1382,10.4804,0;-6.109,6.4805,0;-6.1309,9.4804,0;-6.1163,7.4805,0;-6.1236,8.4804,0;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;-7.0152,11.974,0;-.003,-4,0;.0011,-1.9974,0;-6.9567,3.9742,0;-5.2832,11.9867,0;-7.0225,12.974,0;-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;-6.6016,5.4769,0;-5.6017,5.4842,0;-5.6382,10.484,0;-6.6382,10.4767,0;-6.609,6.4768,0;-5.609,6.4842,0;-5.6309,9.4841,0;-6.6309,9.4768,0;-6.6163,7.4768,0;-5.6163,7.4841,0;-5.6236,8.4841,0;-6.6236,8.4768,0;3.1574,2.7434,0;.4241,-5.7573,0;2.1663,-1.7486,0;-7.4464,11.7209,0;-7.4573,13.2208,0;

Duplicates CHEMBL5192423

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192423.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192423.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192423.sdf

Formula	C₃₆H₄₆N₈O₅
MW	670.81
InChIKey	OIRORUAGZMWOAR-GMRNXOJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	99
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.52
logP	5.1936
PSA	165.55
MR	195.716
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.3591
PM7_Total_Energy_ev	-8008.22841
PM7_Electronic_Energy_ev	-80822.04144
PM7_Dipole_Debye	8.0178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	711.9
PM7_COSMO_Volue_cubic_ang	820.66
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-4.6565
PM7_Electronigativity_ev	4.6565
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	2.7823677980238677
OPENEYE_Name	~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-[4-[8-(hydroxyamino)-8-oxo-octanoyl]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)C(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)N1CCN(CC1)c1ccc(cn1)c1cc(C(=O)NCc2c(C)cc([nH]c2=O)C)c2c(c1)n(nc2)C(C)C
InChI	1/C36H46N8O5/c1-23(2)44-31-19-27(18-28(30(31)22-39-44)35(47)38-21-29-24(3)17-25(4)40-36(29)48)26-11-12-32(37-20-26)42-13-15-43(16-14-42)34(46)10-8-6-5-7-9-33(45)41-49/h11-12,17-20,22-23,49H,5-10,13-16,21H2,1-4H3,(H,38,47)(H,40,48)(H,41,45)/f/h38,40-41H
InChI_3D	1S/C36H46N8O5/c1-23(2)44-31-19-27(18-28(30(31)22-39-44)35(47)38-21-29-24(3)17-25(4)40-36(29)48)26-11-12-32(37-20-26)42-13-15-43(16-14-42)34(46)10-8-6-5-7-9-33(45)41-49/h11-12,17-20,22-23,49H,5-10,13-16,21H2,1-4H3,(H,38,47)(H,40,48)(H,41,45)
AuxInfo	1/1/N:27,28,25,26,35,34,33,32,31,30,1,2,21,22,23,24,13,3,4,6,29,5,36,14,16,8,9,10,15,7,11,12,20,19,18,17,37,43,38,40,44,41,42,39,48,47,46,45,49/E:(1,2)(13,14)(15,16)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s1d6;d3s4s8;s3d7;d4s7;s2;;s13;d14;d13;s15;s10;;;;;s21;s22;s14;s16;;;s15;s19;s20;s30;s31;s32;s33s34;s27s28;s6d12;d5;s11s36s38;s16s17;s12s21s22;s19s23s24;s18s29;s20;d17;d18;d19;d20;s44;s1;s2;s3;s4;s5;s6;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s40;s43;s44;s49;/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;-6.0943,4.4806,0;-6.1455,11.4804,0;-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;-6.1017,5.4805,0;-6.1382,10.4804,0;-6.109,6.4805,0;-6.1309,9.4804,0;-6.1163,7.4805,0;-6.1236,8.4804,0;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;-7.0152,11.974,0;-.003,-4,0;.0011,-1.9974,0;-6.9567,3.9742,0;-5.2832,11.9867,0;-7.0225,12.974,0;-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;-6.6016,5.4769,0;-5.6017,5.4842,0;-5.6382,10.484,0;-6.6382,10.4767,0;-6.609,6.4768,0;-5.609,6.4842,0;-5.6309,9.4841,0;-6.6309,9.4768,0;-6.6163,7.4768,0;-5.6163,7.4841,0;-5.6236,8.4841,0;-6.6236,8.4768,0;3.1574,2.7434,0;.4241,-5.7573,0;2.1663,-1.7486,0;-7.4464,11.7209,0;-7.4573,13.2208,0;
Duplicates	CHEMBL5192423
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192423.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192423.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192423.sdf