CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192032 (2534389)

Formula C₃₂H₃₈N₆O₅

MW 586.69

InChIKey VBIGYCDMFMLUEK-NALARQSENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.2

logP 5.7685

PSA 158.21

MR 166.16

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.59118

PM7_Total_Energy_ev -7036.81896

PM7_Electronic_Energy_ev -67222.40948

PM7_Dipole_Debye 5.79536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 623.38

PM7_COSMO_Volue_cubic_ang 716.85

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 2.71339195643867

OPENEYE_Name ~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[4-[[7-(hydroxyamino)-7-oxo-heptanoyl]amino]phenyl]-1-isopropyl-indazole-4-carboxamide

SMILES c1cc(ccc1c2cc(c3cnn(c3c2)C(C)C)C(=O)NCc4c(cc([nH]c4=O)C)C)NC(=O)CCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCC(=O)Nc1ccc(cc1)c1cc(C(=O)NCc2c(C)cc([nH]c2=O)C)c2c(c1)n(nc2)C(C)C

InChI 1/C32H38N6O5/c1-19(2)38-28-16-23(22-10-12-24(13-11-22)36-29(39)8-6-5-7-9-30(40)37-43)15-25(27(28)18-34-38)31(41)33-17-26-20(3)14-21(4)35-32(26)42/h10-16,18-19,43H,5-9,17H2,1-4H3,(H,33,41)(H,35,42)(H,36,39)(H,37,40)/f/h33,35-37H

InChI_3D 1S/C32H38N6O5/c1-19(2)38-28-16-23(22-10-12-24(13-11-22)36-29(39)8-6-5-7-9-30(40)37-43)15-25(27(28)18-34-38)31(41)33-17-26-20(3)14-21(4)35-32(26)42/h10-16,18-19,43H,5-9,17H2,1-4H3,(H,33,41)(H,35,42)(H,36,39)(H,37,40)

AuxInfo 1/1/N:24,25,22,23,31,29,30,27,28,1,2,3,4,14,5,6,26,7,32,15,17,9,10,13,11,16,8,12,20,21,19,18,37,33,35,36,38,34,41,42,40,39,43/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s7;s1d2;d5s6s9;s5d8;d6s8;s3d4;;s14;d15;d14;s16;s11;;;s15;s17;;;s16;s20;s21;s27;s28;s29s30;s24s25;d7;s12s32s33;s17s18;s13s20;s19s26;s21;d18;d19;d20;d21;s38;s1;s2;s3;s4;s5;s6;s7;s14;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;s36;s37;s38;s43;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;1.736,1.0058,0;-2.6115,2.5034,0;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;-4.3435,2.4984,0;-9.5484,5.4832,0;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;-5.211,2.9958,0;-8.6809,4.9858,0;-6.0785,3.4933,0;-7.8134,4.4883,0;-6.9459,3.9908,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;.8569,-5.5069,0;-3.4789,3.0009,0;1.7332,-1.9984,0;-10.4129,4.9807,0;-.003,-4,0;.0011,-1.9974,0;-4.3406,1.4984,0;-9.5513,6.4832,0;-11.2804,5.4782,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;3.0345,-5.7492,0;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;-5.4597,2.5621,0;-4.9622,3.4296,0;-8.4321,5.4195,0;-8.9296,4.552,0;-6.3272,3.0596,0;-5.8297,3.9271,0;-7.5647,4.922,0;-8.0621,4.0545,0;-7.1947,3.5571,0;-6.6972,4.4245,0;3.1574,2.7434,0;.4241,-5.7573,0;-3.4804,3.5009,0;2.1663,-1.7486,0;-10.4115,4.4807,0;-11.7127,5.2269,0;

Duplicates CHEMBL5192032

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192032.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192032.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192032.sdf

Formula	C₃₂H₃₈N₆O₅
MW	586.69
InChIKey	VBIGYCDMFMLUEK-NALARQSENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.2
logP	5.7685
PSA	158.21
MR	166.16
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.59118
PM7_Total_Energy_ev	-7036.81896
PM7_Electronic_Energy_ev	-67222.40948
PM7_Dipole_Debye	5.79536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	623.38
PM7_COSMO_Volue_cubic_ang	716.85
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	2.71339195643867
OPENEYE_Name	~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[4-[[7-(hydroxyamino)-7-oxo-heptanoyl]amino]phenyl]-1-isopropyl-indazole-4-carboxamide
SMILES	c1cc(ccc1c2cc(c3cnn(c3c2)C(C)C)C(=O)NCc4c(cc([nH]c4=O)C)C)NC(=O)CCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCC(=O)Nc1ccc(cc1)c1cc(C(=O)NCc2c(C)cc([nH]c2=O)C)c2c(c1)n(nc2)C(C)C
InChI	1/C32H38N6O5/c1-19(2)38-28-16-23(22-10-12-24(13-11-22)36-29(39)8-6-5-7-9-30(40)37-43)15-25(27(28)18-34-38)31(41)33-17-26-20(3)14-21(4)35-32(26)42/h10-16,18-19,43H,5-9,17H2,1-4H3,(H,33,41)(H,35,42)(H,36,39)(H,37,40)/f/h33,35-37H
InChI_3D	1S/C32H38N6O5/c1-19(2)38-28-16-23(22-10-12-24(13-11-22)36-29(39)8-6-5-7-9-30(40)37-43)15-25(27(28)18-34-38)31(41)33-17-26-20(3)14-21(4)35-32(26)42/h10-16,18-19,43H,5-9,17H2,1-4H3,(H,33,41)(H,35,42)(H,36,39)(H,37,40)
AuxInfo	1/1/N:24,25,22,23,31,29,30,27,28,1,2,3,4,14,5,6,26,7,32,15,17,9,10,13,11,16,8,12,20,21,19,18,37,33,35,36,38,34,41,42,40,39,43/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s7;s1d2;d5s6s9;s5d8;d6s8;s3d4;;s14;d15;d14;s16;s11;;;s15;s17;;;s16;s20;s21;s27;s28;s29s30;s24s25;d7;s12s32s33;s17s18;s13s20;s19s26;s21;d18;d19;d20;d21;s38;s1;s2;s3;s4;s5;s6;s7;s14;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;s36;s37;s38;s43;/rC:-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;1.736,1.0058,0;-2.6115,2.5034,0;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;-4.3435,2.4984,0;-9.5484,5.4832,0;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;-5.211,2.9958,0;-8.6809,4.9858,0;-6.0785,3.4933,0;-7.8134,4.4883,0;-6.9459,3.9908,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;.8569,-5.5069,0;-3.4789,3.0009,0;1.7332,-1.9984,0;-10.4129,4.9807,0;-.003,-4,0;.0011,-1.9974,0;-4.3406,1.4984,0;-9.5513,6.4832,0;-11.2804,5.4782,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;3.0345,-5.7492,0;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;-5.4597,2.5621,0;-4.9622,3.4296,0;-8.4321,5.4195,0;-8.9296,4.552,0;-6.3272,3.0596,0;-5.8297,3.9271,0;-7.5647,4.922,0;-8.0621,4.0545,0;-7.1947,3.5571,0;-6.6972,4.4245,0;3.1574,2.7434,0;.4241,-5.7573,0;-3.4804,3.5009,0;2.1663,-1.7486,0;-10.4115,4.4807,0;-11.7127,5.2269,0;
Duplicates	CHEMBL5192032
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192032.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192032.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192032.sdf