CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193584 (2536093)

Formula C₃₅H₄₄N₈O₅

MW 656.78

InChIKey AQYLLAKYWMVLMY-XJPFNCMMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 16

Unbranched_Chain 5

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 3.03

logP 4.8035

PSA 165.55

MR 190.909

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.79338

PM7_Total_Energy_ev -7858.24092

PM7_Electronic_Energy_ev -79289.41233

PM7_Dipole_Debye 9.51375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 691.57

PM7_COSMO_Volue_cubic_ang 797.8

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 2.806080062844684

OPENEYE_Name ~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-[4-[7-(hydroxyamino)-7-oxo-heptanoyl]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)CCCCCC(=O)NO

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

InChI 1/C35H44N8O5/c1-22(2)43-30-18-26(17-27(29(30)21-38-43)34(46)37-20-28-23(3)16-24(4)39-35(28)47)25-10-11-31(36-19-25)41-12-14-42(15-13-41)33(45)9-7-5-6-8-32(44)40-48/h10-11,16-19,21-22,48H,5-9,12-15,20H2,1-4H3,(H,37,46)(H,39,47)(H,40,44)/f/h37,39-40H

InChI_3D 1S/C35H44N8O5/c1-22(2)43-30-18-26(17-27(29(30)21-38-43)34(46)37-20-28-23(3)16-24(4)39-35(28)47)25-10-11-31(36-19-25)41-12-14-42(15-13-41)33(45)9-7-5-6-8-32(44)40-48/h10-11,16-19,21-22,48H,5-9,12-15,20H2,1-4H3,(H,37,46)(H,39,47)(H,40,44)

AuxInfo 1/1/N:27,28,25,26,34,33,32,31,30,1,2,21,22,23,24,13,3,4,6,29,5,35,14,16,8,9,10,15,7,11,12,20,19,18,17,36,42,37,39,43,40,41,38,47,46,45,44,48/E:(1,2)(12,13)(14,15)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s1d6;d3s4s8;s3d7;d4s7;s2;;s13;d14;d13;s15;s10;;;;;s21;s22;s14;s16;;;s15;s19;s20;s30;s31;s32s33;s27s28;s6d12;d5;s11s35s37;s16s17;s12s21s22;s19s23s24;s18s29;s20;d17;d18;d19;d20;s43;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;s39;s42;s43;s48;/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;-6.1382,10.4804,0;-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;-6.1309,9.4804,0;-6.109,6.4805,0;-6.1236,8.4804,0;-6.1163,7.4805,0;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;-7.0079,10.974,0;-.003,-4,0;.0011,-1.9974,0;-6.9567,3.9742,0;-5.2759,10.9867,0;-7.0152,11.974,0;-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;-5.6309,9.4841,0;-6.6309,9.4768,0;-6.609,6.4768,0;-5.609,6.4842,0;-5.6236,8.4841,0;-6.6236,8.4768,0;-6.6163,7.4768,0;-5.6163,7.4841,0;3.1574,2.7434,0;.4241,-5.7573,0;2.1663,-1.7486,0;-7.439,10.7209,0;-7.45,12.2208,0;

Duplicates CHEMBL5193584

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193584.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193584.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193584.sdf

Formula	C₃₅H₄₄N₈O₅
MW	656.78
InChIKey	AQYLLAKYWMVLMY-XJPFNCMMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	16
Unbranched_Chain	5
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	3.03
logP	4.8035
PSA	165.55
MR	190.909
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.79338
PM7_Total_Energy_ev	-7858.24092
PM7_Electronic_Energy_ev	-79289.41233
PM7_Dipole_Debye	9.51375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	691.57
PM7_COSMO_Volue_cubic_ang	797.8
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	2.806080062844684
OPENEYE_Name	~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-[4-[7-(hydroxyamino)-7-oxo-heptanoyl]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)CCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCC(=O)N1CCN(CC1)c1ccc(cn1)c1cc(C(=O)NCc2c(C)cc([nH]c2=O)C)c2c(c1)n(nc2)C(C)C
InChI	1/C35H44N8O5/c1-22(2)43-30-18-26(17-27(29(30)21-38-43)34(46)37-20-28-23(3)16-24(4)39-35(28)47)25-10-11-31(36-19-25)41-12-14-42(15-13-41)33(45)9-7-5-6-8-32(44)40-48/h10-11,16-19,21-22,48H,5-9,12-15,20H2,1-4H3,(H,37,46)(H,39,47)(H,40,44)/f/h37,39-40H
InChI_3D	1S/C35H44N8O5/c1-22(2)43-30-18-26(17-27(29(30)21-38-43)34(46)37-20-28-23(3)16-24(4)39-35(28)47)25-10-11-31(36-19-25)41-12-14-42(15-13-41)33(45)9-7-5-6-8-32(44)40-48/h10-11,16-19,21-22,48H,5-9,12-15,20H2,1-4H3,(H,37,46)(H,39,47)(H,40,44)
AuxInfo	1/1/N:27,28,25,26,34,33,32,31,30,1,2,21,22,23,24,13,3,4,6,29,5,35,14,16,8,9,10,15,7,11,12,20,19,18,17,36,42,37,39,43,40,41,38,47,46,45,44,48/E:(1,2)(12,13)(14,15)/F:m/E:m/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s1d6;d3s4s8;s3d7;d4s7;s2;;s13;d14;d13;s15;s10;;;;;s21;s22;s14;s16;;;s15;s19;s20;s30;s31;s32s33;s27s28;s6d12;d5;s11s35s37;s16s17;s12s21s22;s19s23s24;s18s29;s20;d17;d18;d19;d20;s43;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;s39;s42;s43;s48;/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;-6.1382,10.4804,0;-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;-6.1309,9.4804,0;-6.109,6.4805,0;-6.1236,8.4804,0;-6.1163,7.4805,0;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;-7.0079,10.974,0;-.003,-4,0;.0011,-1.9974,0;-6.9567,3.9742,0;-5.2759,10.9867,0;-7.0152,11.974,0;-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;-5.6309,9.4841,0;-6.6309,9.4768,0;-6.609,6.4768,0;-5.609,6.4842,0;-5.6236,8.4841,0;-6.6236,8.4768,0;-6.6163,7.4768,0;-5.6163,7.4841,0;3.1574,2.7434,0;.4241,-5.7573,0;2.1663,-1.7486,0;-7.439,10.7209,0;-7.45,12.2208,0;
Duplicates	CHEMBL5193584
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193584.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193584.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193584.sdf