CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191916 (2534261)

Formula C₂₇H₃₂N₆O₄

MW 504.59

InChIKey SKDUGVKWEQCWQY-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.57

logP 5.0324

PSA 114.63

MR 142.023

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.79052

PM7_Total_Energy_ev -6043.14398

PM7_Electronic_Energy_ev -54629.35106

PM7_Dipole_Debye 1.45174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.314

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 544.55

PM7_COSMO_Volue_cubic_ang 611.84

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 8.314

PM7_Energy_Gap_ev 7.049

PM7_Global_Hardness_ev 3.5245

PM7_Global_Softness_ev 0.2837281883955171

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -0.881125

PM7_Electrophilicity_ev 3.254264470137608

OPENEYE_Name 7-(3,5-dimethoxy-~{N}-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)heptanehydroxamic acid

SMILES c1cc(cc2c1ncc(n2)c3cnn(c3)C)N(c4cc(cc(c4)OC)OC)CCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCN(c1ccc2c(c1)nc(cn2)c1cnn(c1)C)c1cc(OC)cc(c1)OC

InChI 1/C27H32N6O4/c1-32-18-19(16-29-32)26-17-28-24-10-9-20(14-25(24)30-26)33(11-7-5-4-6-8-27(34)31-35)21-12-22(36-2)15-23(13-21)37-3/h9-10,12-18,35H,4-8,11H2,1-3H3,(H,31,34)/f/h31H

InChI_3D 1S/C27H32N6O4/c1-32-18-19(16-29-32)26-17-28-24-10-9-20(14-25(24)30-26)33(11-7-5-4-6-8-27(34)31-35)21-12-22(36-2)15-23(13-21)37-3/h9-10,12-18,35H,4-8,11H2,1-3H3,(H,31,34)

AuxInfo 1/1/N:19,20,21,24,25,23,26,22,2,1,27,4,5,3,6,7,8,9,10,13,14,15,16,11,12,17,18,28,29,30,32,31,33,34,35,36,37/E:(2,3)(12,13)(22,23)(36,37)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;s18;s22;s23;s24;s25;s26;s8d11;d7;d12s17;s9s19s29;s18;s13s14s27;d18;s32;s15s20;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s35;/rC:.8679,.5078,0;;.8679,-1.5035,0;-1.7274,-3.7594,0;.0077,-3.7596,0;-.8599,-5.2621,0;4.4465,-2.4979,0;3.4735,.0022,0;5.2563,-1.0976,0;4.3408,-1.5036,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-.8628,-3.2569,0;-1.7304,-4.7595,0;.0136,-4.7647,0;3.4748,-1.0035,0;-6.9325,1.9845,0;6.9217,-1.7367,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;-6.0657,1.4857,0;-5.199,.9869,0;-4.3323,.4881,0;-3.4655,-.0106,0;-2.5988,-.5094,0;-1.732,-1.0082,0;2.6012,.5067,0;5.424,-2.7107,0;2.6038,-1.5046,0;5.9272,-1.8412,0;-7.7978,1.4832,0;-.8653,-1.5069,0;-6.9339,2.9845,0;-8.6645,1.982,0;-2.5971,-5.2582,0;.8796,-5.2647,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.1604,-3.5094,0;.44,-3.5083,0;-.8614,-5.7621,0;4.0743,-2.8318,0;3.9064,.2523,0;5.3603,-.6085,0;6.8695,-1.2395,0;6.974,-2.234,0;7.419,-1.6845,0;-3.2118,-4.3242,0;-3.7131,-5.1895,0;-3.8951,-4.5062,0;1.4956,-4.3317,0;1.9956,-5.1978,0;2.1787,-4.5147,0;-5.8163,1.9191,0;-6.3151,1.0523,0;-4.9496,1.4203,0;-5.4484,.5535,0;-4.0829,.9215,0;-4.5816,.0548,0;-3.2161,.4227,0;-3.7149,-.444,0;-2.3494,-.076,0;-2.8482,-.9428,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;-7.7971,.9832,0;-9.0972,1.7314,0;

Duplicates CHEMBL5191916

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191916.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191916.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191916.sdf

Formula	C₂₇H₃₂N₆O₄
MW	504.59
InChIKey	SKDUGVKWEQCWQY-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.57
logP	5.0324
PSA	114.63
MR	142.023
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.79052
PM7_Total_Energy_ev	-6043.14398
PM7_Electronic_Energy_ev	-54629.35106
PM7_Dipole_Debye	1.45174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.314
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	544.55
PM7_COSMO_Volue_cubic_ang	611.84
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	8.314
PM7_Energy_Gap_ev	7.049
PM7_Global_Hardness_ev	3.5245
PM7_Global_Softness_ev	0.2837281883955171
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-0.881125
PM7_Electrophilicity_ev	3.254264470137608
OPENEYE_Name	7-(3,5-dimethoxy-~{N}-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)heptanehydroxamic acid
SMILES	c1cc(cc2c1ncc(n2)c3cnn(c3)C)N(c4cc(cc(c4)OC)OC)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCN(c1ccc2c(c1)nc(cn2)c1cnn(c1)C)c1cc(OC)cc(c1)OC
InChI	1/C27H32N6O4/c1-32-18-19(16-29-32)26-17-28-24-10-9-20(14-25(24)30-26)33(11-7-5-4-6-8-27(34)31-35)21-12-22(36-2)15-23(13-21)37-3/h9-10,12-18,35H,4-8,11H2,1-3H3,(H,31,34)/f/h31H
InChI_3D	1S/C27H32N6O4/c1-32-18-19(16-29-32)26-17-28-24-10-9-20(14-25(24)30-26)33(11-7-5-4-6-8-27(34)31-35)21-12-22(36-2)15-23(13-21)37-3/h9-10,12-18,35H,4-8,11H2,1-3H3,(H,31,34)
AuxInfo	1/1/N:19,20,21,24,25,23,26,22,2,1,27,4,5,3,6,7,8,9,10,13,14,15,16,11,12,17,18,28,29,30,32,31,33,34,35,36,37/E:(2,3)(12,13)(22,23)(36,37)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;s18;s22;s23;s24;s25;s26;s8d11;d7;d12s17;s9s19s29;s18;s13s14s27;d18;s32;s15s20;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s35;/rC:.8679,.5078,0;;.8679,-1.5035,0;-1.7274,-3.7594,0;.0077,-3.7596,0;-.8599,-5.2621,0;4.4465,-2.4979,0;3.4735,.0022,0;5.2563,-1.0976,0;4.3408,-1.5036,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-.8628,-3.2569,0;-1.7304,-4.7595,0;.0136,-4.7647,0;3.4748,-1.0035,0;-6.9325,1.9845,0;6.9217,-1.7367,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;-6.0657,1.4857,0;-5.199,.9869,0;-4.3323,.4881,0;-3.4655,-.0106,0;-2.5988,-.5094,0;-1.732,-1.0082,0;2.6012,.5067,0;5.424,-2.7107,0;2.6038,-1.5046,0;5.9272,-1.8412,0;-7.7978,1.4832,0;-.8653,-1.5069,0;-6.9339,2.9845,0;-8.6645,1.982,0;-2.5971,-5.2582,0;.8796,-5.2647,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.1604,-3.5094,0;.44,-3.5083,0;-.8614,-5.7621,0;4.0743,-2.8318,0;3.9064,.2523,0;5.3603,-.6085,0;6.8695,-1.2395,0;6.974,-2.234,0;7.419,-1.6845,0;-3.2118,-4.3242,0;-3.7131,-5.1895,0;-3.8951,-4.5062,0;1.4956,-4.3317,0;1.9956,-5.1978,0;2.1787,-4.5147,0;-5.8163,1.9191,0;-6.3151,1.0523,0;-4.9496,1.4203,0;-5.4484,.5535,0;-4.0829,.9215,0;-4.5816,.0548,0;-3.2161,.4227,0;-3.7149,-.444,0;-2.3494,-.076,0;-2.8482,-.9428,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;-7.7971,.9832,0;-9.0972,1.7314,0;
Duplicates	CHEMBL5191916
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191916.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191916.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191916.sdf