CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198510_p0 (2541429)

Formula C₃₆H₄₃N₇O₅

MW 653.78

InChIKey XQENQGTVHFJEKT-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 19

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.08

logP 6.7967

PSA 135.89

MR 185.639

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.86451

PM7_Total_Energy_ev -7777.97875

PM7_Electronic_Energy_ev -83661.98099

PM7_Dipole_Debye 7.78719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.108

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 682.25

PM7_COSMO_Volue_cubic_ang 804.78

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.108

PM7_Energy_Gap_ev 7.004

PM7_Global_Hardness_ev 3.502

PM7_Global_Softness_ev 0.2855511136493432

PM7_Chemical_Potential_ev -4.606

PM7_Electronigativity_ev 4.606

PM7_Back_Donation_Energy_ev -0.8755

PM7_Electrophilicity_ev 3.029017133066819

OPENEYE_Name 4-[5-[4-[7-[~{N}-[2-(isopropylamino)ethyl]-3,5-dimethoxy-anilino]quinoxalin-2-yl]pyrazol-1-yl]pentoxy]benzenecarbohydroxamic acid

SMILES c1cc(ccc1C(=O)NO)OCCCCCn2cc(cn2)c3cnc4ccc(cc4n3)N(c5cc(cc(c5)OC)OC)CCNC(C)C

Canonical_SMILES ONC(=O)c1ccc(cc1)OCCCCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CCNC(C)C

InChI 1/C36H43N7O5/c1-25(2)37-14-16-43(29-18-31(46-3)21-32(19-29)47-4)28-10-13-33-34(20-28)40-35(23-38-33)27-22-39-42(24-27)15-6-5-7-17-48-30-11-8-26(9-12-30)36(44)41-45/h8-13,18-25,37,45H,5-7,14-17H2,1-4H3,(H,41,44)/f/h41H

InChI_3D 1S/C36H43N7O5/c1-25(2)37-14-16-43(29-18-31(46-3)21-32(19-29)47-4)28-10-13-33-34(20-28)40-35(23-38-33)27-22-39-42(24-27)15-6-5-7-17-48-30-11-8-26(9-12-30)36(44)41-45/h8-13,18-25,37,45H,5-7,14-17H2,1-4H3,(H,41,44)

AuxInfo 1/1/N:25,26,27,28,29,30,31,1,2,4,5,6,3,33,32,34,35,8,9,7,10,11,12,13,36,15,14,18,19,20,21,22,16,17,23,24,42,37,38,39,41,40,43,44,45,46,47,48/E:(1,2)(3,4)(8,9)(11,12)(18,19)(31,32)(46,47)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;;;;;s11d13;s1d2;s3;s7s16;s4d7;d8s9;s5d6;s8d10;d9s10;d12s14;s15;;;;;;s29;s29;s30;;s33;s31;s25s26;s12d16;d11;d17s23;s13s32s38;s24;s33s36;s18s19s34;d24;s41;s21s27;s22s28;s20s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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;s41;s42;s45;/rC:5.6862,-9.7133,0;7.0896,-10.7334,0;.8679,.5078,0;;6.2772,-8.9002,0;7.6806,-9.9203,0;.8679,-1.5035,0;-1.7274,-3.7594,0;.0077,-3.7596,0;-.8599,-5.2621,0;5.2548,-1.0982,0;3.4735,.0022,0;4.4466,-2.4995,0;4.3408,-1.5036,0;6.0954,-10.6258,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-.8628,-3.2569,0;7.2774,-8.9996,0;-1.7304,-4.7595,0;.0136,-4.7647,0;3.4748,-1.0035,0;5.5074,-11.4347,0;-4.8321,.3535,0;-3.8296,-1.3772,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;6.6457,-5.4498,0;6.2392,-4.5362,0;7.0523,-6.3634,0;5.8326,-3.6226,0;-2.5988,-.5094,0;-1.732,-1.0082,0;7.4588,-7.2771,0;-4.3308,-.5119,0;2.6012,.5067,0;5.9277,-1.8385,0;2.6038,-1.5046,0;5.4261,-2.7089,0;5.914,-12.3483,0;-3.4655,-.0106,0;-.8653,-1.5069,0;4.5129,-11.33,0;5.326,-13.1572,0;-2.5971,-5.2582,0;.8796,-5.2647,0;7.8654,-8.1907,0;5.1888,-9.6617,0;7.2922,-11.1905,0;.8679,1.0078,0;-.4337,.2487,0;6.0726,-8.444,0;8.1777,-9.9742,0;.8677,-2.0035,0;-2.1604,-3.5094,0;.44,-3.5083,0;-.8614,-5.7621,0;5.358,-.609,0;3.9064,.2523,0;4.0751,-2.8341,0;-5.2647,.1028,0;-4.3994,.6041,0;-5.0827,.7861,0;-3.3969,-1.1266,0;-4.2623,-1.6278,0;-3.579,-1.8098,0;-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;7.1025,-5.2465,0;6.1889,-5.6531,0;5.7824,-4.7395,0;6.696,-4.3329,0;7.5091,-6.1602,0;6.5954,-6.5667,0;5.3758,-3.8258,0;6.2894,-3.4193,0;-2.8482,-.9428,0;-2.3494,-.076,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;7.9156,-7.0738,0;7.002,-7.4803,0;-4.7635,-.7625,0;6.4112,-12.4007,0;-3.4662,.4894,0;5.5293,-13.614,0;

Duplicates CHEMBL5198510_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198510_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198510_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198510_p0.sdf

Formula	C₃₆H₄₃N₇O₅
MW	653.78
InChIKey	XQENQGTVHFJEKT-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	19
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.08
logP	6.7967
PSA	135.89
MR	185.639
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.86451
PM7_Total_Energy_ev	-7777.97875
PM7_Electronic_Energy_ev	-83661.98099
PM7_Dipole_Debye	7.78719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.108
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	682.25
PM7_COSMO_Volue_cubic_ang	804.78
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.108
PM7_Energy_Gap_ev	7.004
PM7_Global_Hardness_ev	3.502
PM7_Global_Softness_ev	0.2855511136493432
PM7_Chemical_Potential_ev	-4.606
PM7_Electronigativity_ev	4.606
PM7_Back_Donation_Energy_ev	-0.8755
PM7_Electrophilicity_ev	3.029017133066819
OPENEYE_Name	4-[5-[4-[7-[~{N}-[2-(isopropylamino)ethyl]-3,5-dimethoxy-anilino]quinoxalin-2-yl]pyrazol-1-yl]pentoxy]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1C(=O)NO)OCCCCCn2cc(cn2)c3cnc4ccc(cc4n3)N(c5cc(cc(c5)OC)OC)CCNC(C)C
Canonical_SMILES	ONC(=O)c1ccc(cc1)OCCCCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CCNC(C)C
InChI	1/C36H43N7O5/c1-25(2)37-14-16-43(29-18-31(46-3)21-32(19-29)47-4)28-10-13-33-34(20-28)40-35(23-38-33)27-22-39-42(24-27)15-6-5-7-17-48-30-11-8-26(9-12-30)36(44)41-45/h8-13,18-25,37,45H,5-7,14-17H2,1-4H3,(H,41,44)/f/h41H
InChI_3D	1S/C36H43N7O5/c1-25(2)37-14-16-43(29-18-31(46-3)21-32(19-29)47-4)28-10-13-33-34(20-28)40-35(23-38-33)27-22-39-42(24-27)15-6-5-7-17-48-30-11-8-26(9-12-30)36(44)41-45/h8-13,18-25,37,45H,5-7,14-17H2,1-4H3,(H,41,44)
AuxInfo	1/1/N:25,26,27,28,29,30,31,1,2,4,5,6,3,33,32,34,35,8,9,7,10,11,12,13,36,15,14,18,19,20,21,22,16,17,23,24,42,37,38,39,41,40,43,44,45,46,47,48/E:(1,2)(3,4)(8,9)(11,12)(18,19)(31,32)(46,47)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;;;;;s11d13;s1d2;s3;s7s16;s4d7;d8s9;s5d6;s8d10;d9s10;d12s14;s15;;;;;;s29;s29;s30;;s33;s31;s25s26;s12d16;d11;d17s23;s13s32s38;s24;s33s36;s18s19s34;d24;s41;s21s27;s22s28;s20s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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;s41;s42;s45;/rC:5.6862,-9.7133,0;7.0896,-10.7334,0;.8679,.5078,0;;6.2772,-8.9002,0;7.6806,-9.9203,0;.8679,-1.5035,0;-1.7274,-3.7594,0;.0077,-3.7596,0;-.8599,-5.2621,0;5.2548,-1.0982,0;3.4735,.0022,0;4.4466,-2.4995,0;4.3408,-1.5036,0;6.0954,-10.6258,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-.8628,-3.2569,0;7.2774,-8.9996,0;-1.7304,-4.7595,0;.0136,-4.7647,0;3.4748,-1.0035,0;5.5074,-11.4347,0;-4.8321,.3535,0;-3.8296,-1.3772,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;6.6457,-5.4498,0;6.2392,-4.5362,0;7.0523,-6.3634,0;5.8326,-3.6226,0;-2.5988,-.5094,0;-1.732,-1.0082,0;7.4588,-7.2771,0;-4.3308,-.5119,0;2.6012,.5067,0;5.9277,-1.8385,0;2.6038,-1.5046,0;5.4261,-2.7089,0;5.914,-12.3483,0;-3.4655,-.0106,0;-.8653,-1.5069,0;4.5129,-11.33,0;5.326,-13.1572,0;-2.5971,-5.2582,0;.8796,-5.2647,0;7.8654,-8.1907,0;5.1888,-9.6617,0;7.2922,-11.1905,0;.8679,1.0078,0;-.4337,.2487,0;6.0726,-8.444,0;8.1777,-9.9742,0;.8677,-2.0035,0;-2.1604,-3.5094,0;.44,-3.5083,0;-.8614,-5.7621,0;5.358,-.609,0;3.9064,.2523,0;4.0751,-2.8341,0;-5.2647,.1028,0;-4.3994,.6041,0;-5.0827,.7861,0;-3.3969,-1.1266,0;-4.2623,-1.6278,0;-3.579,-1.8098,0;-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;7.1025,-5.2465,0;6.1889,-5.6531,0;5.7824,-4.7395,0;6.696,-4.3329,0;7.5091,-6.1602,0;6.5954,-6.5667,0;5.3758,-3.8258,0;6.2894,-3.4193,0;-2.8482,-.9428,0;-2.3494,-.076,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;7.9156,-7.0738,0;7.002,-7.4803,0;-4.7635,-.7625,0;6.4112,-12.4007,0;-3.4662,.4894,0;5.5293,-13.614,0;
Duplicates	CHEMBL5198510_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198510_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198510_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198510_p0.sdf