CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199914 (2542906)

Formula C₂₈H₃₂N₆O₄

MW 516.6

InChIKey ZTFYCCPOFSWSRS-OKPOJWAQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 4

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 3.35

logP 5.1252

PSA 114.63

MR 144.716

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.90269

PM7_Total_Energy_ev -6164.96476

PM7_Electronic_Energy_ev -58230.24944

PM7_Dipole_Debye 2.97308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.266

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 542.76

PM7_COSMO_Volue_cubic_ang 627.45

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 8.266

PM7_Energy_Gap_ev 7.029

PM7_Global_Hardness_ev 3.5145

PM7_Global_Softness_ev 0.28453549580310145

PM7_Chemical_Potential_ev -4.7515

PM7_Electronigativity_ev 4.7515

PM7_Back_Donation_Energy_ev -0.878625

PM7_Electrophilicity_ev 3.211943697538768

OPENEYE_Name 5-[4-[7-[~{N}-(cyclopropylmethyl)-3,5-dimethoxy-anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanehydroxamic acid

SMILES c1cc(cc2c1ncc(n2)c3cnn(c3)CCCCC(=O)NO)N(c4cc(cc(c4)OC)OC)CC5CC5

Canonical_SMILES ONC(=O)CCCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CC1CC1

InChI 1/C28H32N6O4/c1-37-23-11-22(12-24(14-23)38-2)34(17-19-6-7-19)21-8-9-25-26(13-21)31-27(16-29-25)20-15-30-33(18-20)10-4-3-5-28(35)32-36/h8-9,11-16,18-19,36H,3-7,10,17H2,1-2H3,(H,32,35)/f/h32H

InChI_3D 1S/C28H32N6O4/c1-37-23-11-22(12-24(14-23)38-2)34(17-19-6-7-19)21-8-9-25-26(13-21)31-27(16-29-25)20-15-30-33(18-20)10-4-3-5-28(35)32-36/h8-9,11-16,18-19,36H,3-7,10,17H2,1-2H3,(H,32,35)

AuxInfo 1/1/N:22,23,26,27,24,19,20,2,1,28,4,5,3,6,7,8,25,9,21,10,13,14,15,16,11,12,17,18,29,30,31,33,32,34,35,36,37,38/E:(1,2)(6,7)(11,12)(23,24)(37,38)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;s19;s19s20;;;s18;s21;s24;s26;s27;s8d11;d7;d12s17;s9s28s30;s18;s13s14s25;d18;s33;s15s22;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s36;/rC:.8679,.5078,0;;.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;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;7.4588,-7.2771,0;-2.9082,.8069,0;-3.8928,.6322,0;-3.2488,-.1353,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;7.0523,-6.3634,0;-1.732,-1.0082,0;6.6457,-5.4498,0;6.2392,-4.5362,0;5.8326,-3.6226,0;2.6012,.5067,0;5.9277,-1.8385,0;2.6038,-1.5046,0;5.4261,-2.7089,0;8.4533,-7.3818,0;-.8653,-1.5069,0;6.8709,-8.086,0;8.8599,-8.2954,0;-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;5.358,-.609,0;3.9064,.2523,0;4.0751,-2.8341,0;-2.9089,1.3069,0;-2.4156,.7209,0;-4.3257,.382,0;-4.0642,1.1019,0;-3.57,-.5186,0;-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;6.5954,-6.5667,0;7.5091,-6.1602,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;6.1889,-5.6531,0;7.1025,-5.2465,0;5.7824,-4.7395,0;6.696,-4.3329,0;5.3758,-3.8258,0;6.2894,-3.4193,0;8.7473,-6.9774,0;9.3571,-8.3478,0;

Duplicates CHEMBL5199914

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199914.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199914.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199914.sdf

Formula	C₂₈H₃₂N₆O₄
MW	516.6
InChIKey	ZTFYCCPOFSWSRS-OKPOJWAQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	4
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	3.35
logP	5.1252
PSA	114.63
MR	144.716
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.90269
PM7_Total_Energy_ev	-6164.96476
PM7_Electronic_Energy_ev	-58230.24944
PM7_Dipole_Debye	2.97308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.266
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	542.76
PM7_COSMO_Volue_cubic_ang	627.45
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	8.266
PM7_Energy_Gap_ev	7.029
PM7_Global_Hardness_ev	3.5145
PM7_Global_Softness_ev	0.28453549580310145
PM7_Chemical_Potential_ev	-4.7515
PM7_Electronigativity_ev	4.7515
PM7_Back_Donation_Energy_ev	-0.878625
PM7_Electrophilicity_ev	3.211943697538768
OPENEYE_Name	5-[4-[7-[~{N}-(cyclopropylmethyl)-3,5-dimethoxy-anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanehydroxamic acid
SMILES	c1cc(cc2c1ncc(n2)c3cnn(c3)CCCCC(=O)NO)N(c4cc(cc(c4)OC)OC)CC5CC5
Canonical_SMILES	ONC(=O)CCCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CC1CC1
InChI	1/C28H32N6O4/c1-37-23-11-22(12-24(14-23)38-2)34(17-19-6-7-19)21-8-9-25-26(13-21)31-27(16-29-25)20-15-30-33(18-20)10-4-3-5-28(35)32-36/h8-9,11-16,18-19,36H,3-7,10,17H2,1-2H3,(H,32,35)/f/h32H
InChI_3D	1S/C28H32N6O4/c1-37-23-11-22(12-24(14-23)38-2)34(17-19-6-7-19)21-8-9-25-26(13-21)31-27(16-29-25)20-15-30-33(18-20)10-4-3-5-28(35)32-36/h8-9,11-16,18-19,36H,3-7,10,17H2,1-2H3,(H,32,35)
AuxInfo	1/1/N:22,23,26,27,24,19,20,2,1,28,4,5,3,6,7,8,25,9,21,10,13,14,15,16,11,12,17,18,29,30,31,33,32,34,35,36,37,38/E:(1,2)(6,7)(11,12)(23,24)(37,38)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;s19;s19s20;;;s18;s21;s24;s26;s27;s8d11;d7;d12s17;s9s28s30;s18;s13s14s25;d18;s33;s15s22;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s36;/rC:.8679,.5078,0;;.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;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;7.4588,-7.2771,0;-2.9082,.8069,0;-3.8928,.6322,0;-3.2488,-.1353,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;7.0523,-6.3634,0;-1.732,-1.0082,0;6.6457,-5.4498,0;6.2392,-4.5362,0;5.8326,-3.6226,0;2.6012,.5067,0;5.9277,-1.8385,0;2.6038,-1.5046,0;5.4261,-2.7089,0;8.4533,-7.3818,0;-.8653,-1.5069,0;6.8709,-8.086,0;8.8599,-8.2954,0;-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;5.358,-.609,0;3.9064,.2523,0;4.0751,-2.8341,0;-2.9089,1.3069,0;-2.4156,.7209,0;-4.3257,.382,0;-4.0642,1.1019,0;-3.57,-.5186,0;-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;6.5954,-6.5667,0;7.5091,-6.1602,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;6.1889,-5.6531,0;7.1025,-5.2465,0;5.7824,-4.7395,0;6.696,-4.3329,0;5.3758,-3.8258,0;6.2894,-3.4193,0;8.7473,-6.9774,0;9.3571,-8.3478,0;
Duplicates	CHEMBL5199914
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199914.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199914.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199914.sdf