CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186645_p0 (2528507)

Formula C₂₈H₃₅N₇O₄

MW 533.63

InChIKey KVXZTXINLAKEHW-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.63

logP 4.714

PSA 126.66

MR 149.632

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.72738

PM7_Total_Energy_ev -6392.41661

PM7_Electronic_Energy_ev -61846.97647

PM7_Dipole_Debye 2.59389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.162

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 564.85

PM7_COSMO_Volue_cubic_ang 648.84

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.162

PM7_Energy_Gap_ev 7.014

PM7_Global_Hardness_ev 3.507

PM7_Global_Softness_ev 0.285143997718848

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -0.87675

PM7_Electrophilicity_ev 3.0893962075848305

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

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

Canonical_SMILES ONC(=O)CCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CCNC(C)C

InChI 1/C28H35N7O4/c1-19(2)29-9-11-35(22-12-23(38-3)15-24(13-22)39-4)21-7-8-25-26(14-21)32-27(17-30-25)20-16-31-34(18-20)10-5-6-28(36)33-37/h7-8,12-19,29,37H,5-6,9-11H2,1-4H3,(H,33,36)/f/h33H

InChI_3D 1S/C28H35N7O4/c1-19(2)29-9-11-35(22-12-23(38-3)15-24(13-22)39-4)21-7-8-25-26(14-21)32-27(17-30-25)20-16-31-34(18-20)10-5-6-28(36)33-37/h7-8,12-19,29,37H,5-6,9-11H2,1-4H3,(H,33,36)

AuxInfo 1/1/N:19,20,21,22,24,23,2,1,26,25,27,4,5,3,6,7,8,9,28,10,13,14,15,16,11,12,17,18,34,29,30,31,33,32,35,36,37,38,39/E:(1,2)(3,4)(12,13)(23,24)(38,39)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;s18;s23;s24;;s26;s19s20;s8d11;d7;d12s17;s9s25s30;s18;s26s28;s13s14s27;d18;s33;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s34;s37;/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;7.0523,-6.3634,0;-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;5.8326,-3.6226,0;-2.5988,-.5094,0;-1.732,-1.0082,0;-4.3308,-.5119,0;2.6012,.5067,0;5.9277,-1.8385,0;2.6038,-1.5046,0;5.4261,-2.7089,0;8.0468,-6.4682,0;-3.4655,-.0106,0;-.8653,-1.5069,0;6.4643,-7.1723,0;8.4533,-7.3818,0;-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;-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;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;-2.8482,-.9428,0;-2.3494,-.076,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;-4.7635,-.7625,0;8.3407,-6.0637,0;-3.4662,.4894,0;8.9506,-7.4342,0;

Duplicates CHEMBL5186645_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186645_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186645_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186645_p0.sdf

Formula	C₂₈H₃₅N₇O₄
MW	533.63
InChIKey	KVXZTXINLAKEHW-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.63
logP	4.714
PSA	126.66
MR	149.632
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.72738
PM7_Total_Energy_ev	-6392.41661
PM7_Electronic_Energy_ev	-61846.97647
PM7_Dipole_Debye	2.59389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.162
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	564.85
PM7_COSMO_Volue_cubic_ang	648.84
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.162
PM7_Energy_Gap_ev	7.014
PM7_Global_Hardness_ev	3.507
PM7_Global_Softness_ev	0.285143997718848
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-0.87675
PM7_Electrophilicity_ev	3.0893962075848305
OPENEYE_Name	4-[4-[7-[~{N}-[2-(isopropylamino)ethyl]-3,5-dimethoxy-anilino]quinoxalin-2-yl]pyrazol-1-yl]butanehydroxamic acid
SMILES	c1cc(cc2c1ncc(n2)c3cnn(c3)CCCC(=O)NO)N(c4cc(cc(c4)OC)OC)CCNC(C)C
Canonical_SMILES	ONC(=O)CCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CCNC(C)C
InChI	1/C28H35N7O4/c1-19(2)29-9-11-35(22-12-23(38-3)15-24(13-22)39-4)21-7-8-25-26(14-21)32-27(17-30-25)20-16-31-34(18-20)10-5-6-28(36)33-37/h7-8,12-19,29,37H,5-6,9-11H2,1-4H3,(H,33,36)/f/h33H
InChI_3D	1S/C28H35N7O4/c1-19(2)29-9-11-35(22-12-23(38-3)15-24(13-22)39-4)21-7-8-25-26(14-21)32-27(17-30-25)20-16-31-34(18-20)10-5-6-28(36)33-37/h7-8,12-19,29,37H,5-6,9-11H2,1-4H3,(H,33,36)
AuxInfo	1/1/N:19,20,21,22,24,23,2,1,26,25,27,4,5,3,6,7,8,9,28,10,13,14,15,16,11,12,17,18,34,29,30,31,33,32,35,36,37,38,39/E:(1,2)(3,4)(12,13)(23,24)(38,39)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;s18;s23;s24;;s26;s19s20;s8d11;d7;d12s17;s9s25s30;s18;s26s28;s13s14s27;d18;s33;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s34;s37;/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;7.0523,-6.3634,0;-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;5.8326,-3.6226,0;-2.5988,-.5094,0;-1.732,-1.0082,0;-4.3308,-.5119,0;2.6012,.5067,0;5.9277,-1.8385,0;2.6038,-1.5046,0;5.4261,-2.7089,0;8.0468,-6.4682,0;-3.4655,-.0106,0;-.8653,-1.5069,0;6.4643,-7.1723,0;8.4533,-7.3818,0;-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;-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;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;-2.8482,-.9428,0;-2.3494,-.076,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;-4.7635,-.7625,0;8.3407,-6.0637,0;-3.4662,.4894,0;8.9506,-7.4342,0;
Duplicates	CHEMBL5186645_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186645_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186645_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186645_p0.sdf