CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198536_p0 (2541459)

Formula C₂₁H₂₈Cl₂N₆O₂

MW 467.4

InChIKey BHOMOMVINVDARY-MTCPYSCBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 5.0848

PSA 116.4

MR 126.754

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.36944

PM7_Total_Energy_ev -5197.81695

PM7_Electronic_Energy_ev -44051.36776

PM7_Dipole_Debye 7.05569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 468.82

PM7_COSMO_Volue_cubic_ang 540.55

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 2.6145689644258767

OPENEYE_Name 5-[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]amino]pentanehydroxamic acid

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NCCCCC(=O)NO)N

Canonical_SMILES ONC(=O)CCCCNC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl

InChI 1/C21H28Cl2N6O2/c1-21(26-10-3-2-7-17(30)28-31)8-11-29(12-9-21)16-13-25-19(20(24)27-16)14-5-4-6-15(22)18(14)23/h4-6,13,26,31H,2-3,7-12H2,1H3,(H2,24,27)(H,28,30)/f/h28H,24H2

InChI_3D 1S/C21H28Cl2N6O2/c1-21(26-10-3-2-7-17(30)28-31)8-11-29(12-9-21)16-13-25-19(20(24)27-16)14-5-4-6-15(22)18(14)23/h4-6,13,26,31H,2-3,7-12H2,1H3,(H2,24,27)(H,28,30)

AuxInfo 1/1/N:17,19,20,1,2,3,18,12,13,21,14,15,4,5,6,9,11,7,8,10,16,30,31,25,22,27,23,26,24,28,29/E:(8,9)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;;s12;s13;s12s13;s16;s11;s18;s19;s20;s4d8;s9d10;s9s14s15;s10;s11;s16s21;d11;s26;s6;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s25;s26;s27;s29;/rC:4.3353,-.4984,0;3.4699,.0028,0;4.3397,-1.4984,0;;2.6001,-.5012,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-8.1436,4.9941,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-4.3342,2.1956,0;-7.1582,4.8243,0;-6.1727,4.6544,0;-5.1872,4.4846,0;-4.2018,4.3148,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-8.7835,4.2256,0;-3.2163,4.1449,0;-8.4893,5.9325,0;-9.7689,4.3955,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;4.7735,-1.7471,0;-.4327,-.2506,0;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-4.2465,1.7033,0;-4.422,2.6878,0;-4.8265,2.1078,0;-7.0733,5.317,0;-7.2431,4.3316,0;-6.0878,5.1472,0;-6.2576,4.1617,0;-5.1023,4.9773,0;-5.2722,3.9919,0;-4.1168,4.8075,0;-4.2867,3.822,0;3.2543,2.3757,0;3.6852,1.6245,0;-8.6107,3.7564,0;-2.8964,4.5292,0;-10.0889,4.0112,0;

Duplicates CHEMBL5198536_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198536_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198536_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198536_p0.sdf

Formula	C₂₁H₂₈Cl₂N₆O₂
MW	467.4
InChIKey	BHOMOMVINVDARY-MTCPYSCBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	5.0848
PSA	116.4
MR	126.754
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.36944
PM7_Total_Energy_ev	-5197.81695
PM7_Electronic_Energy_ev	-44051.36776
PM7_Dipole_Debye	7.05569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	468.82
PM7_COSMO_Volue_cubic_ang	540.55
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	2.6145689644258767
OPENEYE_Name	5-[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]amino]pentanehydroxamic acid
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NCCCCC(=O)NO)N
Canonical_SMILES	ONC(=O)CCCCNC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C21H28Cl2N6O2/c1-21(26-10-3-2-7-17(30)28-31)8-11-29(12-9-21)16-13-25-19(20(24)27-16)14-5-4-6-15(22)18(14)23/h4-6,13,26,31H,2-3,7-12H2,1H3,(H2,24,27)(H,28,30)/f/h28H,24H2
InChI_3D	1S/C21H28Cl2N6O2/c1-21(26-10-3-2-7-17(30)28-31)8-11-29(12-9-21)16-13-25-19(20(24)27-16)14-5-4-6-15(22)18(14)23/h4-6,13,26,31H,2-3,7-12H2,1H3,(H2,24,27)(H,28,30)
AuxInfo	1/1/N:17,19,20,1,2,3,18,12,13,21,14,15,4,5,6,9,11,7,8,10,16,30,31,25,22,27,23,26,24,28,29/E:(8,9)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;;s12;s13;s12s13;s16;s11;s18;s19;s20;s4d8;s9d10;s9s14s15;s10;s11;s16s21;d11;s26;s6;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s25;s26;s27;s29;/rC:4.3353,-.4984,0;3.4699,.0028,0;4.3397,-1.4984,0;;2.6001,-.5012,0;3.47,-2.0024,0;2.5958,-1.5063,0;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-8.1436,4.9941,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-4.3342,2.1956,0;-7.1582,4.8243,0;-6.1727,4.6544,0;-5.1872,4.4846,0;-4.2018,4.3148,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-8.7835,4.2256,0;-3.2163,4.1449,0;-8.4893,5.9325,0;-9.7689,4.3955,0;3.4745,-3.0024,0;1.7305,-2.0077,0;4.7679,-.2477,0;3.4698,.5028,0;4.7735,-1.7471,0;-.4327,-.2506,0;-2.0715,3.3893,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-4.2465,1.7033,0;-4.422,2.6878,0;-4.8265,2.1078,0;-7.0733,5.317,0;-7.2431,4.3316,0;-6.0878,5.1472,0;-6.2576,4.1617,0;-5.1023,4.9773,0;-5.2722,3.9919,0;-4.1168,4.8075,0;-4.2867,3.822,0;3.2543,2.3757,0;3.6852,1.6245,0;-8.6107,3.7564,0;-2.8964,4.5292,0;-10.0889,4.0112,0;
Duplicates	CHEMBL5198536_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198536_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198536_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198536_p0.sdf