CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198536_p7 (2541460)

Formula C₂₁H₂₉Cl₂N₆O₂

MW 468.41

InChIKey BHOMOMVINVDARY-XLHRKFGPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.6677

PSA 120.98

MR 128.012

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.90205

PM7_Total_Energy_ev -5205.11251

PM7_Electronic_Energy_ev -44799.52817

PM7_Dipole_Debye 17.77448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.024

PM7_LUMO_Energy_ev -3.427

PM7_COSMO_Area_square_ang 469.83

PM7_COSMO_Volue_cubic_ang 544.76

PM7_Electron_Affinity_ev 3.427

PM7_Ionization_Energy_ev 11.024

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -7.2255

PM7_Electronigativity_ev 7.2255

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 6.872166677635909

OPENEYE_Name [1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-[5-(hydroxyamino)-5-oxo-pentyl]ammonium

SMILES c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)[NH2+]CCCCC(=O)NO)N

Canonical_SMILES ONC(=O)CCCC[NH2+]C1(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)/p+1/fC21H29Cl2N6O2/h26,28H,24H2/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-4.9445,8.8367,0;-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;-4.5989,7.8984,0;-4.2532,6.96,0;-3.9076,6.0216,0;-3.5619,5.0833,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-5.93,9.0066,0;-3.2163,4.1449,0;-4.3047,9.6053,0;-6.2756,9.9449,0;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;-4.1297,8.0712,0;-5.068,7.7255,0;-3.784,7.1328,0;-4.7224,6.7872,0;-3.4384,6.1945,0;-4.3768,5.8488,0;-3.0928,5.2561,0;-4.0311,4.9104,0;3.2543,2.3757,0;3.6852,1.6245,0;-6.2499,8.6223,0;-3.6855,3.9721,0;-6.7684,10.0299,0;-2.7471,4.3177,0;

Duplicates CHEMBL5198536_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198536_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198536_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198536_p7.sdf

Formula	C₂₁H₂₉Cl₂N₆O₂
MW	468.41
InChIKey	BHOMOMVINVDARY-XLHRKFGPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.6677
PSA	120.98
MR	128.012
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.90205
PM7_Total_Energy_ev	-5205.11251
PM7_Electronic_Energy_ev	-44799.52817
PM7_Dipole_Debye	17.77448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.024
PM7_LUMO_Energy_ev	-3.427
PM7_COSMO_Area_square_ang	469.83
PM7_COSMO_Volue_cubic_ang	544.76
PM7_Electron_Affinity_ev	3.427
PM7_Ionization_Energy_ev	11.024
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-7.2255
PM7_Electronigativity_ev	7.2255
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	6.872166677635909
OPENEYE_Name	[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-[5-(hydroxyamino)-5-oxo-pentyl]ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)[NH2+]CCCCC(=O)NO)N
Canonical_SMILES	ONC(=O)CCCC[NH2+]C1(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)/p+1/fC21H29Cl2N6O2/h26,28H,24H2/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-4.9445,8.8367,0;-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;-4.5989,7.8984,0;-4.2532,6.96,0;-3.9076,6.0216,0;-3.5619,5.0833,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;3.2529,1.8757,0;-5.93,9.0066,0;-3.2163,4.1449,0;-4.3047,9.6053,0;-6.2756,9.9449,0;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;-4.1297,8.0712,0;-5.068,7.7255,0;-3.784,7.1328,0;-4.7224,6.7872,0;-3.4384,6.1945,0;-4.3768,5.8488,0;-3.0928,5.2561,0;-4.0311,4.9104,0;3.2543,2.3757,0;3.6852,1.6245,0;-6.2499,8.6223,0;-3.6855,3.9721,0;-6.7684,10.0299,0;-2.7471,4.3177,0;
Duplicates	CHEMBL5198536_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198536_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198536_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198536_p7.sdf