CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195755 (2538488)

Formula C₂₂H₂₈Cl₂N₆O₃

MW 495.41

InChIKey OGXUMOWHWJPYGJ-JIKXQTCGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 5.0015

PSA 133.47

MR 131.761

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.17688

PM7_Total_Energy_ev -5616.66993

PM7_Electronic_Energy_ev -52842.90009

PM7_Dipole_Debye 5.81288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 441.3

PM7_COSMO_Volue_cubic_ang 569.35

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 2.868962424849699

OPENEYE_Name ~{N}-[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-6-(hydroxyamino)-6-oxo-hexanamide

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

Canonical_SMILES ONC(=O)CCCCC(=O)NC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl

InChI 1/C22H28Cl2N6O3/c1-22(28-17(31)7-2-3-8-18(32)29-33)9-11-30(12-10-22)16-13-26-20(21(25)27-16)14-5-4-6-15(23)19(14)24/h4-6,13,33H,2-3,7-12H2,1H3,(H2,25,27)(H,28,31)(H,29,32)/f/h28-29H,25H2

InChI_3D 1S/C22H28Cl2N6O3/c1-22(28-17(31)7-2-3-8-18(32)29-33)9-11-30(12-10-22)16-13-26-20(21(25)27-16)14-5-4-6-15(23)19(14)24/h4-6,13,33H,2-3,7-12H2,1H3,(H2,25,27)(H,28,31)(H,29,32)

AuxInfo 1/1/N:18,21,22,1,2,3,19,20,13,14,15,16,4,5,6,9,11,12,7,8,10,17,32,33,26,23,24,27,28,25,29,30,31/E:(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;;;s13;s14;s13s14;s17;s11;s12;s19;s20s21;s4d8;s9d10;s9s15s16;s10;s11s17;s12;d11;d12;s28;s6;s7;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s26;s27;s28;s31;/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;-4.8524,4.6879,0;-6.5806,9.3797,0;-2.3989,3.3809,0;-3.262,1.8759,0;-1.5269,2.8808,0;-2.3901,1.3758,0;-3.262,2.8759,0;-4.9848,2.5687,0;-5.198,5.6262,0;-6.2349,8.4413,0;-5.5436,6.5646,0;-5.8893,7.503,0;.8674,-.4976,0;.8674,1.5126,0;-1.5181,1.8757,0;3.2529,1.8757,0;-3.8669,4.518,0;-7.566,9.5496,0;-5.4922,3.9194,0;-5.9407,10.1482,0;-7.9117,10.4879,0;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;-2.7221,3.7624,0;-2.079,3.7652,0;-3.4321,1.4057,0;-3.7545,1.9622,0;-1.3582,3.3515,0;-1.0339,2.7974,0;-2.0691,.9924,0;-2.7111,.9924,0;-4.8971,2.0764,0;-5.0726,3.0609,0;-5.4771,2.4809,0;-5.6672,5.4534,0;-4.7288,5.7991,0;-5.7657,8.6142,0;-6.7041,8.2685,0;-6.0128,6.3918,0;-5.0745,6.7374,0;-5.4201,7.6758,0;-6.3585,7.3302,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.547,4.9023,0;-7.886,9.1653,0;-8.4044,10.5728,0;

Duplicates CHEMBL5195755

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195755.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195755.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195755.sdf

Formula	C₂₂H₂₈Cl₂N₆O₃
MW	495.41
InChIKey	OGXUMOWHWJPYGJ-JIKXQTCGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	5.0015
PSA	133.47
MR	131.761
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.17688
PM7_Total_Energy_ev	-5616.66993
PM7_Electronic_Energy_ev	-52842.90009
PM7_Dipole_Debye	5.81288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	441.3
PM7_COSMO_Volue_cubic_ang	569.35
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	2.868962424849699
OPENEYE_Name	~{N}-[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-6-(hydroxyamino)-6-oxo-hexanamide
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NC(=O)CCCCC(=O)NO)N
Canonical_SMILES	ONC(=O)CCCCC(=O)NC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C22H28Cl2N6O3/c1-22(28-17(31)7-2-3-8-18(32)29-33)9-11-30(12-10-22)16-13-26-20(21(25)27-16)14-5-4-6-15(23)19(14)24/h4-6,13,33H,2-3,7-12H2,1H3,(H2,25,27)(H,28,31)(H,29,32)/f/h28-29H,25H2
InChI_3D	1S/C22H28Cl2N6O3/c1-22(28-17(31)7-2-3-8-18(32)29-33)9-11-30(12-10-22)16-13-26-20(21(25)27-16)14-5-4-6-15(23)19(14)24/h4-6,13,33H,2-3,7-12H2,1H3,(H2,25,27)(H,28,31)(H,29,32)
AuxInfo	1/1/N:18,21,22,1,2,3,19,20,13,14,15,16,4,5,6,9,11,12,7,8,10,17,32,33,26,23,24,27,28,25,29,30,31/E:(9,10)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;;;s13;s14;s13s14;s17;s11;s12;s19;s20s21;s4d8;s9d10;s9s15s16;s10;s11s17;s12;d11;d12;s28;s6;s7;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s26;s27;s28;s31;/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;-4.8524,4.6879,0;-6.5806,9.3797,0;-2.3989,3.3809,0;-3.262,1.8759,0;-1.5269,2.8808,0;-2.3901,1.3758,0;-3.262,2.8759,0;-4.9848,2.5687,0;-5.198,5.6262,0;-6.2349,8.4413,0;-5.5436,6.5646,0;-5.8893,7.503,0;.8674,-.4976,0;.8674,1.5126,0;-1.5181,1.8757,0;3.2529,1.8757,0;-3.8669,4.518,0;-7.566,9.5496,0;-5.4922,3.9194,0;-5.9407,10.1482,0;-7.9117,10.4879,0;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;-2.7221,3.7624,0;-2.079,3.7652,0;-3.4321,1.4057,0;-3.7545,1.9622,0;-1.3582,3.3515,0;-1.0339,2.7974,0;-2.0691,.9924,0;-2.7111,.9924,0;-4.8971,2.0764,0;-5.0726,3.0609,0;-5.4771,2.4809,0;-5.6672,5.4534,0;-4.7288,5.7991,0;-5.7657,8.6142,0;-6.7041,8.2685,0;-6.0128,6.3918,0;-5.0745,6.7374,0;-5.4201,7.6758,0;-6.3585,7.3302,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.547,4.9023,0;-7.886,9.1653,0;-8.4044,10.5728,0;
Duplicates	CHEMBL5195755
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195755.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195755.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195755.sdf