CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199132 (2542072)

Formula C₂₃H₃₀Cl₂N₆O₃

MW 509.43

InChIKey DDTBOKJCIBQOAA-RGVBFFNGNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 5

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 1

XLogP3 0

XLogP 3.59

logP 5.3916

PSA 133.47

MR 136.568

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.4297

PM7_Total_Energy_ev -5766.61885

PM7_Electronic_Energy_ev -56775.17389

PM7_Dipole_Debye 7.92233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 440.1

PM7_COSMO_Volue_cubic_ang 598.72

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 2.910322204674668

OPENEYE_Name ~{N}-[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-7-(hydroxyamino)-7-oxo-heptanamide

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

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

InChI 1/C23H30Cl2N6O3/c1-23(29-18(32)8-3-2-4-9-19(33)30-34)10-12-31(13-11-23)17-14-27-21(22(26)28-17)15-6-5-7-16(24)20(15)25/h5-7,14,34H,2-4,8-13H2,1H3,(H2,26,28)(H,29,32)(H,30,33)/f/h29-30H,26H2

InChI_3D 1S/C23H30Cl2N6O3/c1-23(29-18(32)8-3-2-4-9-19(33)30-34)10-12-31(13-11-23)17-14-27-21(22(26)28-17)15-6-5-7-16(24)20(15)25/h5-7,14,34H,2-4,8-13H2,1H3,(H2,26,28)(H,29,32)(H,30,33)

AuxInfo 1/1/N:18,23,21,22,1,2,3,19,20,13,14,15,16,4,5,6,9,11,12,7,8,10,17,33,34,27,24,25,28,29,26,30,31,32/E:(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;;;s13;s14;s13s14;s17;s11;s12;s19;s20;s21s22;s4d8;s9d10;s9s15s16;s10;s11s17;s12;d11;d12;s29;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;s23;s23;s27;s27;s28;s29;s32;/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;-6.9262,10.3181,0;-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;-6.5806,9.3797,0;-5.5436,6.5646,0;-6.2349,8.4413,0;-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;-7.9117,10.4879,0;-5.4922,3.9194,0;-6.2864,11.0866,0;-8.2573,11.4263,0;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;-6.1114,9.5525,0;-7.0498,9.2069,0;-6.0128,6.3918,0;-5.0745,6.7374,0;-5.7657,8.6142,0;-6.7041,8.2685,0;-6.3585,7.3302,0;-5.4201,7.6758,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.547,4.9023,0;-8.2316,10.1037,0;-8.7501,11.5112,0;

Duplicates CHEMBL5199132

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199132.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199132.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199132.sdf

Formula	C₂₃H₃₀Cl₂N₆O₃
MW	509.43
InChIKey	DDTBOKJCIBQOAA-RGVBFFNGNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	3.59
logP	5.3916
PSA	133.47
MR	136.568
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.4297
PM7_Total_Energy_ev	-5766.61885
PM7_Electronic_Energy_ev	-56775.17389
PM7_Dipole_Debye	7.92233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	440.1
PM7_COSMO_Volue_cubic_ang	598.72
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	2.910322204674668
OPENEYE_Name	~{N}-[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-7-(hydroxyamino)-7-oxo-heptanamide
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NC(=O)CCCCCC(=O)NO)N
Canonical_SMILES	ONC(=O)CCCCCC(=O)NC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C23H30Cl2N6O3/c1-23(29-18(32)8-3-2-4-9-19(33)30-34)10-12-31(13-11-23)17-14-27-21(22(26)28-17)15-6-5-7-16(24)20(15)25/h5-7,14,34H,2-4,8-13H2,1H3,(H2,26,28)(H,29,32)(H,30,33)/f/h29-30H,26H2
InChI_3D	1S/C23H30Cl2N6O3/c1-23(29-18(32)8-3-2-4-9-19(33)30-34)10-12-31(13-11-23)17-14-27-21(22(26)28-17)15-6-5-7-16(24)20(15)25/h5-7,14,34H,2-4,8-13H2,1H3,(H2,26,28)(H,29,32)(H,30,33)
AuxInfo	1/1/N:18,23,21,22,1,2,3,19,20,13,14,15,16,4,5,6,9,11,12,7,8,10,17,33,34,27,24,25,28,29,26,30,31,32/E:(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;;;s13;s14;s13s14;s17;s11;s12;s19;s20;s21s22;s4d8;s9d10;s9s15s16;s10;s11s17;s12;d11;d12;s29;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;s23;s23;s27;s27;s28;s29;s32;/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;-6.9262,10.3181,0;-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;-6.5806,9.3797,0;-5.5436,6.5646,0;-6.2349,8.4413,0;-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;-7.9117,10.4879,0;-5.4922,3.9194,0;-6.2864,11.0866,0;-8.2573,11.4263,0;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;-6.1114,9.5525,0;-7.0498,9.2069,0;-6.0128,6.3918,0;-5.0745,6.7374,0;-5.7657,8.6142,0;-6.7041,8.2685,0;-6.3585,7.3302,0;-5.4201,7.6758,0;3.2543,2.3757,0;3.6852,1.6245,0;-3.547,4.9023,0;-8.2316,10.1037,0;-8.7501,11.5112,0;
Duplicates	CHEMBL5199132
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199132.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199132.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199132.sdf