CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198092 (2541007)

Formula C₁₉H₂₂Cl₂N₆O₃

MW 453.33

InChIKey CQVTYSLYOHQOGJ-RJJUGOMSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

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 2.7

logP 3.8312

PSA 133.47

MR 117.34

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.77749

PM7_Total_Energy_ev -5166.81111

PM7_Electronic_Energy_ev -42104.65463

PM7_Dipole_Debye 4.86404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 430.88

PM7_COSMO_Volue_cubic_ang 498.48

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 2.872324206051513

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

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

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

InChI 1/C19H22Cl2N6O3/c1-19(25-14(28)9-15(29)26-30)5-7-27(8-6-19)13-10-23-17(18(22)24-13)11-3-2-4-12(20)16(11)21/h2-4,10,30H,5-9H2,1H3,(H2,22,24)(H,25,28)(H,26,29)/f/h25-26H,22H2

InChI_3D 1S/C19H22Cl2N6O3/c1-19(25-14(28)9-15(29)26-30)5-7-27(8-6-19)13-10-23-17(18(22)24-13)11-3-2-4-12(20)16(11)21/h2-4,10,30H,5-9H2,1H3,(H2,22,24)(H,25,28)(H,26,29)

AuxInfo 1/1/N:18,1,2,3,13,14,15,16,19,4,5,6,9,11,12,7,8,10,17,29,30,23,20,21,24,25,22,26,27,28/E:(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;;;s13;s14;s13s14;s17;s11s12;s4d8;s9d10;s9s15s16;s10;s11s17;s12;d11;d12;s25;s6;s7;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s23;s23;s24;s25;s28;/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;-5.5436,6.5646,0;-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;.8674,-.4976,0;.8674,1.5126,0;-1.5181,1.8757,0;3.2529,1.8757,0;-3.8669,4.518,0;-6.5291,6.7345,0;-5.4922,3.9194,0;-4.9038,7.3331,0;-6.8748,7.6728,0;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;3.2543,2.3757,0;3.6852,1.6245,0;-3.547,4.9023,0;-6.849,6.3502,0;-7.3675,7.7577,0;

Duplicates CHEMBL5198092

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198092.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198092.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198092.sdf

Formula	C₁₉H₂₂Cl₂N₆O₃
MW	453.33
InChIKey	CQVTYSLYOHQOGJ-RJJUGOMSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
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	2.7
logP	3.8312
PSA	133.47
MR	117.34
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.77749
PM7_Total_Energy_ev	-5166.81111
PM7_Electronic_Energy_ev	-42104.65463
PM7_Dipole_Debye	4.86404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	430.88
PM7_COSMO_Volue_cubic_ang	498.48
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	2.872324206051513
OPENEYE_Name	~{N}-[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methyl-4-piperidyl]-3-(hydroxyamino)-3-oxo-propanamide
SMILES	c1cc(c(c(c1)Cl)Cl)c2c(nc(cn2)N3CCC(CC3)(C)NC(=O)CC(=O)NO)N
Canonical_SMILES	ONC(=O)CC(=O)NC1(C)CCN(CC1)c1cnc(c(n1)N)c1cccc(c1Cl)Cl
InChI	1/C19H22Cl2N6O3/c1-19(25-14(28)9-15(29)26-30)5-7-27(8-6-19)13-10-23-17(18(22)24-13)11-3-2-4-12(20)16(11)21/h2-4,10,30H,5-9H2,1H3,(H2,22,24)(H,25,28)(H,26,29)/f/h25-26H,22H2
InChI_3D	1S/C19H22Cl2N6O3/c1-19(25-14(28)9-15(29)26-30)5-7-27(8-6-19)13-10-23-17(18(22)24-13)11-3-2-4-12(20)16(11)21/h2-4,10,30H,5-9H2,1H3,(H2,22,24)(H,25,28)(H,26,29)
AuxInfo	1/1/N:18,1,2,3,13,14,15,16,19,4,5,6,9,11,12,7,8,10,17,29,30,23,20,21,24,25,22,26,27,28/E:(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;s5;d4;s8;;;;;s13;s14;s13s14;s17;s11s12;s4d8;s9d10;s9s15s16;s10;s11s17;s12;d11;d12;s25;s6;s7;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s23;s23;s24;s25;s28;/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;-5.5436,6.5646,0;-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;.8674,-.4976,0;.8674,1.5126,0;-1.5181,1.8757,0;3.2529,1.8757,0;-3.8669,4.518,0;-6.5291,6.7345,0;-5.4922,3.9194,0;-4.9038,7.3331,0;-6.8748,7.6728,0;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;3.2543,2.3757,0;3.6852,1.6245,0;-3.547,4.9023,0;-6.849,6.3502,0;-7.3675,7.7577,0;
Duplicates	CHEMBL5198092
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198092.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198092.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198092.sdf