CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186059 (2527882)

Formula C₁₉H₂₈ClN₅O₅

MW 441.91

InChIKey MBIAYIJPUBZDIZ-ADQRUKDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 2.5079

PSA 147.63

MR 108.643

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.88231

PM7_Total_Energy_ev -5385.702

PM7_Electronic_Energy_ev -47197.08669

PM7_Dipole_Debye 4.95885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.676

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 430.2

PM7_COSMO_Volue_cubic_ang 524.26

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 9.676

PM7_Energy_Gap_ev 8.836

PM7_Global_Hardness_ev 4.418

PM7_Global_Softness_ev 0.22634676324128564

PM7_Chemical_Potential_ev -5.258

PM7_Electronigativity_ev 5.258

PM7_Back_Donation_Energy_ev -1.1045

PM7_Electrophilicity_ev 3.1288551380715255

OPENEYE_Name ~{N}-[(1~{S})-2-[2-(3-amino-3-oxo-propyl)-2-(2-chloroacetyl)hydrazino]-1-(cyclohexylmethyl)-2-oxo-ethyl]-5-methyl-isoxazole-3-carboxamide

SMILES c1c(noc1C)C(=O)NC(C(=O)NN(C(=O)CCl)CCC(=O)N)CC2CCCCC2

Canonical_SMILES ClCC(=O)N(NC(=O)[C@@H](NC(=O)c1noc(c1)C)CC1CCCCC1)CCC(=O)N

InChI 1/C19H28ClN5O5/c1-12-9-15(24-30-12)18(28)22-14(10-13-5-3-2-4-6-13)19(29)23-25(17(27)11-20)8-7-16(21)26/h9,13-14H,2-8,10-11H2,1H3,(H2,21,26)(H,22,28)(H,23,29)/f/h22-23H,21H2

InChI_3D 1S/C19H28ClN5O5/c1-12-9-15(24-30-12)18(28)22-14(10-13-5-3-2-4-6-13)19(29)23-25(17(27)11-20)8-7-16(21)26/h9,13-14H,2-8,10-11H2,1H3,(H2,21,26)(H,22,28)(H,23,29)/t14-/m0/s1

AuxInfo 1/1/N:14,8,9,10,11,12,15,18,1,17,16,3,13,19,2,5,6,4,7,30,21,22,23,20,24,26,27,25,28,29/E:(3,4)(5,6)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;;;;;s8;s8;s9;s10;s11s12;s3;s5;s6;s13;s15;s7s17;d2;s5;s4s19;s7;s6s18s23;d4;d5;d6;d7;s3s20;s16;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s22;s23;/rC:;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-.4552,-6.2822,0;-1.6783,-2.8904,0;.9576,-3.1193,0;5.3321,-5.2441,0;5.0585,-4.2822,0;4.64,-5.966,0;4.0829,-4.0398,0;3.6645,-5.7236,0;3.381,-4.7593,0;-1.2577,1.2604,0;-.5586,-5.2876,0;-2.488,-3.4773,0;2.3541,-3.3422,0;-.6619,-4.2929,0;1.7673,-2.5325,0;1.3133,.9518,0;.4578,-6.6901,0;1.1805,-1.7228,0;.0445,-2.7115,0;-.7652,-3.2983,0;2.583,-.7064,0;-1.265,-6.869,0;-1.7816,-1.8958,0;1.0609,-4.114,0;.5008,1.5426,0;-3.2977,-4.0641,0;-.2944,-.4041,0;5.6266,-5.6481,0;5.7815,-5.025,0;5.5558,-4.2306,0;5.0934,-3.7835,0;4.4374,-6.4232,0;5.0553,-6.2445,0;4.2869,-3.5833,0;3.6693,-3.7589,0;3.1675,-5.7782,0;3.631,-6.2225,0;2.9322,-4.9797,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-1.0559,-5.3392,0;-.0612,-5.2359,0;-2.1946,-3.8821,0;-2.7814,-3.0724,0;2.759,-3.0488,0;1.9492,-3.6356,0;-.1646,-4.2413,0;-1.1592,-4.3446,0;2.1721,-2.2391,0;.8627,-6.3967,0;.5095,-7.1874,0;.6831,-1.7744,0;-.0072,-2.2142,0;

Duplicates CHEMBL5186059

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186059.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186059.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186059.sdf

Formula	C₁₉H₂₈ClN₅O₅
MW	441.91
InChIKey	MBIAYIJPUBZDIZ-ADQRUKDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	2.5079
PSA	147.63
MR	108.643
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.88231
PM7_Total_Energy_ev	-5385.702
PM7_Electronic_Energy_ev	-47197.08669
PM7_Dipole_Debye	4.95885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.676
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	430.2
PM7_COSMO_Volue_cubic_ang	524.26
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	9.676
PM7_Energy_Gap_ev	8.836
PM7_Global_Hardness_ev	4.418
PM7_Global_Softness_ev	0.22634676324128564
PM7_Chemical_Potential_ev	-5.258
PM7_Electronigativity_ev	5.258
PM7_Back_Donation_Energy_ev	-1.1045
PM7_Electrophilicity_ev	3.1288551380715255
OPENEYE_Name	~{N}-[(1~{S})-2-[2-(3-amino-3-oxo-propyl)-2-(2-chloroacetyl)hydrazino]-1-(cyclohexylmethyl)-2-oxo-ethyl]-5-methyl-isoxazole-3-carboxamide
SMILES	c1c(noc1C)C(=O)NC(C(=O)NN(C(=O)CCl)CCC(=O)N)CC2CCCCC2
Canonical_SMILES	ClCC(=O)N(NC(=O)[C@@H](NC(=O)c1noc(c1)C)CC1CCCCC1)CCC(=O)N
InChI	1/C19H28ClN5O5/c1-12-9-15(24-30-12)18(28)22-14(10-13-5-3-2-4-6-13)19(29)23-25(17(27)11-20)8-7-16(21)26/h9,13-14H,2-8,10-11H2,1H3,(H2,21,26)(H,22,28)(H,23,29)/f/h22-23H,21H2
InChI_3D	1S/C19H28ClN5O5/c1-12-9-15(24-30-12)18(28)22-14(10-13-5-3-2-4-6-13)19(29)23-25(17(27)11-20)8-7-16(21)26/h9,13-14H,2-8,10-11H2,1H3,(H2,21,26)(H,22,28)(H,23,29)/t14-/m0/s1
AuxInfo	1/1/N:14,8,9,10,11,12,15,18,1,17,16,3,13,19,2,5,6,4,7,30,21,22,23,20,24,26,27,25,28,29/E:(3,4)(5,6)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;;;;;s8;s8;s9;s10;s11s12;s3;s5;s6;s13;s15;s7s17;d2;s5;s4s19;s7;s6s18s23;d4;d5;d6;d7;s3s20;s16;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s22;s23;/rC:;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-.4552,-6.2822,0;-1.6783,-2.8904,0;.9576,-3.1193,0;5.3321,-5.2441,0;5.0585,-4.2822,0;4.64,-5.966,0;4.0829,-4.0398,0;3.6645,-5.7236,0;3.381,-4.7593,0;-1.2577,1.2604,0;-.5586,-5.2876,0;-2.488,-3.4773,0;2.3541,-3.3422,0;-.6619,-4.2929,0;1.7673,-2.5325,0;1.3133,.9518,0;.4578,-6.6901,0;1.1805,-1.7228,0;.0445,-2.7115,0;-.7652,-3.2983,0;2.583,-.7064,0;-1.265,-6.869,0;-1.7816,-1.8958,0;1.0609,-4.114,0;.5008,1.5426,0;-3.2977,-4.0641,0;-.2944,-.4041,0;5.6266,-5.6481,0;5.7815,-5.025,0;5.5558,-4.2306,0;5.0934,-3.7835,0;4.4374,-6.4232,0;5.0553,-6.2445,0;4.2869,-3.5833,0;3.6693,-3.7589,0;3.1675,-5.7782,0;3.631,-6.2225,0;2.9322,-4.9797,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-1.0559,-5.3392,0;-.0612,-5.2359,0;-2.1946,-3.8821,0;-2.7814,-3.0724,0;2.759,-3.0488,0;1.9492,-3.6356,0;-.1646,-4.2413,0;-1.1592,-4.3446,0;2.1721,-2.2391,0;.8627,-6.3967,0;.5095,-7.1874,0;.6831,-1.7744,0;-.0072,-2.2142,0;
Duplicates	CHEMBL5186059
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186059.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186059.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186059.sdf