CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110643_t1 (11514)

Formula C₁₈H₂₂ClN₆O₇S₂

MW 533.98

InChIKey CAZMTCQMIPJYQG-HCLAYQMJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 13

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.57

logP 1.2997

PSA 221.54

MR 132.563

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.18601

PM7_Total_Energy_ev -6310.62462

PM7_Electronic_Energy_ev -54477.1365

PM7_Dipole_Debye 13.78395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.444

PM7_LUMO_Energy_ev 1.4

PM7_COSMO_Area_square_ang 474.7

PM7_COSMO_Volue_cubic_ang 563.24

PM7_Electron_Affinity_ev -1.4

PM7_Ionization_Energy_ev 5.444

PM7_Energy_Gap_ev 6.844

PM7_Global_Hardness_ev 3.422

PM7_Global_Softness_ev 0.29222676797194624

PM7_Chemical_Potential_ev -2.022

PM7_Electronigativity_ev 2.022

PM7_Back_Donation_Energy_ev -0.8555

PM7_Electrophilicity_ev 0.5973822326125073

OPENEYE_Name (2~{R},3~{R},6~{E},8~{S})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-chloroethoxyimino)acetyl]imino-2-butylsulfonyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate

SMILES c1c(nc(s1)N)C(=NOCCCl)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)CCCC)C(=O)[O-]

Canonical_SMILES CCCCS(=O)(=O)[C@@H]1CN2N([C@@H]1C(=O)O)C(=O)/C(=N/C(=O)/C(=N/OCCCl)/c1csc(n1)N)/C2

InChI 1/C18H23ClN6O7S2/c1-2-3-6-34(30,31)12-8-24-7-10(16(27)25(24)14(12)17(28)29)21-15(26)13(23-32-5-4-19)11-9-33-18(20)22-11/h9,12,14H,2-8H2,1H3,(H2,20,22)(H,28,29)/p-1/fC18H22ClN6O7S2/h20H2/q-1

InChI_3D 1S/C18H23ClN6O7S2/c1-2-3-6-34(30,31)12-8-24-7-10(16(27)25(24)14(12)17(28)29)21-15(26)13(23-32-5-4-19)11-9-33-18(20)22-11/h9,12,14H,2-8H2,1H3,(H2,20,22)(H,28,29)/b21-10+,23-13+/t12-,14+/m1/s1

AuxInfo 1/1/N:13,14,15,18,16,17,11,10,1,12,2,5,7,4,9,6,8,3,34,23,24,19,20,22,21,27,25,26,30,28,29,31,32,33/E:(28,29)(30,31)/F:m/E:m/CRV:34.6/rA:56cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;;s6s11;;s13;s14;;s15;s16;s2d3;w7;s4s6;s10s11s21;s3;s9w12;d6;d8;d9;;;s8;s16s20;s1s3;s5s17d28d29;s18;s1;s4;s5;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;/rC:-7.0597,1.8986,0;-6.0664,1.7828,0;-6.388,3.3724,0;-.5952,-.8105,0;;-2.5043,-.7942,0;-5.5752,.9118,0;-1.3151,-2.4056,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;2.8805,3.9071,0;3.5459,3.1606,0;2.7994,2.4952,0;-6.1013,-1.6811,0;2.0529,1.8298,0;-6.61,-2.5421,0;-5.6511,2.694,0;-6.0838,.0508,0;-1.5501,-.4949,0;-1.54,.5051,0;-6.2735,4.3658,0;-4.0839,.0307,0;-2.8229,-1.7421,0;-2.3101,-2.5051,0;-4.0665,1.7626,0;1.9718,.4179,0;.641,1.9109,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-7.2625,2.8781,0;1.3064,1.1644,0;-7.1187,-3.403,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3699,-.3364,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;3.2537,4.2398,0;2.5072,3.5744,0;2.5478,4.2803,0;3.9191,3.4933,0;3.8785,2.7874,0;2.4667,2.8685,0;3.1321,2.122,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;1.7202,2.2031,0;2.3856,1.4566,0;-7.0405,-2.2877,0;-6.1795,-2.7964,0;-6.675,4.6638,0;-5.8147,4.5646,0;

Duplicates CHEMBL110643_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110643_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110643_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110643_t1.sdf

Formula	C₁₈H₂₂ClN₆O₇S₂
MW	533.98
InChIKey	CAZMTCQMIPJYQG-HCLAYQMJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	13
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.57
logP	1.2997
PSA	221.54
MR	132.563
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.18601
PM7_Total_Energy_ev	-6310.62462
PM7_Electronic_Energy_ev	-54477.1365
PM7_Dipole_Debye	13.78395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.444
PM7_LUMO_Energy_ev	1.4
PM7_COSMO_Area_square_ang	474.7
PM7_COSMO_Volue_cubic_ang	563.24
PM7_Electron_Affinity_ev	-1.4
PM7_Ionization_Energy_ev	5.444
PM7_Energy_Gap_ev	6.844
PM7_Global_Hardness_ev	3.422
PM7_Global_Softness_ev	0.29222676797194624
PM7_Chemical_Potential_ev	-2.022
PM7_Electronigativity_ev	2.022
PM7_Back_Donation_Energy_ev	-0.8555
PM7_Electrophilicity_ev	0.5973822326125073
OPENEYE_Name	(2~{R},3~{R},6~{E},8~{S})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-(2-chloroethoxyimino)acetyl]imino-2-butylsulfonyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	c1c(nc(s1)N)C(=NOCCCl)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)CCCC)C(=O)[O-]
Canonical_SMILES	CCCCS(=O)(=O)[C@@H]1CN2N([C@@H]1C(=O)O)C(=O)/C(=N/C(=O)/C(=N/OCCCl)/c1csc(n1)N)/C2
InChI	1/C18H23ClN6O7S2/c1-2-3-6-34(30,31)12-8-24-7-10(16(27)25(24)14(12)17(28)29)21-15(26)13(23-32-5-4-19)11-9-33-18(20)22-11/h9,12,14H,2-8H2,1H3,(H2,20,22)(H,28,29)/p-1/fC18H22ClN6O7S2/h20H2/q-1
InChI_3D	1S/C18H23ClN6O7S2/c1-2-3-6-34(30,31)12-8-24-7-10(16(27)25(24)14(12)17(28)29)21-15(26)13(23-32-5-4-19)11-9-33-18(20)22-11/h9,12,14H,2-8H2,1H3,(H2,20,22)(H,28,29)/b21-10+,23-13+/t12-,14+/m1/s1
AuxInfo	1/1/N:13,14,15,18,16,17,11,10,1,12,2,5,7,4,9,6,8,3,34,23,24,19,20,22,21,27,25,26,30,28,29,31,32,33/E:(28,29)(30,31)/F:m/E:m/CRV:34.6/rA:56cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s2;s4;s7;s5;;s6s11;;s13;s14;;s15;s16;s2d3;w7;s4s6;s10s11s21;s3;s9w12;d6;d8;d9;;;s8;s16s20;s1s3;s5s17d28d29;s18;s1;s4;s5;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;/rC:-7.0597,1.8986,0;-6.0664,1.7828,0;-6.388,3.3724,0;-.5952,-.8105,0;;-2.5043,-.7942,0;-5.5752,.9118,0;-1.3151,-2.4056,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;2.8805,3.9071,0;3.5459,3.1606,0;2.7994,2.4952,0;-6.1013,-1.6811,0;2.0529,1.8298,0;-6.61,-2.5421,0;-5.6511,2.694,0;-6.0838,.0508,0;-1.5501,-.4949,0;-1.54,.5051,0;-6.2735,4.3658,0;-4.0839,.0307,0;-2.8229,-1.7421,0;-2.3101,-2.5051,0;-4.0665,1.7626,0;1.9718,.4179,0;.641,1.9109,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-7.2625,2.8781,0;1.3064,1.1644,0;-7.1187,-3.403,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3699,-.3364,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;3.2537,4.2398,0;2.5072,3.5744,0;2.5478,4.2803,0;3.9191,3.4933,0;3.8785,2.7874,0;2.4667,2.8685,0;3.1321,2.122,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;1.7202,2.2031,0;2.3856,1.4566,0;-7.0405,-2.2877,0;-6.1795,-2.7964,0;-6.675,4.6638,0;-5.8147,4.5646,0;
Duplicates	CHEMBL110643_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110643_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110643_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110643_t1.sdf