CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110951_t1 (11859)

Formula C₁₈H₁₉N₆O₇S₂

MW 495.5

InChIKey UZGMPRCWGGWEHB-YNHCEFPNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 11

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 1

XLogP3 0

XLogP 0.12

logP 0.6328

PSA 221.54

MR 126.819

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.58473

PM7_Total_Energy_ev -6001.41104

PM7_Electronic_Energy_ev -50692.75175

PM7_Dipole_Debye 11.66542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.445

PM7_LUMO_Energy_ev 1.433

PM7_COSMO_Area_square_ang 451.39

PM7_COSMO_Volue_cubic_ang 529.91

PM7_Electron_Affinity_ev -1.433

PM7_Ionization_Energy_ev 5.445

PM7_Energy_Gap_ev 6.878

PM7_Global_Hardness_ev 3.439

PM7_Global_Softness_ev 0.2907822041291073

PM7_Chemical_Potential_ev -2.006

PM7_Electronigativity_ev 2.006

PM7_Back_Donation_Energy_ev -0.85975

PM7_Electrophilicity_ev 0.5850590287874382

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

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

Canonical_SMILES C=CCO/N=C(c1csc(n1)N)/C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](C2)S(=O)(=O)CC=C)C(=O)O

InChI 1/C18H20N6O7S2/c1-3-5-31-22-13(11-9-32-18(19)21-11)15(25)20-10-7-23-8-12(33(29,30)6-4-2)14(17(27)28)24(23)16(10)26/h3-4,9,12,14H,1-2,5-8H2,(H2,19,21)(H,27,28)/p-1/fC18H19N6O7S2/h19H2/q-1

InChI_3D 1S/C18H20N6O7S2/c1-3-5-31-22-13(11-9-32-18(19)21-11)15(25)20-10-7-23-8-12(33(29,30)6-4-2)14(17(27)28)24(23)16(10)26/h3-4,9,12,14H,1-2,5-8H2,(H2,19,21)(H,27,28)/b20-10+,22-13+/t12-,14+/m1/s1

AuxInfo 1/1/N:7,8,9,10,17,18,15,14,1,16,2,5,11,4,13,6,12,3,23,24,19,20,22,21,27,25,26,30,28,29,31,32,33/E:(27,28)(29,30)/F:m/E:m/CRV:33.6/rA:52cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;;d7;d8;s2;s4;s11;s5;;s6s15;s9;s10;s2d3;w11;s4s6;s14s15s21;s3;s13w16;d6;d12;d13;;;s12;s17s20;s1s3;s5s18d28d29;s1;s4;s5;s7;s7;s8;s8;s9;s10;s14;s14;s15;s15;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;-7.6099,-2.532,0;3.7489,2.1814,0;-6.61,-2.5421,0;2.7994,2.4952,0;-5.5752,.9118,0;-1.3151,-2.4056,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-6.1013,-1.6811,0;2.0529,1.8298,0;-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;.641,1.9109,0;1.9718,.4179,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-7.2625,2.8781,0;1.3064,1.1644,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3699,-.3364,0;-7.8643,-2.9625,0;-7.8556,-2.0965,0;4.1221,2.5141,0;3.8503,1.6918,0;-6.3644,-2.9776,0;2.6979,2.9848,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;2.3856,1.4566,0;1.7202,2.2031,0;-6.675,4.6638,0;-5.8147,4.5646,0;

Duplicates CHEMBL110951_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110951_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110951_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110951_t1.sdf

Formula	C₁₈H₁₉N₆O₇S₂
MW	495.5
InChIKey	UZGMPRCWGGWEHB-YNHCEFPNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	11
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	1
XLogP3	0
XLogP	0.12
logP	0.6328
PSA	221.54
MR	126.819
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.58473
PM7_Total_Energy_ev	-6001.41104
PM7_Electronic_Energy_ev	-50692.75175
PM7_Dipole_Debye	11.66542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.445
PM7_LUMO_Energy_ev	1.433
PM7_COSMO_Area_square_ang	451.39
PM7_COSMO_Volue_cubic_ang	529.91
PM7_Electron_Affinity_ev	-1.433
PM7_Ionization_Energy_ev	5.445
PM7_Energy_Gap_ev	6.878
PM7_Global_Hardness_ev	3.439
PM7_Global_Softness_ev	0.2907822041291073
PM7_Chemical_Potential_ev	-2.006
PM7_Electronigativity_ev	2.006
PM7_Back_Donation_Energy_ev	-0.85975
PM7_Electrophilicity_ev	0.5850590287874382
OPENEYE_Name	(2~{R},3~{R},6~{E},8~{S})-6-[(2~{E})-2-allyloxyimino-2-(2-aminothiazol-4-yl)acetyl]imino-2-allylsulfonyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	c1c(nc(s1)N)C(=NOCC=C)C(=O)N=C2C(=O)N3C(C(CN3C2)S(=O)(=O)CC=C)C(=O)[O-]
Canonical_SMILES	C=CCO/N=C(c1csc(n1)N)/C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](C2)S(=O)(=O)CC=C)C(=O)O
InChI	1/C18H20N6O7S2/c1-3-5-31-22-13(11-9-32-18(19)21-11)15(25)20-10-7-23-8-12(33(29,30)6-4-2)14(17(27)28)24(23)16(10)26/h3-4,9,12,14H,1-2,5-8H2,(H2,19,21)(H,27,28)/p-1/fC18H19N6O7S2/h19H2/q-1
InChI_3D	1S/C18H20N6O7S2/c1-3-5-31-22-13(11-9-32-18(19)21-11)15(25)20-10-7-23-8-12(33(29,30)6-4-2)14(17(27)28)24(23)16(10)26/h3-4,9,12,14H,1-2,5-8H2,(H2,19,21)(H,27,28)/b20-10+,22-13+/t12-,14+/m1/s1
AuxInfo	1/1/N:7,8,9,10,17,18,15,14,1,16,2,5,11,4,13,6,12,3,23,24,19,20,22,21,27,25,26,30,28,29,31,32,33/E:(27,28)(29,30)/F:m/E:m/CRV:33.6/rA:52cCCCCCCCCCCCCCCCCCCNNNNNNOOOOOO-OSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;;d7;d8;s2;s4;s11;s5;;s6s15;s9;s10;s2d3;w11;s4s6;s14s15s21;s3;s13w16;d6;d12;d13;;;s12;s17s20;s1s3;s5s18d28d29;s1;s4;s5;s7;s7;s8;s8;s9;s10;s14;s14;s15;s15;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;-7.6099,-2.532,0;3.7489,2.1814,0;-6.61,-2.5421,0;2.7994,2.4952,0;-5.5752,.9118,0;-1.3151,-2.4056,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-6.1013,-1.6811,0;2.0529,1.8298,0;-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;.641,1.9109,0;1.9718,.4179,0;-.7314,-3.2176,0;-5.5926,-.8202,0;-7.2625,2.8781,0;1.3064,1.1644,0;-7.3974,1.5299,0;-.1635,-1.0627,0;.3699,-.3364,0;-7.8643,-2.9625,0;-7.8556,-2.0965,0;4.1221,2.5141,0;3.8503,1.6918,0;-6.3644,-2.9776,0;2.6979,2.9848,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;2.3856,1.4566,0;1.7202,2.2031,0;-6.675,4.6638,0;-5.8147,4.5646,0;
Duplicates	CHEMBL110951_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110951_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110951_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110951_t1.sdf