CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109943_t1 (10723)

Formula C₁₇H₁₈N₇O₅S

MW 432.43

InChIKey RZMMPSJEZNVYJG-MIEZDDBSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.64

logP 0.33648

PSA 202.81

MR 113.745

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.6928

PM7_Total_Energy_ev -5285.50996

PM7_Electronic_Energy_ev -42488.84099

PM7_Dipole_Debye 16.67511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.56

PM7_LUMO_Energy_ev 1.431

PM7_COSMO_Area_square_ang 416.91

PM7_COSMO_Volue_cubic_ang 476.48

PM7_Electron_Affinity_ev -1.431

PM7_Ionization_Energy_ev 5.56

PM7_Energy_Gap_ev 6.991

PM7_Global_Hardness_ev 3.4955

PM7_Global_Softness_ev 0.286082105564297

PM7_Chemical_Potential_ev -2.0645

PM7_Electronigativity_ev 2.0645

PM7_Back_Donation_Energy_ev -0.873875

PM7_Electrophilicity_ev 0.6096638892862252

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

SMILES C(#N)C1C(N2C(=O)C(=NC(=O)C(=NOCCCC)c3csc(n3)N)CN2C1)C(=O)[O-]

Canonical_SMILES CCCCO/N=C(c1csc(n1)N)/C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](C2)C#N)C(=O)O

InChI 1/C17H19N7O5S/c1-2-3-4-29-22-12(11-8-30-17(19)21-11)14(25)20-10-7-23-6-9(5-18)13(16(27)28)24(23)15(10)26/h8-9,13H,2-4,6-7H2,1H3,(H2,19,21)(H,27,28)/p-1/fC17H18N7O5S/h19H2/q-1

InChI_3D 1S/C17H19N7O5S/c1-2-3-4-29-22-12(11-8-30-17(19)21-11)14(25)20-10-7-23-6-9(5-18)13(16(27)28)24(23)15(10)26/h8-9,13H,2-4,6-7H2,1H3,(H2,19,21)(H,27,28)/b20-10+,22-12+/t9-,13+/m1/s1

AuxInfo 1/1/N:14,15,16,17,1,11,12,2,5,13,3,8,6,10,7,9,4,18,23,24,19,20,22,21,27,25,26,28,29,30/E:(27,28)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNNNNNNOOOO-OSHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s5;;s3;s6;s8;s5;;s7s12;;s14;s15;s16;t1;s3d4;w8;s6s7;s11s12s21;s4;s10w13;d7;d9;d10;s9;s17s20;s2s4;s2;s5;s6;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s23;s23;/rC:1.3064,1.1644,0;-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;.9159,-1.6932,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-7.6274,-4.264,0;-7.1187,-3.403,0;-6.61,-2.5421,0;-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;.9108,-2.6932,0;-4.0665,1.7626,0;1.7844,-1.1976,0;-5.5926,-.8202,0;-7.2625,2.8781,0;-7.3974,1.5299,0;.3699,-.3364,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-8.0579,-4.0096,0;-7.1969,-4.5183,0;-7.8817,-4.6945,0;-6.6882,-3.6574,0;-7.5492,-3.1487,0;-6.1795,-2.7964,0;-7.0405,-2.2877,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;-6.675,4.6638,0;-5.8147,4.5646,0;

Duplicates CHEMBL109943_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109943_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109943_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109943_t1.sdf

Formula	C₁₇H₁₈N₇O₅S
MW	432.43
InChIKey	RZMMPSJEZNVYJG-MIEZDDBSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.64
logP	0.33648
PSA	202.81
MR	113.745
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.6928
PM7_Total_Energy_ev	-5285.50996
PM7_Electronic_Energy_ev	-42488.84099
PM7_Dipole_Debye	16.67511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.56
PM7_LUMO_Energy_ev	1.431
PM7_COSMO_Area_square_ang	416.91
PM7_COSMO_Volue_cubic_ang	476.48
PM7_Electron_Affinity_ev	-1.431
PM7_Ionization_Energy_ev	5.56
PM7_Energy_Gap_ev	6.991
PM7_Global_Hardness_ev	3.4955
PM7_Global_Softness_ev	0.286082105564297
PM7_Chemical_Potential_ev	-2.0645
PM7_Electronigativity_ev	2.0645
PM7_Back_Donation_Energy_ev	-0.873875
PM7_Electrophilicity_ev	0.6096638892862252
OPENEYE_Name	(2~{R},3~{S},6~{E},8~{R})-6-[(2~{E})-2-(2-aminothiazol-4-yl)-2-butoxyimino-acetyl]imino-2-cyano-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-3-carboxylate
SMILES	C(#N)C1C(N2C(=O)C(=NC(=O)C(=NOCCCC)c3csc(n3)N)CN2C1)C(=O)[O-]
Canonical_SMILES	CCCCO/N=C(c1csc(n1)N)/C(=O)/N=C/1CN2N(C1=O)[C@@H]([C@@H](C2)C#N)C(=O)O
InChI	1/C17H19N7O5S/c1-2-3-4-29-22-12(11-8-30-17(19)21-11)14(25)20-10-7-23-6-9(5-18)13(16(27)28)24(23)15(10)26/h8-9,13H,2-4,6-7H2,1H3,(H2,19,21)(H,27,28)/p-1/fC17H18N7O5S/h19H2/q-1
InChI_3D	1S/C17H19N7O5S/c1-2-3-4-29-22-12(11-8-30-17(19)21-11)14(25)20-10-7-23-6-9(5-18)13(16(27)28)24(23)15(10)26/h8-9,13H,2-4,6-7H2,1H3,(H2,19,21)(H,27,28)/b20-10+,22-12+/t9-,13+/m1/s1
AuxInfo	1/1/N:14,15,16,17,1,11,12,2,5,13,3,8,6,10,7,9,4,18,23,24,19,20,22,21,27,25,26,28,29,30/E:(27,28)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNNNNNNOOOO-OSHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;s5;;s3;s6;s8;s5;;s7s12;;s14;s15;s16;t1;s3d4;w8;s6s7;s11s12s21;s4;s10w13;d7;d9;d10;s9;s17s20;s2s4;s2;s5;s6;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s23;s23;/rC:1.3064,1.1644,0;-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;.9159,-1.6932,0;-4.5752,.9017,0;-.5871,.8166,0;-2.4879,.8237,0;-3.084,.0206,0;-7.6274,-4.264,0;-7.1187,-3.403,0;-6.61,-2.5421,0;-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;.9108,-2.6932,0;-4.0665,1.7626,0;1.7844,-1.1976,0;-5.5926,-.8202,0;-7.2625,2.8781,0;-7.3974,1.5299,0;.3699,-.3364,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-8.0579,-4.0096,0;-7.1969,-4.5183,0;-7.8817,-4.6945,0;-6.6882,-3.6574,0;-7.5492,-3.1487,0;-6.1795,-2.7964,0;-7.0405,-2.2877,0;-6.5318,-1.4268,0;-5.6708,-1.9355,0;-6.675,4.6638,0;-5.8147,4.5646,0;
Duplicates	CHEMBL109943_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109943_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109943_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109943_t1.sdf