CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110589_s0_t0 (11448)

Formula C₂₁H₂₀N₆O₇S

MW 500.49

InChIKey XFMNHMLQSNVIFM-ZQPFSXQANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.66

logP 0.5634

PSA 204.99

MR 128.797

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.6144

PM7_Total_Energy_ev -6206.20368

PM7_Electronic_Energy_ev -52684.37302

PM7_Dipole_Debye 5.15172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 484.71

PM7_COSMO_Volue_cubic_ang 545.8

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 3.2816908918530143

OPENEYE_Name (2~{S},8~{R})-2-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-6-benzyloxycarbonyl-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

SMILES c1ccc(cc1)COC(=O)C2=C(N3C(=O)C(CN3C2)NC(=O)C(=NOC)c4csc(n4)N)C(=O)O

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)C(=O)OCc1ccccc1)C(=O)O

InChI 1/C21H20N6O7S/c1-33-25-15(14-10-35-21(22)24-14)17(28)23-13-8-26-7-12(16(19(30)31)27(26)18(13)29)20(32)34-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H2,22,24)(H,23,28)(H,30,31)/f/h23,30H,22H2

InChI_3D 1S/C21H20N6O7S/c1-33-25-15(14-10-35-21(22)24-14)17(28)23-13-8-26-7-12(16(19(30)31)27(26)18(13)29)20(32)34-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H2,22,24)(H,23,28)(H,30,31)/b25-15-/t13-/m0/s1

AuxInfo 1/1/N:20,1,2,3,4,5,17,18,21,6,7,10,19,8,13,11,16,12,15,14,9,26,27,22,23,25,24,31,28,30,32,29,34,33,35/E:(3,4)(5,6)(30,31)/F:20,1,2,3,4,5,17,18,21,6,7,10,19,8,13,11,16,12,15,14,9,26,27,22,23,25,24,31,28,32,30,29,34,33,35/E:(3,4)(5,6)/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;d10;;s8;s10;s11;s13;s10;;s12s18;;s7;s8d9;w13;s11s12;s17s18s24;s9;s16s19;d12;d14;d15;d16;s15;s14s21;s20s23;s6s9;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s26;s26;s27;s32;/rC:-5.5188,-.8105,0;-5.0126,.052,0;-5.0301,-1.6829,0;-4.0075,.0418,0;-4.025,-1.6931,0;6.5553,3.2153,0;-3.5085,-.8307,0;5.8834,2.4746,0;5.0799,3.8834,0;;.5797,-.8148,0;2.4888,-.8311,0;6.0864,1.4954,0;-.9999,.0101,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;8.1883,-.1113,0;-2.5086,-.8408,0;4.9711,2.8877,0;7.0358,1.1816,0;1.5339,-.5155,0;1.544,.4845,0;4.3401,4.5563,0;4.3904,1.1438,0;2.793,-1.7837,0;-1.4912,.8811,0;-.7191,-1.9607,0;5.5429,-.1491,0;.9227,-2.5125,0;-1.5086,-.8509,0;7.2388,.2025,0;6.0636,4.0864,0;-6.0188,-.8054,0;-5.2589,.4871,0;-5.2851,-2.1131,0;-3.7544,.4731,0;-3.7806,-2.1293,0;7.0521,3.1597,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;8.0314,-.5861,0;8.3452,.3634,0;8.6631,-.2682,0;-2.5036,-.3408,0;-2.5136,-1.3408,0;4.4465,5.0448,0;3.8638,4.4042,0;4.2889,1.6334,0;.7634,-2.9865,0;

Duplicates CHEMBL110589_s0_t0;CHEMBL264493_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110589_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110589_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110589_s0_t0.sdf

Formula	C₂₁H₂₀N₆O₇S
MW	500.49
InChIKey	XFMNHMLQSNVIFM-ZQPFSXQANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.66
logP	0.5634
PSA	204.99
MR	128.797
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.6144
PM7_Total_Energy_ev	-6206.20368
PM7_Electronic_Energy_ev	-52684.37302
PM7_Dipole_Debye	5.15172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	484.71
PM7_COSMO_Volue_cubic_ang	545.8
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	3.2816908918530143
OPENEYE_Name	(2~{S},8~{R})-2-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-6-benzyloxycarbonyl-3-oxo-2,7-dihydro-1~{H}-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILES	c1ccc(cc1)COC(=O)C2=C(N3C(=O)C(CN3C2)NC(=O)C(=NOC)c4csc(n4)N)C(=O)O
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@H]1CN2N(C1=O)C(=C(C2)C(=O)OCc1ccccc1)C(=O)O
InChI	1/C21H20N6O7S/c1-33-25-15(14-10-35-21(22)24-14)17(28)23-13-8-26-7-12(16(19(30)31)27(26)18(13)29)20(32)34-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H2,22,24)(H,23,28)(H,30,31)/f/h23,30H,22H2
InChI_3D	1S/C21H20N6O7S/c1-33-25-15(14-10-35-21(22)24-14)17(28)23-13-8-26-7-12(16(19(30)31)27(26)18(13)29)20(32)34-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H2,22,24)(H,23,28)(H,30,31)/b25-15-/t13-/m0/s1
AuxInfo	1/1/N:20,1,2,3,4,5,17,18,21,6,7,10,19,8,13,11,16,12,15,14,9,26,27,22,23,25,24,31,28,30,32,29,34,33,35/E:(3,4)(5,6)(30,31)/F:20,1,2,3,4,5,17,18,21,6,7,10,19,8,13,11,16,12,15,14,9,26,27,22,23,25,24,31,28,32,30,29,34,33,35/E:(3,4)(5,6)/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;d10;;s8;s10;s11;s13;s10;;s12s18;;s7;s8d9;w13;s11s12;s17s18s24;s9;s16s19;d12;d14;d15;d16;s15;s14s21;s20s23;s6s9;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s26;s26;s27;s32;/rC:-5.5188,-.8105,0;-5.0126,.052,0;-5.0301,-1.6829,0;-4.0075,.0418,0;-4.025,-1.6931,0;6.5553,3.2153,0;-3.5085,-.8307,0;5.8834,2.4746,0;5.0799,3.8834,0;;.5797,-.8148,0;2.4888,-.8311,0;6.0864,1.4954,0;-.9999,.0101,0;.2611,-1.7627,0;5.3399,.83,0;.5961,.8031,0;2.4969,.796,0;3.084,-.0206,0;8.1883,-.1113,0;-2.5086,-.8408,0;4.9711,2.8877,0;7.0358,1.1816,0;1.5339,-.5155,0;1.544,.4845,0;4.3401,4.5563,0;4.3904,1.1438,0;2.793,-1.7837,0;-1.4912,.8811,0;-.7191,-1.9607,0;5.5429,-.1491,0;.9227,-2.5125,0;-1.5086,-.8509,0;7.2388,.2025,0;6.0636,4.0864,0;-6.0188,-.8054,0;-5.2589,.4871,0;-5.2851,-2.1131,0;-3.7544,.4731,0;-3.7806,-2.1293,0;7.0521,3.1597,0;.1657,1.0575,0;.8041,1.2578,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4539,-.357,0;8.0314,-.5861,0;8.3452,.3634,0;8.6631,-.2682,0;-2.5036,-.3408,0;-2.5136,-1.3408,0;4.4465,5.0448,0;3.8638,4.4042,0;4.2889,1.6334,0;.7634,-2.9865,0;
Duplicates	CHEMBL110589_s0_t0;CHEMBL264493_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110589_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110589_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110589_s0_t0.sdf