CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3507_t1 (1329)

Formula C₂₂H₁₉N₄O₈S₂

MW 531.53

InChIKey ZJXVIVNUFKLEQE-JGTGFESHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.81

logP 1.3732

PSA 222.06

MR 132.445

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.95546

PM7_Total_Energy_ev -6417.29541

PM7_Electronic_Energy_ev -56780.68956

PM7_Dipole_Debye 35.80915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.904

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 448.35

PM7_COSMO_Volue_cubic_ang 563.79

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 5.904

PM7_Energy_Gap_ev 4.862

PM7_Global_Hardness_ev 2.431

PM7_Global_Softness_ev 0.41135335252982314

PM7_Chemical_Potential_ev -3.473

PM7_Electronigativity_ev 3.473

PM7_Back_Donation_Energy_ev -0.60775

PM7_Electrophilicity_ev 2.4808163307280955

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2~{R})-2-phenyl-2-sulfonato-acetyl]imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1ccc(cc1)C(C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])C[n+]4ccc(cc4)C(=O)N)S(=O)(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=N/C(=O)[C@H](S(=O)(=O)O)c1ccccc1)C[n+]1ccc(cc1)C(=O)N

InChI 1/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,14,16-17,21H,10-11H2,(H3-,23,27,30,31,32,33,34)/p-1/fC22H19N4O8S2/h23H2/q-1

InChI_3D 1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,14,16-17,21H,10-11H2,(H3-,23,27,30,31,32,33,34)/p+1/b24-15-/t14-,16+,17-,21-/m1/s1

AuxInfo 1/2/N:1,2,3,4,5,6,7,8,9,21,18,11,10,13,19,12,22,15,17,14,20,16,25,26,23,24,29,31,28,27,30,32,33,34,35,36/E:(2,3)(4,5)(6,7)(8,9)(30,31)(32,33,34)/F:m/E:m/CRV:25+1,34-1,36.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOO-OOOO-SSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;;s12;;s10;s12;;s13;s14;s19;s13;s11s17;s8d9s21;s12s14s20;s15;s17w19;d16;d14;d15;s16;d17;;;;s18s20;s22d32d33s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s13;s18;s18;s20;s21;s21;s22;s25;s25;/rC:-2.464,4.8202,0;-2.2024,3.855,0;-3.4292,5.0818,0;-2.9132,3.1442,0;-4.14,4.371,0;4.3487,-.1186,0;4.0492,1.5903,0;3.3585,-.2921,0;3.0591,1.4168,0;4.6889,.8217,0;-3.8856,3.3986,0;-.8716,-.4998,0;;-2.7429,.0003,0;5.6739,.9943,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;1.7237,.3021,0;-5.123,2.1612,0;2.7087,.4747,0;-1.7375,.0003,0;6.0169,1.9337,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;6.3159,.2276,0;-1.1742,-2.2052,0;-4.6748,.4882,0;-5.123,.747,0;-6.5373,2.1612,0;-6.5373,.747,0;-.8713,1.5112,0;-5.8301,1.4541,0;-2.1105,5.1738,0;-1.7193,3.7263,0;-3.5579,5.565,0;-2.7824,2.6616,0;-4.6226,4.5019,0;4.6702,-.5015,0;4.2214,2.0597,0;3.1884,-.7623,0;2.7392,1.8011,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;1.6374,.7946,0;1.81,-.1904,0;-5.4766,2.5147,0;5.6959,2.317,0;6.5094,2.02,0;

Duplicates ChEBI3507_t1;ChEBI31380_m2_t1;ChEBI94753_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3507_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3507_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3507_t1.sdf

Formula	C₂₂H₁₉N₄O₈S₂
MW	531.53
InChIKey	ZJXVIVNUFKLEQE-JGTGFESHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.81
logP	1.3732
PSA	222.06
MR	132.445
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.95546
PM7_Total_Energy_ev	-6417.29541
PM7_Electronic_Energy_ev	-56780.68956
PM7_Dipole_Debye	35.80915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.904
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	448.35
PM7_COSMO_Volue_cubic_ang	563.79
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	5.904
PM7_Energy_Gap_ev	4.862
PM7_Global_Hardness_ev	2.431
PM7_Global_Softness_ev	0.41135335252982314
PM7_Chemical_Potential_ev	-3.473
PM7_Electronigativity_ev	3.473
PM7_Back_Donation_Energy_ev	-0.60775
PM7_Electrophilicity_ev	2.4808163307280955
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2~{R})-2-phenyl-2-sulfonato-acetyl]imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1ccc(cc1)C(C(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])C[n+]4ccc(cc4)C(=O)N)S(=O)(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1[C@@H](CS[C@H]2N1C(=O)/C/2=N/C(=O)[C@H](S(=O)(=O)O)c1ccccc1)C[n+]1ccc(cc1)C(=O)N
InChI	1/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,14,16-17,21H,10-11H2,(H3-,23,27,30,31,32,33,34)/p-1/fC22H19N4O8S2/h23H2/q-1
InChI_3D	1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,14,16-17,21H,10-11H2,(H3-,23,27,30,31,32,33,34)/p+1/b24-15-/t14-,16+,17-,21-/m1/s1
AuxInfo	1/2/N:1,2,3,4,5,6,7,8,9,21,18,11,10,13,19,12,22,15,17,14,20,16,25,26,23,24,29,31,28,27,30,32,33,34,35,36/E:(2,3)(4,5)(6,7)(8,9)(30,31)(32,33,34)/F:m/E:m/CRV:25+1,34-1,36.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOO-OOOO-SSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;;s12;;s10;s12;;s13;s14;s19;s13;s11s17;s8d9s21;s12s14s20;s15;s17w19;d16;d14;d15;s16;d17;;;;s18s20;s22d32d33s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s13;s18;s18;s20;s21;s21;s22;s25;s25;/rC:-2.464,4.8202,0;-2.2024,3.855,0;-3.4292,5.0818,0;-2.9132,3.1442,0;-4.14,4.371,0;4.3487,-.1186,0;4.0492,1.5903,0;3.3585,-.2921,0;3.0591,1.4168,0;4.6889,.8217,0;-3.8856,3.3986,0;-.8716,-.4998,0;;-2.7429,.0003,0;5.6739,.9943,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;1.7237,.3021,0;-5.123,2.1612,0;2.7087,.4747,0;-1.7375,.0003,0;6.0169,1.9337,0;-3.45,1.7129,0;-2.4998,-1.0904,0;-3.45,-.7068,0;6.3159,.2276,0;-1.1742,-2.2052,0;-4.6748,.4882,0;-5.123,.747,0;-6.5373,2.1612,0;-6.5373,.747,0;-.8713,1.5112,0;-5.8301,1.4541,0;-2.1105,5.1738,0;-1.7193,3.7263,0;-3.5579,5.565,0;-2.7824,2.6616,0;-4.6226,4.5019,0;4.6702,-.5015,0;4.2214,2.0597,0;3.1884,-.7623,0;2.7392,1.8011,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;1.6374,.7946,0;1.81,-.1904,0;-5.4766,2.5147,0;5.6959,2.317,0;6.5094,2.02,0;
Duplicates	ChEBI3507_t1;ChEBI31380_m2_t1;ChEBI94753_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3507_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3507_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3507_t1.sdf