CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3503_t1 (1321)

Formula C₂₂H₂₂N₆O₅S₂

MW 514.57

InChIKey BXBKMZHZGKSQLR-TWSYTRIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.7

logP 1.0234

PSA 204.96

MR 136.092

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.12959

PM7_Total_Energy_ev -5940.07876

PM7_Electronic_Energy_ev -53867.4035

PM7_Dipole_Debye 17.89691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.335

PM7_LUMO_Energy_ev -1.977

PM7_COSMO_Area_square_ang 462.99

PM7_COSMO_Volue_cubic_ang 562.8

PM7_Electron_Affinity_ev 1.977

PM7_Ionization_Energy_ev 8.335

PM7_Energy_Gap_ev 6.358

PM7_Global_Hardness_ev 3.179

PM7_Global_Softness_ev 0.31456432840515886

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -0.79475

PM7_Electrophilicity_ev 4.181241899968543

OPENEYE_Name (2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-(6,7-dihydro-5~{H}-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1cc2c([n+](c1)CC3C(N4C(=O)C(=NC(=O)C(=NOC)c5csc(n5)N)C4SC3)C(=O)[O-])CCC2

Canonical_SMILES CO/N=C(C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)C[n+]1cccc2c1CCC2)/c1csc(n1)N

InChI 1/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,12,17,20H,2,4,6,8-9H2,1H3,(H2-,23,24,31,32)/f/h23H2

InChI_3D 1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,12,17,20H,2,4,6,8-9H2,1H3,(H2-,23,24,31,32)/p+1/b25-16-,26-15-/t12-,17+,20-/m1/s1

AuxInfo 1/2/N:21,18,1,15,2,16,3,22,17,4,5,10,6,7,12,19,9,14,11,20,13,8,27,23,28,24,25,26,32,30,29,31,33,35,34/E:(31,32)/F:m/E:m/CRV:27+1,32-1/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOO-OOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;;;s9;;s6;s9;s12;s5;s7;s10;s15s16;s11;s19;;s10;s6d8;w12;d3s7s22;s9s11s20;s8;s14w19;d13;d11;s13;d14;s21s24;s4s8;s17s20;s1;s2;s3;s4;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s21;s21;s22;s22;s27;s27;/rC:-3.2854,-.4841,0;-2.4219,-.9884,0;-3.2803,.5214,0;2.71,4.8566,0;-1.5493,-.492,0;2.5204,5.8384,0;-1.5428,.5127,0;4.1296,5.6362,0;-2.743,3.9686,0;-2.4046,3.0226,0;-1.921,5.7225,0;1.6152,6.2634,0;-3.383,4.737,0;.7946,5.6919,0;-.596,-.8089,0;-.5853,.8166,0;-1.4148,2.8453,0;;-.9313,5.5454,0;-1.1084,4.5556,0;.5408,8.6812,0;-2.4082,2.0226,0;3.3981,6.3205,0;1.5306,7.2598,0;-2.4118,1.0226,0;-2.0982,4.7329,0;5.1117,5.8245,0;-.1106,6.1169,0;-3.0375,5.6754,0;-2.4925,6.5432,0;-4.3684,4.5669,0;.8792,4.6955,0;.6254,7.6847,0;3.7019,4.7274,0;-.7635,3.614,0;-3.7197,-.7319,0;-2.4247,-1.4884,0;-3.7127,.7725,0;2.3675,4.4923,0;-3.1772,3.7206,0;-2.8974,2.938,0;-.1647,-1.0618,0;-.8024,-1.2643,0;-.7856,1.2747,0;-.1507,1.0638,0;-.9828,2.5936,0;-1.5874,2.3761,0;.3737,.3321,0;.3694,-.337,0;-.6103,4.5991,0;.0426,8.6389,0;1.039,8.7235,0;.4985,9.1794,0;-1.9082,2.0208,0;-2.9082,2.0244,0;5.4388,5.4463,0;5.2757,6.2969,0;

Duplicates ChEBI3503_t1;ChEBI31378_m2_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3503_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3503_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3503_t1.sdf

Formula	C₂₂H₂₂N₆O₅S₂
MW	514.57
InChIKey	BXBKMZHZGKSQLR-TWSYTRIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.7
logP	1.0234
PSA	204.96
MR	136.092
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.12959
PM7_Total_Energy_ev	-5940.07876
PM7_Electronic_Energy_ev	-53867.4035
PM7_Dipole_Debye	17.89691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.335
PM7_LUMO_Energy_ev	-1.977
PM7_COSMO_Area_square_ang	462.99
PM7_COSMO_Volue_cubic_ang	562.8
PM7_Electron_Affinity_ev	1.977
PM7_Ionization_Energy_ev	8.335
PM7_Energy_Gap_ev	6.358
PM7_Global_Hardness_ev	3.179
PM7_Global_Softness_ev	0.31456432840515886
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-0.79475
PM7_Electrophilicity_ev	4.181241899968543
OPENEYE_Name	(2~{S},3~{S},6~{R},7~{Z})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]imino-3-(6,7-dihydro-5~{H}-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1cc2c([n+](c1)CC3C(N4C(=O)C(=NC(=O)C(=NOC)c5csc(n5)N)C4SC3)C(=O)[O-])CCC2
Canonical_SMILES	CO/N=C(C(=O)/N=C1/C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)C[n+]1cccc2c1CCC2)/c1csc(n1)N
InChI	1/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,12,17,20H,2,4,6,8-9H2,1H3,(H2-,23,24,31,32)/f/h23H2
InChI_3D	1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,12,17,20H,2,4,6,8-9H2,1H3,(H2-,23,24,31,32)/p+1/b25-16-,26-15-/t12-,17+,20-/m1/s1
AuxInfo	1/2/N:21,18,1,15,2,16,3,22,17,4,5,10,6,7,12,19,9,14,11,20,13,8,27,23,28,24,25,26,32,30,29,31,33,35,34/E:(31,32)/F:m/E:m/CRV:27+1,32-1/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOO-OOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;;;s9;;s6;s9;s12;s5;s7;s10;s15s16;s11;s19;;s10;s6d8;w12;d3s7s22;s9s11s20;s8;s14w19;d13;d11;s13;d14;s21s24;s4s8;s17s20;s1;s2;s3;s4;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s21;s21;s22;s22;s27;s27;/rC:-3.2854,-.4841,0;-2.4219,-.9884,0;-3.2803,.5214,0;2.71,4.8566,0;-1.5493,-.492,0;2.5204,5.8384,0;-1.5428,.5127,0;4.1296,5.6362,0;-2.743,3.9686,0;-2.4046,3.0226,0;-1.921,5.7225,0;1.6152,6.2634,0;-3.383,4.737,0;.7946,5.6919,0;-.596,-.8089,0;-.5853,.8166,0;-1.4148,2.8453,0;;-.9313,5.5454,0;-1.1084,4.5556,0;.5408,8.6812,0;-2.4082,2.0226,0;3.3981,6.3205,0;1.5306,7.2598,0;-2.4118,1.0226,0;-2.0982,4.7329,0;5.1117,5.8245,0;-.1106,6.1169,0;-3.0375,5.6754,0;-2.4925,6.5432,0;-4.3684,4.5669,0;.8792,4.6955,0;.6254,7.6847,0;3.7019,4.7274,0;-.7635,3.614,0;-3.7197,-.7319,0;-2.4247,-1.4884,0;-3.7127,.7725,0;2.3675,4.4923,0;-3.1772,3.7206,0;-2.8974,2.938,0;-.1647,-1.0618,0;-.8024,-1.2643,0;-.7856,1.2747,0;-.1507,1.0638,0;-.9828,2.5936,0;-1.5874,2.3761,0;.3737,.3321,0;.3694,-.337,0;-.6103,4.5991,0;.0426,8.6389,0;1.039,8.7235,0;.4985,9.1794,0;-1.9082,2.0208,0;-2.9082,2.0244,0;5.4388,5.4463,0;5.2757,6.2969,0;
Duplicates	ChEBI3503_t1;ChEBI31378_m2_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3503_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3503_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3503_t1.sdf