CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3503_t0 (1320)

Formula C₂₂H₂₂N₆O₅S₂

MW 514.57

InChIKey DKOQGJHPHLTOJR-ARLKJREENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.9

logP 1.2008

PSA 204.63

MR 134.735

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.50202

PM7_Total_Energy_ev -5941.16647

PM7_Electronic_Energy_ev -53189.34787

PM7_Dipole_Debye 18.23381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.269

PM7_LUMO_Energy_ev -2.149

PM7_COSMO_Area_square_ang 472.13

PM7_COSMO_Volue_cubic_ang 564.43

PM7_Electron_Affinity_ev 2.149

PM7_Ionization_Energy_ev 8.269

PM7_Energy_Gap_ev 6.12

PM7_Global_Hardness_ev 3.06

PM7_Global_Softness_ev 0.32679738562091504

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -0.765

PM7_Electrophilicity_ev 4.433608006535947

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

SMILES c1cc2c([n+](c1)CC3=C(N4C(=O)C(C4SC3)NC(=O)C(=NOC)c5csc(n5)N)C(=O)[O-])CCC2

Canonical_SMILES CO/N=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=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/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/f/h25H,23H2

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/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/p+1/b26-15-/t16-,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+1,31-1/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNN+NNNO-OOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;;;d9;;s6;s9;s12;s5;s7;s10;s15s16;s11;s19;;s10;s6d8;w12;d3s7s22;s9s11s20;s8;s14s19;s13;d11;d13;d14;s21s24;s4s8;s17s20;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s27;s27;s28;/rC:-3.2854,-.4841,0;-2.4219,-.9884,0;-3.2803,.5214,0;-3.2953,10.281,0;-1.5493,-.492,0;-2.8917,9.366,0;-1.5428,.5127,0;-1.6845,10.4491,0;-3.2721,3.5293,0;-2.4046,3.0226,0;-3.7708,5.401,0;-3.3935,8.5011,0;-4.14,3.0325,0;-2.8953,7.634,0;-.596,-.8089,0;-.5853,.8166,0;-1.5327,3.5234,0;;-2.8989,5.9019,0;-2.398,5.0301,0;-5.8917,9.3723,0;-2.4082,2.0226,0;-1.8957,9.47,0;-4.3935,8.5032,0;-2.4118,1.0226,0;-3.2699,4.5293,0;-.7701,10.8539,0;-3.3971,6.769,0;-4.1436,2.0325,0;-4.7362,5.6619,0;-5.0042,3.5356,0;-1.8953,7.6319,0;-4.8917,9.3702,0;-2.5538,10.9523,0;-1.5283,4.5309,0;-3.7197,-.7319,0;-2.4247,-1.4884,0;-3.7127,.7725,0;-3.7844,10.3851,0;-.1647,-1.0618,0;-.8024,-1.2643,0;-.7856,1.2747,0;-.1507,1.0638,0;-1.04,3.6085,0;-1.363,3.0531,0;.3737,.3321,0;.3694,-.337,0;-2.4654,6.151,0;-2.0445,5.3837,0;-5.8906,9.8723,0;-5.8927,8.8723,0;-6.3917,9.3734,0;-1.9082,2.0208,0;-2.9082,2.0244,0;-.7168,11.351,0;-.3662,10.5591,0;-3.8971,6.7701,0;

Duplicates ChEBI3503_t0;ChEBI31378_m2_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3503_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3503_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3503_t0.sdf

Formula	C₂₂H₂₂N₆O₅S₂
MW	514.57
InChIKey	DKOQGJHPHLTOJR-ARLKJREENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.9
logP	1.2008
PSA	204.63
MR	134.735
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.50202
PM7_Total_Energy_ev	-5941.16647
PM7_Electronic_Energy_ev	-53189.34787
PM7_Dipole_Debye	18.23381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.269
PM7_LUMO_Energy_ev	-2.149
PM7_COSMO_Area_square_ang	472.13
PM7_COSMO_Volue_cubic_ang	564.43
PM7_Electron_Affinity_ev	2.149
PM7_Ionization_Energy_ev	8.269
PM7_Energy_Gap_ev	6.12
PM7_Global_Hardness_ev	3.06
PM7_Global_Softness_ev	0.32679738562091504
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-0.765
PM7_Electrophilicity_ev	4.433608006535947
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-(6,7-dihydro-5~{H}-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1cc2c([n+](c1)CC3=C(N4C(=O)C(C4SC3)NC(=O)C(=NOC)c5csc(n5)N)C(=O)[O-])CCC2
Canonical_SMILES	CO/N=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=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/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/f/h25H,23H2
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/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/p+1/b26-15-/t16-,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+1,31-1/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNN+NNNO-OOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;;;d9;;s6;s9;s12;s5;s7;s10;s15s16;s11;s19;;s10;s6d8;w12;d3s7s22;s9s11s20;s8;s14s19;s13;d11;d13;d14;s21s24;s4s8;s17s20;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s27;s27;s28;/rC:-3.2854,-.4841,0;-2.4219,-.9884,0;-3.2803,.5214,0;-3.2953,10.281,0;-1.5493,-.492,0;-2.8917,9.366,0;-1.5428,.5127,0;-1.6845,10.4491,0;-3.2721,3.5293,0;-2.4046,3.0226,0;-3.7708,5.401,0;-3.3935,8.5011,0;-4.14,3.0325,0;-2.8953,7.634,0;-.596,-.8089,0;-.5853,.8166,0;-1.5327,3.5234,0;;-2.8989,5.9019,0;-2.398,5.0301,0;-5.8917,9.3723,0;-2.4082,2.0226,0;-1.8957,9.47,0;-4.3935,8.5032,0;-2.4118,1.0226,0;-3.2699,4.5293,0;-.7701,10.8539,0;-3.3971,6.769,0;-4.1436,2.0325,0;-4.7362,5.6619,0;-5.0042,3.5356,0;-1.8953,7.6319,0;-4.8917,9.3702,0;-2.5538,10.9523,0;-1.5283,4.5309,0;-3.7197,-.7319,0;-2.4247,-1.4884,0;-3.7127,.7725,0;-3.7844,10.3851,0;-.1647,-1.0618,0;-.8024,-1.2643,0;-.7856,1.2747,0;-.1507,1.0638,0;-1.04,3.6085,0;-1.363,3.0531,0;.3737,.3321,0;.3694,-.337,0;-2.4654,6.151,0;-2.0445,5.3837,0;-5.8906,9.8723,0;-5.8927,8.8723,0;-6.3917,9.3734,0;-1.9082,2.0208,0;-2.9082,2.0244,0;-.7168,11.351,0;-.3662,10.5591,0;-3.8971,6.7701,0;
Duplicates	ChEBI3503_t0;ChEBI31378_m2_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3503_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3503_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3503_t0.sdf