CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06590_t0 (5934)

Formula C₂₂H₂₁N₈O₈PS₄

MW 684.67

InChIKey ZCCUWMICIWSJIX-VRBPGEGRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 16

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 3.37

logP 1.6215

PSA 337.3

MR 163.815

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.9428

PM7_Total_Energy_ev -7715.99501

PM7_Electronic_Energy_ev -81419.82946

PM7_Dipole_Debye 17.62903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.916

PM7_LUMO_Energy_ev -2.182

PM7_COSMO_Area_square_ang 493.81

PM7_COSMO_Volue_cubic_ang 709.26

PM7_Electron_Affinity_ev 2.182

PM7_Ionization_Energy_ev 7.916

PM7_Energy_Gap_ev 5.734

PM7_Global_Hardness_ev 2.867

PM7_Global_Softness_ev 0.3487966515521451

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -0.71675

PM7_Electrophilicity_ev 4.445832054412278

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[4-(1-methylpyridin-1-ium-4-yl)thiazol-2-yl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1c[n+](ccc1c2csc(n2)SC3=C(N4C(=O)C(C4SC3)NC(=O)C(=NOCC)c5nc(sn5)NP(=O)(O)O)C(=O)[O-])C

Canonical_SMILES CCO/N=C(/c1nsc(n1)NP(=O)(O)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Sc1scc(n1)c1cc[n+](cc1)C

InChI 1/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/f/h24,27,35-36H

InChI_3D 1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/p+1/b26-13-/t14-,19-/m1/s1

AuxInfo 1/2/N:20,21,22,1,2,3,4,5,17,6,7,12,14,18,11,8,16,13,19,15,9,10,23,30,24,26,29,25,27,28,34,32,31,33,35,36,37,38,39,42,40,43,41/E:(4,5)(6,7)(33,34)(35,36,37)/F:20,21,22,1,2,3,4,5,17,6,7,12,14,18,11,8,16,13,19,15,9,10,23,30,24,26,29,25,27,28,34,32,31,33,36,37,35,38,39,42,40,43,41/E:(4,5)(6,7)(33,34)(35,36)/CRV:29+1,33-1/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNO-OOOOOOOPSSSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;;;;;d11;;s8;s11;s14;s12;s13;s18;;;s20;s7d10;s8d9;d8;w14;s3d4s21;s11s13s19;s9;s16s18;s15;d13;d15;d16;;;;s22s26;s29d35s36s37;s5s10;s9s25;s17s19;s10s12;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s29;s30;s36;s37;/rC:-.5755,-4.868,0;.8266,-5.89,0;-1.1676,-5.6804,0;.2345,-6.7023,0;2.0076,-4.1691,0;.4186,-4.977,0;1.0076,-4.1689,0;-5.7429,1.0058,0;-6.9456,-.0761,0;1.5115,-2.6273,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-7.7429,4.4699,0;-1.3546,-7.4097,0;-7.2429,3.6039,0;.7009,-3.2156,0;-6.739,.9023,0;-5.3344,.0913,0;-5.7429,2.7379,0;-.7656,-6.6016,0;-1.7375,.0003,0;-7.8598,-.4813,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-8.0787,.9158,0;-9.2569,-.7003,0;-9.4759,.6969,0;-6.7429,2.7379,0;-8.6678,.1078,0;2.3227,-3.2197,0;-6.0815,-.5803,0;-.8713,1.5112,0;1.5142,-.8773,0;-.7775,-4.4107,0;1.3239,-5.9423,0;-1.6646,-5.6259,0;.4385,-7.1588,0;2.3002,-4.5745,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-8.1759,4.2199,0;-7.3099,4.7199,0;-7.9929,4.9029,0;-1.7586,-7.1152,0;-.9505,-7.7043,0;-1.6491,-7.8138,0;-6.8099,3.8539,0;-7.6759,3.3539,0;-7.9128,-.9785,0;-3.9929,.5728,0;-9.7541,-.6472,0;-9.4228,1.194,0;

Duplicates DB06590_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06590_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06590_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06590_t0.sdf

Formula	C₂₂H₂₁N₈O₈PS₄
MW	684.67
InChIKey	ZCCUWMICIWSJIX-VRBPGEGRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	16
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	3.37
logP	1.6215
PSA	337.3
MR	163.815
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.9428
PM7_Total_Energy_ev	-7715.99501
PM7_Electronic_Energy_ev	-81419.82946
PM7_Dipole_Debye	17.62903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.916
PM7_LUMO_Energy_ev	-2.182
PM7_COSMO_Area_square_ang	493.81
PM7_COSMO_Volue_cubic_ang	709.26
PM7_Electron_Affinity_ev	2.182
PM7_Ionization_Energy_ev	7.916
PM7_Energy_Gap_ev	5.734
PM7_Global_Hardness_ev	2.867
PM7_Global_Softness_ev	0.3487966515521451
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-0.71675
PM7_Electrophilicity_ev	4.445832054412278
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[4-(1-methylpyridin-1-ium-4-yl)thiazol-2-yl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1c[n+](ccc1c2csc(n2)SC3=C(N4C(=O)C(C4SC3)NC(=O)C(=NOCC)c5nc(sn5)NP(=O)(O)O)C(=O)[O-])C
Canonical_SMILES	CCO/N=C(/c1nsc(n1)NP(=O)(O)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Sc1scc(n1)c1cc[n+](cc1)C
InChI	1/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/f/h24,27,35-36H
InChI_3D	1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/p+1/b26-13-/t14-,19-/m1/s1
AuxInfo	1/2/N:20,21,22,1,2,3,4,5,17,6,7,12,14,18,11,8,16,13,19,15,9,10,23,30,24,26,29,25,27,28,34,32,31,33,35,36,37,38,39,42,40,43,41/E:(4,5)(6,7)(33,34)(35,36,37)/F:20,21,22,1,2,3,4,5,17,6,7,12,14,18,11,8,16,13,19,15,9,10,23,30,24,26,29,25,27,28,34,32,31,33,36,37,35,38,39,42,40,43,41/E:(4,5)(6,7)(33,34)(35,36)/CRV:29+1,33-1/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNO-OOOOOOOPSSSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5s6;;;;;d11;;s8;s11;s14;s12;s13;s18;;;s20;s7d10;s8d9;d8;w14;s3d4s21;s11s13s19;s9;s16s18;s15;d13;d15;d16;;;;s22s26;s29d35s36s37;s5s10;s9s25;s17s19;s10s12;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s29;s30;s36;s37;/rC:-.5755,-4.868,0;.8266,-5.89,0;-1.1676,-5.6804,0;.2345,-6.7023,0;2.0076,-4.1691,0;.4186,-4.977,0;1.0076,-4.1689,0;-5.7429,1.0058,0;-6.9456,-.0761,0;1.5115,-2.6273,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-7.7429,4.4699,0;-1.3546,-7.4097,0;-7.2429,3.6039,0;.7009,-3.2156,0;-6.739,.9023,0;-5.3344,.0913,0;-5.7429,2.7379,0;-.7656,-6.6016,0;-1.7375,.0003,0;-7.8598,-.4813,0;-3.7429,1.0058,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-8.0787,.9158,0;-9.2569,-.7003,0;-9.4759,.6969,0;-6.7429,2.7379,0;-8.6678,.1078,0;2.3227,-3.2197,0;-6.0815,-.5803,0;-.8713,1.5112,0;1.5142,-.8773,0;-.7775,-4.4107,0;1.3239,-5.9423,0;-1.6646,-5.6259,0;.4385,-7.1588,0;2.3002,-4.5745,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-8.1759,4.2199,0;-7.3099,4.7199,0;-7.9929,4.9029,0;-1.7586,-7.1152,0;-.9505,-7.7043,0;-1.6491,-7.8138,0;-6.8099,3.8539,0;-7.6759,3.3539,0;-7.9128,-.9785,0;-3.9929,.5728,0;-9.7541,-.6472,0;-9.4228,1.194,0;
Duplicates	DB06590_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06590_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06590_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06590_t0.sdf