CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00671_t1 (735)

Formula C₁₆H₁₃N₅O₇S₂

MW 451.43

InChIKey GYBHAZFNZXBNEU-FINXRUHVNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.5

logP 0.3319

PSA 238.38

MR 111.267

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.56908

PM7_Total_Energy_ev -5490.03339

PM7_Electronic_Energy_ev -43493.13087

PM7_Dipole_Debye 18.56997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.307

PM7_LUMO_Energy_ev 3.665

PM7_COSMO_Area_square_ang 395.02

PM7_COSMO_Volue_cubic_ang 471.2

PM7_Electron_Affinity_ev -3.665

PM7_Ionization_Energy_ev 3.307

PM7_Energy_Gap_ev 6.972

PM7_Global_Hardness_ev 3.486

PM7_Global_Softness_ev 0.2868617326448652

PM7_Chemical_Potential_ev 0.179

PM7_Electronigativity_ev -0.179

PM7_Back_Donation_Energy_ev -0.8715

PM7_Electrophilicity_ev 0.004595668387837063

OPENEYE_Name (2~{S},3~{E},6~{R},7~{E})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-(carboxylatomethoxyimino)acetyl]imino-3-ethylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1c(nc(s1)N)C(=NOCC(=O)[O-])C(=O)N=C2C(=O)N3C2SCC(=CC)C3C(=O)[O-]

Canonical_SMILES C/C=C1/CS[C@H]2N([C@@H]1C(=O)O)C(=O)/C/2=NC(=O)/C(=NOCC(=O)O)/c1csc(n1)N

InChI 1/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,11,14H,3-4H2,1H3,(H2,17,18)(H,22,23)(H,26,27)/p-2/fC16H13N5O7S2/h17H2/q-2

InChI_3D 1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,11,14H,3-4H2,1H3,(H2,17,18)(H,22,23)(H,26,27)/b6-2-,19-10+,20-9-/t11-,14+/m0/s1

AuxInfo 1/1/N:7,8,16,13,1,4,2,12,9,14,5,11,6,15,10,3,20,17,21,18,19,25,27,24,22,23,26,28,30,29/E:(22,23)(26,27)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNNNNOOOOO-O-OSSHHHHHHHHHHHHH/rB:d1;;;s4;;;w4s7;s2;s5;s9;;s4;s6;s14;s12;s2d3;w9;s5s6s15;s3;s11w14;d6;d10;d11;d12;s10;s12;s16s18;s1s3;s13s15;s1;s5;s7;s7;s7;s8;s13;s13;s15;s16;s16;s20;s20;/rC:-5.2238,2.194,0;-4.8642,3.1271,0;-6.4839,3.2116,0;;-.8716,-.4998,0;-2.7429,.0003,0;2.381,-.3786,0;1.5142,-.8773,0;-3.8983,3.3859,0;-1.5152,-1.2651,0;-3.1912,2.6788,0;-2.1559,6.5425,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-2.4147,5.5766,0;-5.6433,3.7563,0;-3.6395,4.3519,0;-1.7375,.0003,0;-7.4174,3.5699,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-2.2253,2.9377,0;-2.863,7.2496,0;-1.1742,-2.2052,0;-1.19,6.8014,0;-2.6735,4.6107,0;-6.223,2.2416,0;-.8713,1.5112,0;-4.9508,1.7751,0;-.551,-.8835,0;2.6303,-.812,0;2.1317,.0548,0;2.8144,-.1293,0;1.5134,-1.3773,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-2.8977,5.706,0;-1.9318,5.4472,0;-7.806,3.2553,0;-7.4957,4.0638,0;

Duplicates DB00671_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00671_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00671_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00671_t1.sdf

Formula	C₁₆H₁₃N₅O₇S₂
MW	451.43
InChIKey	GYBHAZFNZXBNEU-FINXRUHVNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.5
logP	0.3319
PSA	238.38
MR	111.267
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.56908
PM7_Total_Energy_ev	-5490.03339
PM7_Electronic_Energy_ev	-43493.13087
PM7_Dipole_Debye	18.56997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.307
PM7_LUMO_Energy_ev	3.665
PM7_COSMO_Area_square_ang	395.02
PM7_COSMO_Volue_cubic_ang	471.2
PM7_Electron_Affinity_ev	-3.665
PM7_Ionization_Energy_ev	3.307
PM7_Energy_Gap_ev	6.972
PM7_Global_Hardness_ev	3.486
PM7_Global_Softness_ev	0.2868617326448652
PM7_Chemical_Potential_ev	0.179
PM7_Electronigativity_ev	-0.179
PM7_Back_Donation_Energy_ev	-0.8715
PM7_Electrophilicity_ev	0.004595668387837063
OPENEYE_Name	(2~{S},3~{E},6~{R},7~{E})-7-[(2~{Z})-2-(2-aminothiazol-4-yl)-2-(carboxylatomethoxyimino)acetyl]imino-3-ethylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1c(nc(s1)N)C(=NOCC(=O)[O-])C(=O)N=C2C(=O)N3C2SCC(=CC)C3C(=O)[O-]
Canonical_SMILES	C/C=C1/CS[C@H]2N([C@@H]1C(=O)O)C(=O)/C/2=NC(=O)/C(=NOCC(=O)O)/c1csc(n1)N
InChI	1/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,11,14H,3-4H2,1H3,(H2,17,18)(H,22,23)(H,26,27)/p-2/fC16H13N5O7S2/h17H2/q-2
InChI_3D	1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,11,14H,3-4H2,1H3,(H2,17,18)(H,22,23)(H,26,27)/b6-2-,19-10+,20-9-/t11-,14+/m0/s1
AuxInfo	1/1/N:7,8,16,13,1,4,2,12,9,14,5,11,6,15,10,3,20,17,21,18,19,25,27,24,22,23,26,28,30,29/E:(22,23)(26,27)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNNNNOOOOO-O-OSSHHHHHHHHHHHHH/rB:d1;;;s4;;;w4s7;s2;s5;s9;;s4;s6;s14;s12;s2d3;w9;s5s6s15;s3;s11w14;d6;d10;d11;d12;s10;s12;s16s18;s1s3;s13s15;s1;s5;s7;s7;s7;s8;s13;s13;s15;s16;s16;s20;s20;/rC:-5.2238,2.194,0;-4.8642,3.1271,0;-6.4839,3.2116,0;;-.8716,-.4998,0;-2.7429,.0003,0;2.381,-.3786,0;1.5142,-.8773,0;-3.8983,3.3859,0;-1.5152,-1.2651,0;-3.1912,2.6788,0;-2.1559,6.5425,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-2.4147,5.5766,0;-5.6433,3.7563,0;-3.6395,4.3519,0;-1.7375,.0003,0;-7.4174,3.5699,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-2.2253,2.9377,0;-2.863,7.2496,0;-1.1742,-2.2052,0;-1.19,6.8014,0;-2.6735,4.6107,0;-6.223,2.2416,0;-.8713,1.5112,0;-4.9508,1.7751,0;-.551,-.8835,0;2.6303,-.812,0;2.1317,.0548,0;2.8144,-.1293,0;1.5134,-1.3773,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-2.8977,5.706,0;-1.9318,5.4472,0;-7.806,3.2553,0;-7.4957,4.0638,0;
Duplicates	DB00671_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00671_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00671_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00671_t1.sdf