CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06211_p7 (5727)

Formula C₁₅H₂₄N₄O₆S₂

MW 420.5

InChIKey AVAACINZEOAHHE-QDYITYEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP 1.0498

PSA 200.32

MR 107.091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.08089

PM7_Total_Energy_ev -5033.79905

PM7_Electronic_Energy_ev -40532.75433

PM7_Dipole_Debye 11.54814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.895

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 384.38

PM7_COSMO_Volue_cubic_ang 458.8

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 7.895

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -4.157

PM7_Electronigativity_ev 4.157

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 2.3114832798287854

OPENEYE_Name (4~{R},5~{S},6~{S})-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

SMILES C1(=C(C(C2N1C(=O)C2C(C)O)C)SC3CC([NH2+]C3)CNS(=O)(=O)N)C(=O)[O-]

Canonical_SMILES C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1C[NH2+][C@@H](C1)CNS(=O)(=O)N)O

InChI 1/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/f/h17H,16H2

InChI_3D 1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/p+1/t6-,7-,8+,9+,10-,11-/m1/s1

AuxInfo 1/1/N:12,13,5,14,6,7,15,11,10,8,9,1,2,3,4,18,16,19,17,25,20,21,24,22,23,26,27/E:(22,23)(24,25)/F:m/E:m/CRV:27.6/rA:51cCCCCCCCCCCCCCCCN+NNNOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;s3;s7s8;s5s6;s5;s7;;s11;s8s13;s6s11;s1s3s9;;s14;d3;d4;;;s4;s15;s2s10;s18s19d22d23;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s18;s18;s19;s25;s16;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;2.1832,2.4683,0;2.6849,.9259,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.8752,1.5153,0;3.1832,2.4671,0;-1.2994,2.4079,0;-4.5392,.5002,0;2.9987,4.2074,0;-3.5392,.5002,0;3.497,1.5172,0;-1.5392,-.4999,0;4.5103,6.3788,0;2.8933,5.2018,0;-3.2463,-1.207,0;-.9485,-2.5032,0;3.1133,6.5988,0;4.2903,4.9818,0;.6989,-1.9683,0;-3.5392,-.4998,0;1,-.0001,0;3.7018,5.7903,0;1.6941,2.5719,0;2.2356,2.9655,0;3.0196,.5544,0;2.3503,.5544,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.4183,1.7184,0;3.6719,2.5725,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;2.5015,4.1547,0;3.4959,4.2601,0;-3.5392,1.0002,0;3.953,1.7223,0;4.9672,6.1758,0;4.4576,6.876,0;2.4363,5.4048,0;-3.9722,-.7498,0;3.748,1.0848,0;

Duplicates DB06211_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06211_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06211_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06211_p7.sdf

Formula	C₁₅H₂₄N₄O₆S₂
MW	420.5
InChIKey	AVAACINZEOAHHE-QDYITYEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	1.0498
PSA	200.32
MR	107.091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.08089
PM7_Total_Energy_ev	-5033.79905
PM7_Electronic_Energy_ev	-40532.75433
PM7_Dipole_Debye	11.54814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.895
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	384.38
PM7_COSMO_Volue_cubic_ang	458.8
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	7.895
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-4.157
PM7_Electronigativity_ev	4.157
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	2.3114832798287854
OPENEYE_Name	(4~{R},5~{S},6~{S})-6-[(1~{R})-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C1(=C(C(C2N1C(=O)C2C(C)O)C)SC3CC([NH2+]C3)CNS(=O)(=O)N)C(=O)[O-]
Canonical_SMILES	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1C[NH2+][C@@H](C1)CNS(=O)(=O)N)O
InChI	1/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/f/h17H,16H2
InChI_3D	1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/p+1/t6-,7-,8+,9+,10-,11-/m1/s1
AuxInfo	1/1/N:12,13,5,14,6,7,15,11,10,8,9,1,2,3,4,18,16,19,17,25,20,21,24,22,23,26,27/E:(22,23)(24,25)/F:m/E:m/CRV:27.6/rA:51cCCCCCCCCCCCCCCCN+NNNOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;s3;s7s8;s5s6;s5;s7;;s11;s8s13;s6s11;s1s3s9;;s14;d3;d4;;;s4;s15;s2s10;s18s19d22d23;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s18;s18;s19;s25;s16;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;2.1832,2.4683,0;2.6849,.9259,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;1.8752,1.5153,0;3.1832,2.4671,0;-1.2994,2.4079,0;-4.5392,.5002,0;2.9987,4.2074,0;-3.5392,.5002,0;3.497,1.5172,0;-1.5392,-.4999,0;4.5103,6.3788,0;2.8933,5.2018,0;-3.2463,-1.207,0;-.9485,-2.5032,0;3.1133,6.5988,0;4.2903,4.9818,0;.6989,-1.9683,0;-3.5392,-.4998,0;1,-.0001,0;3.7018,5.7903,0;1.6941,2.5719,0;2.2356,2.9655,0;3.0196,.5544,0;2.3503,.5544,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;1.4183,1.7184,0;3.6719,2.5725,0;-.8426,2.6112,0;-1.7562,2.2046,0;-1.5027,2.8647,0;-4.5392,.0002,0;-4.5392,1.0002,0;-5.0392,.5002,0;2.5015,4.1547,0;3.4959,4.2601,0;-3.5392,1.0002,0;3.953,1.7223,0;4.9672,6.1758,0;4.4576,6.876,0;2.4363,5.4048,0;-3.9722,-.7498,0;3.748,1.0848,0;
Duplicates	DB06211_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06211_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06211_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06211_p7.sdf