CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06211_p0 (5726)

Formula C₁₅H₂₄N₄O₆S₂

MW 420.5

InChIKey AVAACINZEOAHHE-KHMGCEIBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

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 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.24

logP 0.8356

PSA 195.74

MR 106.128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.56009

PM7_Total_Energy_ev -5035.10961

PM7_Electronic_Energy_ev -39738.10911

PM7_Dipole_Debye 6.00899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -1.151

PM7_COSMO_Area_square_ang 395.72

PM7_COSMO_Volue_cubic_ang 465.44

PM7_Electron_Affinity_ev 1.151

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 3.2334941068622314

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-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

SMILES C1(=C(C(C2N1C(=O)C2C(C)O)C)SC3CC(NC3)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]1CN[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/h22H,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)/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:12,13,5,14,6,7,15,11,10,8,9,1,2,3,4,18,16,19,17,25,20,24,21,22,23,26,27/E:(24,25)/CRV:27.6/rA:51cCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s25;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;2.9332,2.4682,0;3.4349,.9258,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;2.6252,1.5152,0;3.9332,2.467,0;-1.2994,2.4079,0;-4.5392,.5002,0;5.6439,2.8359,0;-3.5392,.5002,0;4.247,1.5171,0;-1.5392,-.4999,0;7.964,1.5642,0;6.6214,3.0466,0;-3.2463,-1.207,0;-.9485,-2.5032,0;8.0339,2.9767,0;6.5515,1.6341,0;.6989,-1.9683,0;-3.5392,-.4998,0;1.75,-.0002,0;7.2927,2.3054,0;2.4441,2.5718,0;2.9856,2.9654,0;3.7696,.5543,0;3.1003,.5543,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;2.1683,1.7183,0;3.8805,2.9642,0;-.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;5.5385,3.3246,0;5.7493,2.3471,0;-3.5392,1.0002,0;4.723,1.3641,0;7.8109,1.0882,0;8.4528,1.6696,0;6.7745,3.5226,0;.8533,-2.4439,0;-3.9722,-.7498,0;

Duplicates DB06211_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06211_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06211_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06211_p0.sdf

Formula	C₁₅H₂₄N₄O₆S₂
MW	420.5
InChIKey	AVAACINZEOAHHE-KHMGCEIBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
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	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.24
logP	0.8356
PSA	195.74
MR	106.128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.56009
PM7_Total_Energy_ev	-5035.10961
PM7_Electronic_Energy_ev	-39738.10911
PM7_Dipole_Debye	6.00899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-1.151
PM7_COSMO_Area_square_ang	395.72
PM7_COSMO_Volue_cubic_ang	465.44
PM7_Electron_Affinity_ev	1.151
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	3.2334941068622314
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-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	C1(=C(C(C2N1C(=O)C2C(C)O)C)SC3CC(NC3)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]1CN[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/h22H,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)/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:12,13,5,14,6,7,15,11,10,8,9,1,2,3,4,18,16,19,17,25,20,24,21,22,23,26,27/E:(24,25)/CRV:27.6/rA:51cCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s25;/rC:-.5881,-.8091,0;;-2.5392,-.4999,0;-.2793,-1.7602,0;2.9332,2.4682,0;3.4349,.9258,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;2.6252,1.5152,0;3.9332,2.467,0;-1.2994,2.4079,0;-4.5392,.5002,0;5.6439,2.8359,0;-3.5392,.5002,0;4.247,1.5171,0;-1.5392,-.4999,0;7.964,1.5642,0;6.6214,3.0466,0;-3.2463,-1.207,0;-.9485,-2.5032,0;8.0339,2.9767,0;6.5515,1.6341,0;.6989,-1.9683,0;-3.5392,-.4998,0;1.75,-.0002,0;7.2927,2.3054,0;2.4441,2.5718,0;2.9856,2.9654,0;3.7696,.5543,0;3.1003,.5543,0;-.1548,1.0591,0;-2.5392,1.0002,0;-1.1346,.2062,0;2.1683,1.7183,0;3.8805,2.9642,0;-.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;5.5385,3.3246,0;5.7493,2.3471,0;-3.5392,1.0002,0;4.723,1.3641,0;7.8109,1.0882,0;8.4528,1.6696,0;6.7745,3.5226,0;.8533,-2.4439,0;-3.9722,-.7498,0;
Duplicates	DB06211_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06211_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06211_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06211_p0.sdf