CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09060 (8703)

Formula C₇H₁₁N₃O₆S

MW 265.24

InChIKey NDCUAPJVLWFHHB-XMICIWIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.81

logP 0.1316

PSA 138.62

MR 60.2742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.16219

PM7_Total_Energy_ev -3513.70682

PM7_Electronic_Energy_ev -21870.85566

PM7_Dipole_Debye 5.30122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.158

PM7_LUMO_Energy_ev -1.581

PM7_COSMO_Area_square_ang 233.27

PM7_COSMO_Volue_cubic_ang 259.58

PM7_Electron_Affinity_ev 1.581

PM7_Ionization_Energy_ev 10.158

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -5.8695

PM7_Electronigativity_ev 5.8695

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 4.016676023084995

OPENEYE_Name [(2~{S},5~{R})-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

SMILES C1(=O)N2CC(N1OS(=O)(=O)O)CCC2C(=O)N

Canonical_SMILES NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O

InChI 1/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/f/h13H,8H2

InChI_3D 1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1

AuxInfo 1/1/N:4,3,5,7,6,2,1,10,8,9,12,11,13,14,15,16,17/E:(13,14,15)/F:4,3,5,7,6,2,1,10,8,9,12,11,15,13,14,16,17/E:(14,15)/CRV:17.6/rA:28cCCCCCCCNNNOOOOOOSHHHHHHHHHHH/rB:;;s3;;s2s3;s4s5;s1s5s6;s1s7;s2;d1;d2;;;;s9;d13d14s15s16;s3;s3;s4;s4;s5;s5;s6;s7;s10;s10;s15;/rC:-2.4554,-.4956,0;-.6737,-1.8508,0;;-.5,.8716,0;-.9053,-.0567,0;-.5,-.866,0;-1.5056,.8716,0;-1.5056,-.866,0;-2.4504,.51,0;-1.6133,-2.1928,0;-3.2824,-1.0578,0;.0924,-2.4936,0;-4.3657,.1738,0;-5.2213,1.9816,0;-5.6974,.6499,0;-3.8897,1.5055,0;-4.7935,1.0777,0;.3836,.3207,0;.3827,-.3218,0;-.5864,1.3641,0;-.0298,1.0417,0;-.5208,.2629,0;-.5421,-.4003,0;-.0302,-1.037,0;-1.5965,1.3633,0;-1.9964,-1.8714,0;-1.7002,-2.6852,0;-5.7381,.1515,0;

Duplicates DB09060

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09060.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09060.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09060.sdf

Formula	C₇H₁₁N₃O₆S
MW	265.24
InChIKey	NDCUAPJVLWFHHB-XMICIWIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.81
logP	0.1316
PSA	138.62
MR	60.2742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.16219
PM7_Total_Energy_ev	-3513.70682
PM7_Electronic_Energy_ev	-21870.85566
PM7_Dipole_Debye	5.30122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.158
PM7_LUMO_Energy_ev	-1.581
PM7_COSMO_Area_square_ang	233.27
PM7_COSMO_Volue_cubic_ang	259.58
PM7_Electron_Affinity_ev	1.581
PM7_Ionization_Energy_ev	10.158
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-5.8695
PM7_Electronigativity_ev	5.8695
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	4.016676023084995
OPENEYE_Name	[(2~{S},5~{R})-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES	C1(=O)N2CC(N1OS(=O)(=O)O)CCC2C(=O)N
Canonical_SMILES	NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChI	1/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/f/h13H,8H2
InChI_3D	1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1
AuxInfo	1/1/N:4,3,5,7,6,2,1,10,8,9,12,11,13,14,15,16,17/E:(13,14,15)/F:4,3,5,7,6,2,1,10,8,9,12,11,15,13,14,16,17/E:(14,15)/CRV:17.6/rA:28cCCCCCCCNNNOOOOOOSHHHHHHHHHHH/rB:;;s3;;s2s3;s4s5;s1s5s6;s1s7;s2;d1;d2;;;;s9;d13d14s15s16;s3;s3;s4;s4;s5;s5;s6;s7;s10;s10;s15;/rC:-2.4554,-.4956,0;-.6737,-1.8508,0;;-.5,.8716,0;-.9053,-.0567,0;-.5,-.866,0;-1.5056,.8716,0;-1.5056,-.866,0;-2.4504,.51,0;-1.6133,-2.1928,0;-3.2824,-1.0578,0;.0924,-2.4936,0;-4.3657,.1738,0;-5.2213,1.9816,0;-5.6974,.6499,0;-3.8897,1.5055,0;-4.7935,1.0777,0;.3836,.3207,0;.3827,-.3218,0;-.5864,1.3641,0;-.0298,1.0417,0;-.5208,.2629,0;-.5421,-.4003,0;-.0302,-1.037,0;-1.5965,1.3633,0;-1.9964,-1.8714,0;-1.7002,-2.6852,0;-5.7381,.1515,0;
Duplicates	DB09060
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09060.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09060.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09060.sdf