CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12377_p0 (10136)

Formula C₁₂H₂₀N₄O₆S

MW 348.37

InChIKey SMOBCLHAZXOKDQ-FUTWSSQYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP 0.5339

PSA 136.66

MR 89.0062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.24518

PM7_Total_Energy_ev -4435.53517

PM7_Electronic_Energy_ev -33739.19597

PM7_Dipole_Debye 4.24753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -1.524

PM7_COSMO_Area_square_ang 316.24

PM7_COSMO_Volue_cubic_ang 372.76

PM7_Electron_Affinity_ev 1.524

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -5.432

PM7_Electronigativity_ev 5.432

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 3.7751566018423746

OPENEYE_Name [(2~{S},5~{R})-7-oxo-2-(4-piperidylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

SMILES C1(=O)N2CC(N1OS(=O)(=O)O)CCC2C(=O)NC3CCNCC3

Canonical_SMILES O=C([C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NC1CCNCC1

InChI 1/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/f/h14,19H

InChI_3D 1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1

AuxInfo 1/1/N:4,3,5,6,7,8,9,12,11,10,2,1,13,16,14,15,18,17,19,20,21,22,23/E:(3,4)(5,6)(19,20,21)/F:4,3,5,6,7,8,9,12,11,10,2,1,13,16,14,15,18,17,21,19,20,22,23/E:(3,4)(5,6)(20,21)/CRV:23.6/rA:43cCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;;s2s3;s4s9;s5s6;s7s8;s1s9s10;s1s11;s2s12;d1;d2;;;;s15;d19d20s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s16;s21;/rC:-2.4554,-.4956,0;1.1445,-1.4646,0;;-.5,.8716,0;3.9626,-3.044,0;2.4609,-3.913,0;4.466,-3.9141,0;2.9643,-4.783,0;-.9053,-.0567,0;-.5,-.866,0;-1.5056,.8716,0;2.9626,-3.0479,0;3.9694,-4.788,0;-1.5056,-.866,0;-2.4504,.51,0;1.3181,-2.4494,0;-3.2824,-1.0578,0;1.9105,-.8218,0;-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;3.8743,-2.5519,0;4.4321,-2.8721,0;2.0778,-4.2344,0;2.0781,-3.5912,0;4.8481,-3.5916,0;4.8506,-4.2336,0;3.0496,-5.2757,0;2.4943,-4.9536,0;-.5208,.2629,0;-.5421,-.4003,0;-.5868,-1.3584,0;-1.5965,1.3633,0;3.0484,-2.5553,0;4.2198,-5.2208,0;.9351,-2.7707,0;-5.7381,.1515,0;

Duplicates DB12377_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12377_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12377_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12377_p0.sdf

Formula	C₁₂H₂₀N₄O₆S
MW	348.37
InChIKey	SMOBCLHAZXOKDQ-FUTWSSQYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	0.5339
PSA	136.66
MR	89.0062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.24518
PM7_Total_Energy_ev	-4435.53517
PM7_Electronic_Energy_ev	-33739.19597
PM7_Dipole_Debye	4.24753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-1.524
PM7_COSMO_Area_square_ang	316.24
PM7_COSMO_Volue_cubic_ang	372.76
PM7_Electron_Affinity_ev	1.524
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-5.432
PM7_Electronigativity_ev	5.432
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	3.7751566018423746
OPENEYE_Name	[(2~{S},5~{R})-7-oxo-2-(4-piperidylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES	C1(=O)N2CC(N1OS(=O)(=O)O)CCC2C(=O)NC3CCNCC3
Canonical_SMILES	O=C([C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NC1CCNCC1
InChI	1/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/f/h14,19H
InChI_3D	1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1
AuxInfo	1/1/N:4,3,5,6,7,8,9,12,11,10,2,1,13,16,14,15,18,17,19,20,21,22,23/E:(3,4)(5,6)(19,20,21)/F:4,3,5,6,7,8,9,12,11,10,2,1,13,16,14,15,18,17,21,19,20,22,23/E:(3,4)(5,6)(20,21)/CRV:23.6/rA:43cCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;;s2s3;s4s9;s5s6;s7s8;s1s9s10;s1s11;s2s12;d1;d2;;;;s15;d19d20s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s16;s21;/rC:-2.4554,-.4956,0;1.1445,-1.4646,0;;-.5,.8716,0;3.9626,-3.044,0;2.4609,-3.913,0;4.466,-3.9141,0;2.9643,-4.783,0;-.9053,-.0567,0;-.5,-.866,0;-1.5056,.8716,0;2.9626,-3.0479,0;3.9694,-4.788,0;-1.5056,-.866,0;-2.4504,.51,0;1.3181,-2.4494,0;-3.2824,-1.0578,0;1.9105,-.8218,0;-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;3.8743,-2.5519,0;4.4321,-2.8721,0;2.0778,-4.2344,0;2.0781,-3.5912,0;4.8481,-3.5916,0;4.8506,-4.2336,0;3.0496,-5.2757,0;2.4943,-4.9536,0;-.5208,.2629,0;-.5421,-.4003,0;-.5868,-1.3584,0;-1.5965,1.3633,0;3.0484,-2.5553,0;4.2198,-5.2208,0;.9351,-2.7707,0;-5.7381,.1515,0;
Duplicates	DB12377_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12377_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12377_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12377_p0.sdf