CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13090_p0 (10850)

Formula C₁₃H₂₁N₅O₇S

MW 391.4

InChIKey YCZPXRQPDCXTIO-ARUVIYIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.4

logP 0.2036

PSA 165.76

MR 96.8149

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.05498

PM7_Total_Energy_ev -5052.69947

PM7_Electronic_Energy_ev -38644.56932

PM7_Dipole_Debye 6.97014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -1.573

PM7_COSMO_Area_square_ang 360.58

PM7_COSMO_Volue_cubic_ang 411.87

PM7_Electron_Affinity_ev 1.573

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -5.4505

PM7_Electronigativity_ev 5.4505

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 3.8308124113475177

OPENEYE_Name [(2~{S},5~{R})-7-oxo-2-[[[(3~{R})-piperidine-3-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

SMILES C1(=O)N2CC(N1OS(=O)(=O)O)CCC2C(=O)NNC(=O)C3CCCNC3

Canonical_SMILES O=C([C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NNC(=O)[C@@H]1CCCNC1

InChI 1/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/f/h15-16,22H

InChI_3D 1S/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/t8-,9-,10+/m1/s1

AuxInfo 1/1/N:4,5,7,6,8,9,10,11,13,12,2,3,1,14,17,18,15,16,20,21,19,22,23,24,25,26/E:(22,23,24)/F:4,5,7,6,8,9,10,11,13,12,2,3,1,14,17,18,15,16,20,21,19,24,22,23,25,26/E:(23,24)/CRV:26.6/rA:47cCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s4;;;s2s5s9;s3s6;s7s10;s8s9;s1s10s12;s1s13;s2;s3s17;d1;d2;d3;;;;s16;d22d23s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s24;/rC:-2.4554,-.4956,0;2.4314,-3.7762,0;1.1445,-1.4646,0;5.5793,-5.2408,0;5.0759,-4.3767,0;;-.5,.8716,0;5.0775,-6.1118,0;3.5741,-5.2458,0;-.9053,-.0567,0;4.0759,-4.3747,0;-.5,-.866,0;-1.5056,.8716,0;4.0724,-6.1187,0;-1.5056,-.866,0;-2.4504,.51,0;2.2578,-2.7914,0;1.3181,-2.4494,0;-3.2824,-1.0578,0;1.6654,-4.419,0;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;5.9614,-4.9183,0;5.9629,-5.5615,0;4.9891,-3.8843,0;5.5454,-4.2048,0;.3836,.3207,0;.3827,-.3218,0;-.5864,1.3641,0;-.0298,1.0417,0;5.5478,-6.2815,0;4.9931,-6.6046,0;3.1901,-5.566,0;3.1914,-4.924,0;-.5208,.2629,0;-.5421,-.4003,0;4.1632,-3.8824,0;-.5868,-1.3584,0;-1.5965,1.3633,0;3.8228,-6.552,0;2.6408,-2.47,0;.9351,-2.7708,0;-5.7381,.1515,0;

Duplicates DB13090_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13090_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13090_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13090_p0.sdf

Formula	C₁₃H₂₁N₅O₇S
MW	391.4
InChIKey	YCZPXRQPDCXTIO-ARUVIYIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.4
logP	0.2036
PSA	165.76
MR	96.8149
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.05498
PM7_Total_Energy_ev	-5052.69947
PM7_Electronic_Energy_ev	-38644.56932
PM7_Dipole_Debye	6.97014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-1.573
PM7_COSMO_Area_square_ang	360.58
PM7_COSMO_Volue_cubic_ang	411.87
PM7_Electron_Affinity_ev	1.573
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-5.4505
PM7_Electronigativity_ev	5.4505
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	3.8308124113475177
OPENEYE_Name	[(2~{S},5~{R})-7-oxo-2-[[[(3~{R})-piperidine-3-carbonyl]amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES	C1(=O)N2CC(N1OS(=O)(=O)O)CCC2C(=O)NNC(=O)C3CCCNC3
Canonical_SMILES	O=C([C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NNC(=O)[C@@H]1CCCNC1
InChI	1/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/f/h15-16,22H
InChI_3D	1S/C13H21N5O7S/c19-11(8-2-1-5-14-6-8)15-16-12(20)10-4-3-9-7-17(10)13(21)18(9)25-26(22,23)24/h8-10,14H,1-7H2,(H,15,19)(H,16,20)(H,22,23,24)/t8-,9-,10+/m1/s1
AuxInfo	1/1/N:4,5,7,6,8,9,10,11,13,12,2,3,1,14,17,18,15,16,20,21,19,22,23,24,25,26/E:(22,23,24)/F:4,5,7,6,8,9,10,11,13,12,2,3,1,14,17,18,15,16,20,21,19,24,22,23,25,26/E:(23,24)/CRV:26.6/rA:47cCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s4;;;s2s5s9;s3s6;s7s10;s8s9;s1s10s12;s1s13;s2;s3s17;d1;d2;d3;;;;s16;d22d23s24s25;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s24;/rC:-2.4554,-.4956,0;2.4314,-3.7762,0;1.1445,-1.4646,0;5.5793,-5.2408,0;5.0759,-4.3767,0;;-.5,.8716,0;5.0775,-6.1118,0;3.5741,-5.2458,0;-.9053,-.0567,0;4.0759,-4.3747,0;-.5,-.866,0;-1.5056,.8716,0;4.0724,-6.1187,0;-1.5056,-.866,0;-2.4504,.51,0;2.2578,-2.7914,0;1.3181,-2.4494,0;-3.2824,-1.0578,0;1.6654,-4.419,0;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;5.9614,-4.9183,0;5.9629,-5.5615,0;4.9891,-3.8843,0;5.5454,-4.2048,0;.3836,.3207,0;.3827,-.3218,0;-.5864,1.3641,0;-.0298,1.0417,0;5.5478,-6.2815,0;4.9931,-6.6046,0;3.1901,-5.566,0;3.1914,-4.924,0;-.5208,.2629,0;-.5421,-.4003,0;4.1632,-3.8824,0;-.5868,-1.3584,0;-1.5965,1.3633,0;3.8228,-6.552,0;2.6408,-2.47,0;.9351,-2.7708,0;-5.7381,.1515,0;
Duplicates	DB13090_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13090_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13090_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13090_p0.sdf