CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04478 (4786)

Formula C₁₁H₁₉N₅O₃S

MW 301.36

InChIKey XDTHNROWHAAVPJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.17

logP -0.019

PSA 98.25

MR 81.0868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.71643

PM7_Total_Energy_ev -3600.27521

PM7_Electronic_Energy_ev -25300.23242

PM7_Dipole_Debye 2.38426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 307.46

PM7_COSMO_Volue_cubic_ang 342.76

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.662839523699154

OPENEYE_Name 4-[2-(hydroxymethyl)pyrimidin-4-yl]-~{N},~{N}-dimethyl-piperazine-1-sulfonamide

SMILES c1cnc(nc1N2CCN(CC2)S(=O)(=O)N(C)C)CO

Canonical_SMILES OCc1nccc(n1)N1CCN(CC1)S(=O)(=O)N(C)C

InChI 1/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3

InChI_3D 1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3

AuxInfo 1/0/N:9,10,1,2,5,6,7,8,11,4,3,12,13,16,14,15,19,17,18,20/E:(1,2)(5,6)(7,8)(18,19)/CRV:20.6/rA:39nCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;;;s4;s2d4;d3s4;s3s5s6;s7s8;s9s10;;;s11;s15s16d17d18;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;0,-1.9952,0;1.7348,-1.9952,0;0,-3.0003,0;1.7348,-3.0003,0;.0014,-6.0078,0;1.7334,-6.0078,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;.8674,-3.5078,0;.8674,-5.5078,0;-.1326,-4.5078,0;1.8674,-4.5078,0;3.4697,2.0001,0;.8674,-4.5078,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1701,-1.525,0;-.4925,-2.0816,0;2.2273,-2.0816,0;1.9049,-1.525,0;-.4922,-2.9125,0;-.1728,-3.4695,0;1.9076,-3.4695,0;2.227,-2.9125,0;.2514,-6.4408,0;-.2486,-5.5748,0;-.4316,-6.2578,0;1.4834,-6.4408,0;1.9834,-5.5748,0;2.1664,-6.2578,0;2.3535,1.9363,0;2.851,1.0689,0;3.4712,2.5001,0;

Duplicates DB04478

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04478.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04478.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04478.sdf

Formula	C₁₁H₁₉N₅O₃S
MW	301.36
InChIKey	XDTHNROWHAAVPJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.17
logP	-0.019
PSA	98.25
MR	81.0868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.71643
PM7_Total_Energy_ev	-3600.27521
PM7_Electronic_Energy_ev	-25300.23242
PM7_Dipole_Debye	2.38426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	307.46
PM7_COSMO_Volue_cubic_ang	342.76
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.662839523699154
OPENEYE_Name	4-[2-(hydroxymethyl)pyrimidin-4-yl]-~{N},~{N}-dimethyl-piperazine-1-sulfonamide
SMILES	c1cnc(nc1N2CCN(CC2)S(=O)(=O)N(C)C)CO
Canonical_SMILES	OCc1nccc(n1)N1CCN(CC1)S(=O)(=O)N(C)C
InChI	1/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3
InChI_3D	1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3
AuxInfo	1/0/N:9,10,1,2,5,6,7,8,11,4,3,12,13,16,14,15,19,17,18,20/E:(1,2)(5,6)(7,8)(18,19)/CRV:20.6/rA:39nCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;;;s4;s2d4;d3s4;s3s5s6;s7s8;s9s10;;;s11;s15s16d17d18;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;0,-1.9952,0;1.7348,-1.9952,0;0,-3.0003,0;1.7348,-3.0003,0;.0014,-6.0078,0;1.7334,-6.0078,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;.8674,-3.5078,0;.8674,-5.5078,0;-.1326,-4.5078,0;1.8674,-4.5078,0;3.4697,2.0001,0;.8674,-4.5078,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1701,-1.525,0;-.4925,-2.0816,0;2.2273,-2.0816,0;1.9049,-1.525,0;-.4922,-2.9125,0;-.1728,-3.4695,0;1.9076,-3.4695,0;2.227,-2.9125,0;.2514,-6.4408,0;-.2486,-5.5748,0;-.4316,-6.2578,0;1.4834,-6.4408,0;1.9834,-5.5748,0;2.1664,-6.2578,0;2.3535,1.9363,0;2.851,1.0689,0;3.4712,2.5001,0;
Duplicates	DB04478
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04478.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04478.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04478.sdf