CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08966_s0 (8589)

Formula C₁₇H₂₆N₄O₃S₂

MW 398.54

InChIKey JTLXCMOFVBXEKD-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 3.717

PSA 152.17

MR 107.571

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.72501

PM7_Total_Energy_ev -4423.57787

PM7_Electronic_Energy_ev -38346.30584

PM7_Dipole_Debye 2.59767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 373.38

PM7_COSMO_Volue_cubic_ang 481.18

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.968

PM7_Electronigativity_ev 4.968

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 3.1945410302873416

OPENEYE_Name ~{N}-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-~{N}-[(~{E})-4-hydroxy-1-methyl-2-[[(2~{R})-tetrahydrofuran-2-yl]methyldisulfanyl]but-1-enyl]formamide

SMILES c1c(c(nc(n1)C)N)CN(C=O)C(=C(CCO)SSCC2CCCO2)C

Canonical_SMILES OCC/C(=C(N(Cc1cnc(nc1N)C)C=O)/C)/SSC[C@H]1CCCO1

InChI 1/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/f/h18H2

InChI_3D 1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+/t15-/m1/s1

AuxInfo 1/1/N:13,12,8,9,15,17,10,1,14,16,5,6,4,2,11,7,3,20,18,19,21,24,22,23,26,25/F:m/rA:52cCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;w6;;s8;s8;s9;s4;s6;s2;s7;s11;s15;s1d4;d3s4;s3;s5s6s14;d5;s10s11;s17;s7;s16s25;s1;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s24;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.7293,-2.0024,0;-2.5974,-.5036,0;-3.4627,-1.0048,0;-7.6693,3.1767,0;-7.6668,2.1752,0;-6.7182,3.4855,0;-6.7143,1.8657,0;2.6023,1.5026,0;-2.5988,.4964,0;-.8653,-.5012,0;-3.4613,-2.0048,0;-5.1975,.9928,0;-3.4599,-3.0048,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-.8626,-2.5012,0;-6.1255,2.6797,0;-3.4586,-4.0048,0;-4.3294,-.506,0;-4.3308,.494,0;-.4337,1.2538,0;-2.162,-2.253,0;-8.1665,3.1236,0;-7.7736,3.6657,0;-7.7704,1.686,0;-8.1642,2.2266,0;-6.9225,3.9419,0;-6.2862,3.7372,0;-6.9173,1.4088,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-3.0988,.4957,0;-2.0988,.4971,0;-2.5995,.9964,0;-.6147,-.9339,0;-1.1159,-.0685,0;-2.9613,-2.0041,0;-3.9613,-2.0055,0;-4.9481,1.4262,0;-5.4469,.5595,0;-2.96,-3.0041,0;-3.9599,-3.0055,0;1.3004,-1.7476,0;.4344,-1.7476,0;-3.0252,-4.2542,0;

Duplicates DB08966_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08966_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08966_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08966_s0.sdf

Formula	C₁₇H₂₆N₄O₃S₂
MW	398.54
InChIKey	JTLXCMOFVBXEKD-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	3.717
PSA	152.17
MR	107.571
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.72501
PM7_Total_Energy_ev	-4423.57787
PM7_Electronic_Energy_ev	-38346.30584
PM7_Dipole_Debye	2.59767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	373.38
PM7_COSMO_Volue_cubic_ang	481.18
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.968
PM7_Electronigativity_ev	4.968
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	3.1945410302873416
OPENEYE_Name	~{N}-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-~{N}-[(~{E})-4-hydroxy-1-methyl-2-[[(2~{R})-tetrahydrofuran-2-yl]methyldisulfanyl]but-1-enyl]formamide
SMILES	c1c(c(nc(n1)C)N)CN(C=O)C(=C(CCO)SSCC2CCCO2)C
Canonical_SMILES	OCC/C(=C(N(Cc1cnc(nc1N)C)C=O)/C)/SSC[C@H]1CCCO1
InChI	1/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/f/h18H2
InChI_3D	1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+/t15-/m1/s1
AuxInfo	1/1/N:13,12,8,9,15,17,10,1,14,16,5,6,4,2,11,7,3,20,18,19,21,24,22,23,26,25/F:m/rA:52cCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;w6;;s8;s8;s9;s4;s6;s2;s7;s11;s15;s1d4;d3s4;s3;s5s6s14;d5;s10s11;s17;s7;s16s25;s1;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s24;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-1.7293,-2.0024,0;-2.5974,-.5036,0;-3.4627,-1.0048,0;-7.6693,3.1767,0;-7.6668,2.1752,0;-6.7182,3.4855,0;-6.7143,1.8657,0;2.6023,1.5026,0;-2.5988,.4964,0;-.8653,-.5012,0;-3.4613,-2.0048,0;-5.1975,.9928,0;-3.4599,-3.0048,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-.8626,-2.5012,0;-6.1255,2.6797,0;-3.4586,-4.0048,0;-4.3294,-.506,0;-4.3308,.494,0;-.4337,1.2538,0;-2.162,-2.253,0;-8.1665,3.1236,0;-7.7736,3.6657,0;-7.7704,1.686,0;-8.1642,2.2266,0;-6.9225,3.9419,0;-6.2862,3.7372,0;-6.9173,1.4088,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-3.0988,.4957,0;-2.0988,.4971,0;-2.5995,.9964,0;-.6147,-.9339,0;-1.1159,-.0685,0;-2.9613,-2.0041,0;-3.9613,-2.0055,0;-4.9481,1.4262,0;-5.4469,.5595,0;-2.96,-3.0041,0;-3.9599,-3.0055,0;1.3004,-1.7476,0;.4344,-1.7476,0;-3.0252,-4.2542,0;
Duplicates	DB08966_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08966_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08966_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08966_s0.sdf