CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13084 (10845)

Formula C₁₆H₂₀N₂O₄S₂

MW 368.47

InChIKey SIXLXDIJGIWWFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 2.5708

PSA 157.3

MR 97.7076

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.53391

PM7_Total_Energy_ev -4142.27362

PM7_Electronic_Energy_ev -30570.04015

PM7_Dipole_Debye 7.30524

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 358.73

PM7_COSMO_Volue_cubic_ang 423.87

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 2.7734416796267496

OPENEYE_Name 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methyl-pyridin-3-ol

SMILES c1c(c(c(c(n1)C)O)CO)CSSCc2cnc(c(c2CO)O)C

Canonical_SMILES OCc1c(CSSCc2cnc(c(c2CO)O)C)cnc(c1O)C

InChI 1/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3

InChI_3D 1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3

AuxInfo 1/0/N:11,12,1,2,13,14,15,16,9,10,3,4,5,6,7,8,17,18,21,22,19,20,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:44nCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;d5;d6;s7;s8;s9;s10;s5;s6;s3;s4;s1d9;s2d10;s7;s8;s13;s14;s15;s16s23;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:-.8675,1.5027,0;-6.0674,-.5087,0;-.8675,.4975,0;-5.1954,-1.0088,0;;-5.1954,-2.0088,0;.8675,.4975,0;-6.0586,-2.5138,0;.8675,1.5027,0;-6.9306,-2.0138,0;1.735,2.0001,0;-7.7936,-2.5188,0;0,-1,0;-4.328,-2.5063,0;-1.7328,-.0038,0;-4.3301,-.5075,0;0,2.0104,0;-6.9394,-1.0087,0;1.7328,-.0038,0;-6.0542,-3.5138,0;0,-2,0;-3.4605,-3.0038,0;-2.5981,-.505,0;-3.4648,-.0063,0;-1.3012,1.7514,0;-6.0674,-.0087,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-8.0462,-2.0873,0;-7.5411,-2.9504,0;-8.2252,-2.7714,0;.5,-1,0;-.5,-1,0;-4.5767,-2.94,0;-4.0792,-2.0726,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.0795,-.9402,0;-4.5808,-.0749,0;2.1662,.2456,0;-6.4861,-3.7657,0;.433,-2.25,0;-3.459,-3.5038,0;

Duplicates DB13084

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13084.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13084.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13084.sdf

Formula	C₁₆H₂₀N₂O₄S₂
MW	368.47
InChIKey	SIXLXDIJGIWWFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	2.5708
PSA	157.3
MR	97.7076
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.53391
PM7_Total_Energy_ev	-4142.27362
PM7_Electronic_Energy_ev	-30570.04015
PM7_Dipole_Debye	7.30524
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	358.73
PM7_COSMO_Volue_cubic_ang	423.87
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	2.7734416796267496
OPENEYE_Name	5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methyl-pyridin-3-ol
SMILES	c1c(c(c(c(n1)C)O)CO)CSSCc2cnc(c(c2CO)O)C
Canonical_SMILES	OCc1c(CSSCc2cnc(c(c2CO)O)C)cnc(c1O)C
InChI	1/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3
InChI_3D	1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3
AuxInfo	1/0/N:11,12,1,2,13,14,15,16,9,10,3,4,5,6,7,8,17,18,21,22,19,20,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:44nCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;d5;d6;s7;s8;s9;s10;s5;s6;s3;s4;s1d9;s2d10;s7;s8;s13;s14;s15;s16s23;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:-.8675,1.5027,0;-6.0674,-.5087,0;-.8675,.4975,0;-5.1954,-1.0088,0;;-5.1954,-2.0088,0;.8675,.4975,0;-6.0586,-2.5138,0;.8675,1.5027,0;-6.9306,-2.0138,0;1.735,2.0001,0;-7.7936,-2.5188,0;0,-1,0;-4.328,-2.5063,0;-1.7328,-.0038,0;-4.3301,-.5075,0;0,2.0104,0;-6.9394,-1.0087,0;1.7328,-.0038,0;-6.0542,-3.5138,0;0,-2,0;-3.4605,-3.0038,0;-2.5981,-.505,0;-3.4648,-.0063,0;-1.3012,1.7514,0;-6.0674,-.0087,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-8.0462,-2.0873,0;-7.5411,-2.9504,0;-8.2252,-2.7714,0;.5,-1,0;-.5,-1,0;-4.5767,-2.94,0;-4.0792,-2.0726,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.0795,-.9402,0;-4.5808,-.0749,0;2.1662,.2456,0;-6.4861,-3.7657,0;.433,-2.25,0;-3.459,-3.5038,0;
Duplicates	DB13084
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13084.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13084.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13084.sdf