CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07184 (6574)

Formula C₁₆H₂₆N₂O₃S

MW 326.45

InChIKey JKXLRLDPSLZEDD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.0788

PSA 89.39

MR 91.5057

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.86387

PM7_Total_Energy_ev -3752.5469

PM7_Electronic_Energy_ev -30239.78049

PM7_Dipole_Debye 5.83113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 339.45

PM7_COSMO_Volue_cubic_ang 407.55

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -4.9665

PM7_Electronigativity_ev 4.9665

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 2.99673457052606

OPENEYE_Name 6-cyclohexylsulfanyl-1-(ethoxymethyl)-5-isopropyl-pyrimidine-2,4-dione

SMILES c1(c(n(c(=O)[nH]c1=O)COCC)SC2CCCCC2)C(C)C

Canonical_SMILES CCOCn1c(=O)[nH]c(=O)c(c1SC1CCCCC1)C(C)C

InChI 1/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)/f/h17H

InChI_3D 1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)

AuxInfo 1/1/N:11,12,13,14,5,6,7,8,9,15,16,10,1,3,2,4,17,18,19,20,21,22/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8s9;;;;s11;;s1s12s13;s3s4;s2s4s15;d3;d4;s14s15;s2s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.8228,5.1595,0;-3.163,4.2191,0;-1.8394,5.3408,0;-2.5132,3.4522,0;-1.1895,4.5739,0;-1.5231,3.6257,0;.8674,5.5126,0;-.3641,-1.3665,0;-1.3665,.3641,0;.8674,4.5126,0;.8674,2.5126,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,3.5126,0;-1.5181,1.8757,0;-2.8258,5.6595,0;-3.3156,5.2444,0;-3.5968,4.4678,0;-3.4829,3.8348,0;-1.4078,5.5933,0;-2.0136,5.8094,0;-2.9455,3.201,0;-2.3417,2.9825,0;-.7543,4.3277,0;-.8708,4.9591,0;-1.0301,3.5422,0;.3674,5.5126,0;1.3674,5.5126,0;.8674,6.0126,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6171,.7968,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-1.298,-.7518,0;2.1675,-.2506,0;

Duplicates DB07184

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07184.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07184.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07184.sdf

Formula	C₁₆H₂₆N₂O₃S
MW	326.45
InChIKey	JKXLRLDPSLZEDD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.0788
PSA	89.39
MR	91.5057
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.86387
PM7_Total_Energy_ev	-3752.5469
PM7_Electronic_Energy_ev	-30239.78049
PM7_Dipole_Debye	5.83113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	339.45
PM7_COSMO_Volue_cubic_ang	407.55
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-4.9665
PM7_Electronigativity_ev	4.9665
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	2.99673457052606
OPENEYE_Name	6-cyclohexylsulfanyl-1-(ethoxymethyl)-5-isopropyl-pyrimidine-2,4-dione
SMILES	c1(c(n(c(=O)[nH]c1=O)COCC)SC2CCCCC2)C(C)C
Canonical_SMILES	CCOCn1c(=O)[nH]c(=O)c(c1SC1CCCCC1)C(C)C
InChI	1/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)/f/h17H
InChI_3D	1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)
AuxInfo	1/1/N:11,12,13,14,5,6,7,8,9,15,16,10,1,3,2,4,17,18,19,20,21,22/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8s9;;;;s11;;s1s12s13;s3s4;s2s4s15;d3;d4;s14s15;s2s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.8228,5.1595,0;-3.163,4.2191,0;-1.8394,5.3408,0;-2.5132,3.4522,0;-1.1895,4.5739,0;-1.5231,3.6257,0;.8674,5.5126,0;-.3641,-1.3665,0;-1.3665,.3641,0;.8674,4.5126,0;.8674,2.5126,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,3.5126,0;-1.5181,1.8757,0;-2.8258,5.6595,0;-3.3156,5.2444,0;-3.5968,4.4678,0;-3.4829,3.8348,0;-1.4078,5.5933,0;-2.0136,5.8094,0;-2.9455,3.201,0;-2.3417,2.9825,0;-.7543,4.3277,0;-.8708,4.9591,0;-1.0301,3.5422,0;.3674,5.5126,0;1.3674,5.5126,0;.8674,6.0126,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6171,.7968,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-1.298,-.7518,0;2.1675,-.2506,0;
Duplicates	DB07184
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07184.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07184.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07184.sdf