CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07892 (7398)

Formula C₁₄H₁₆N₂O₄S

MW 308.35

InChIKey HDMHBHNRWDNNCD-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 0.9626

PSA 109.62

MR 79.9765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.78621

PM7_Total_Energy_ev -3665.78992

PM7_Electronic_Energy_ev -25603.60267

PM7_Dipole_Debye 4.0492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 310.48

PM7_COSMO_Volue_cubic_ang 355.79

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 2.9950228788440163

OPENEYE_Name 1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-pyrimidine-2,4-dione

SMILES c1ccc(cc1)Sc2c(c(=O)[nH]c(=O)n2COCCO)C

Canonical_SMILES OCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O

InChI 1/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)/f/h15H

InChI_3D 1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)

AuxInfo 1/1/N:11,1,2,3,4,5,12,13,14,7,6,9,8,10,15,16,19,17,18,20,21/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;s12;;s9s10;s8s10s14;d9;d10;s12;s13s14;s6s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s19;/rC:-4.7692,-.0139,0;-3.9032,-.5139,0;-4.775,.9861,0;-3.0341,-.0088,0;-3.9059,1.4912,0;-3.0311,.9963,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,5.5126,0;.8674,4.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,6.5126,0;.8674,3.5126,0;-1.5181,1.8757,0;-5.2015,-.2651,0;-3.9025,-1.0139,0;-5.2091,1.2342,0;-2.6011,-.2588,0;-3.9089,1.9912,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,2.5126,0;1.3674,2.5126,0;2.1675,-.2506,0;.4344,6.7626,0;

Duplicates DB07892

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07892.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07892.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07892.sdf

Formula	C₁₄H₁₆N₂O₄S
MW	308.35
InChIKey	HDMHBHNRWDNNCD-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	0.9626
PSA	109.62
MR	79.9765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.78621
PM7_Total_Energy_ev	-3665.78992
PM7_Electronic_Energy_ev	-25603.60267
PM7_Dipole_Debye	4.0492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	310.48
PM7_COSMO_Volue_cubic_ang	355.79
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	2.9950228788440163
OPENEYE_Name	1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-pyrimidine-2,4-dione
SMILES	c1ccc(cc1)Sc2c(c(=O)[nH]c(=O)n2COCCO)C
Canonical_SMILES	OCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
InChI	1/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)/f/h15H
InChI_3D	1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
AuxInfo	1/1/N:11,1,2,3,4,5,12,13,14,7,6,9,8,10,15,16,19,17,18,20,21/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;s12;;s9s10;s8s10s14;d9;d10;s12;s13s14;s6s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s19;/rC:-4.7692,-.0139,0;-3.9032,-.5139,0;-4.775,.9861,0;-3.0341,-.0088,0;-3.9059,1.4912,0;-3.0311,.9963,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,5.5126,0;.8674,4.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,6.5126,0;.8674,3.5126,0;-1.5181,1.8757,0;-5.2015,-.2651,0;-3.9025,-1.0139,0;-5.2091,1.2342,0;-2.6011,-.2588,0;-3.9089,1.9912,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,2.5126,0;1.3674,2.5126,0;2.1675,-.2506,0;.4344,6.7626,0;
Duplicates	DB07892
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07892.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07892.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07892.sdf