CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13770_s0 (11554)

Formula C₁₁H₁₆N₂O₃

MW 224.26

InChIKey KGKJZEKQJQQOTD-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.6186

PSA 75.27

MR 66.5654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.56767

PM7_Total_Energy_ev -2826.28852

PM7_Electronic_Energy_ev -18326.47935

PM7_Dipole_Debye 1.60827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.802

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 246.76

PM7_COSMO_Volue_cubic_ang 276.65

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 10.802

PM7_Energy_Gap_ev 10.099

PM7_Global_Hardness_ev 5.0495

PM7_Global_Softness_ev 0.19803940984255866

PM7_Chemical_Potential_ev -5.7525

PM7_Electronigativity_ev 5.7525

PM7_Back_Donation_Energy_ev -1.262375

PM7_Electrophilicity_ev 3.2766864293494407

OPENEYE_Name 5-[(1~{R})-1-methylbutyl]-5-vinyl-hexahydropyrimidine-2,4,6-trione

SMILES C1(=O)C(C(=O)NC(=O)N1)(C=C)C(C)CCC

Canonical_SMILES CCC[C@H](C1(C=C)C(=O)NC(=O)NC1=O)C

InChI 1/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)/f/h12-13H

InChI_3D 1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)/t7-/m1/s1

AuxInfo 1/1/N:7,4,8,9,5,10,11,1,2,3,6,12,13,14,15,16/E:(8,9)(12,13)(14,15)/F:m/E:m/rA:32cCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;;d4;s1s2s5;;;s7;s9;s6s8s10;s1s3;s2s3;d1;d2;d3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3658,-.4643,0;-1.7237,.3023,0;;-1.6164,-4.4665,0;.3448,-1.9858,0;-1.2761,-3.5262,0;-.9358,-2.5859,0;-.5955,-1.6456,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.8583,-.378,0;-2.1943,-.934,0;-1.8951,.772,0;-1.1462,-4.6367,0;-2.0865,-4.2964,0;-1.7865,-4.9367,0;.515,-1.5157,0;.815,-2.156,0;.1747,-2.456,0;-.8059,-3.6963,0;-1.7462,-3.3561,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.0657,-1.4754,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB13770_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13770_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13770_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13770_s0.sdf

Formula	C₁₁H₁₆N₂O₃
MW	224.26
InChIKey	KGKJZEKQJQQOTD-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.6186
PSA	75.27
MR	66.5654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.56767
PM7_Total_Energy_ev	-2826.28852
PM7_Electronic_Energy_ev	-18326.47935
PM7_Dipole_Debye	1.60827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.802
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	246.76
PM7_COSMO_Volue_cubic_ang	276.65
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	10.802
PM7_Energy_Gap_ev	10.099
PM7_Global_Hardness_ev	5.0495
PM7_Global_Softness_ev	0.19803940984255866
PM7_Chemical_Potential_ev	-5.7525
PM7_Electronigativity_ev	5.7525
PM7_Back_Donation_Energy_ev	-1.262375
PM7_Electrophilicity_ev	3.2766864293494407
OPENEYE_Name	5-[(1~{R})-1-methylbutyl]-5-vinyl-hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(C=C)C(C)CCC
Canonical_SMILES	CCC[C@H](C1(C=C)C(=O)NC(=O)NC1=O)C
InChI	1/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)/f/h12-13H
InChI_3D	1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)/t7-/m1/s1
AuxInfo	1/1/N:7,4,8,9,5,10,11,1,2,3,6,12,13,14,15,16/E:(8,9)(12,13)(14,15)/F:m/E:m/rA:32cCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;;d4;s1s2s5;;;s7;s9;s6s8s10;s1s3;s2s3;d1;d2;d3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3658,-.4643,0;-1.7237,.3023,0;;-1.6164,-4.4665,0;.3448,-1.9858,0;-1.2761,-3.5262,0;-.9358,-2.5859,0;-.5955,-1.6456,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.8583,-.378,0;-2.1943,-.934,0;-1.8951,.772,0;-1.1462,-4.6367,0;-2.0865,-4.2964,0;-1.7865,-4.9367,0;.515,-1.5157,0;.815,-2.156,0;.1747,-2.456,0;-.8059,-3.6963,0;-1.7462,-3.3561,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.0657,-1.4754,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB13770_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13770_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13770_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13770_s0.sdf