CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01355_s0 (1546)

Formula C₁₂H₁₆N₂O₃

MW 236.27

InChIKey UYXAWHWODHRRMR-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.468

PSA 66.48

MR 69.3527

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.96259

PM7_Total_Energy_ev -2949.3496

PM7_Electronic_Energy_ev -19914.69963

PM7_Dipole_Debye 1.67464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 246.64

PM7_COSMO_Volue_cubic_ang 281.18

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 2.827282216355996

OPENEYE_Name (5~{S})-5-(cyclohexen-1-yl)-1,5-dimethyl-hexahydropyrimidine-2,4,6-trione

SMILES C1=C(CCCC1)C2(C(=O)NC(=O)N(C2=O)C)C

Canonical_SMILES O=C1NC(=O)[C@](C(=O)N1C)(C)C1=CCCCC1

InChI 1/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/f/h13H

InChI_3D 1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/t12-/m0/s1

AuxInfo 1/1/N:11,12,8,6,9,1,7,2,3,4,5,10,13,14,15,16,17/F:m/rA:33cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;s6;s7s8;s2s3s4;s10;;s3s5;s4s5s12;d3;d4;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;/rC:.0476,-2.4114,0;-.5955,-1.6456,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.2886,-3.3532,0;-1.5849,-1.8234,0;-1.2779,-3.531,0;-1.9311,-2.767,0;;-1.7237,.3023,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.5397,-2.3229,0;-.2865,-3.8532,0;.2043,-3.4374,0;-1.5855,-1.3234,0;-2.0772,-1.7362,0;-1.7091,-3.7841,0;-1.1045,-4,0;-2.3644,-2.5176,0;-2.2505,-3.1517,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.2162,.3887,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;.8674,2.0126,0;

Duplicates DB01355_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01355_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01355_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01355_s0.sdf

Formula	C₁₂H₁₆N₂O₃
MW	236.27
InChIKey	UYXAWHWODHRRMR-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.468
PSA	66.48
MR	69.3527
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.96259
PM7_Total_Energy_ev	-2949.3496
PM7_Electronic_Energy_ev	-19914.69963
PM7_Dipole_Debye	1.67464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	246.64
PM7_COSMO_Volue_cubic_ang	281.18
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	2.827282216355996
OPENEYE_Name	(5~{S})-5-(cyclohexen-1-yl)-1,5-dimethyl-hexahydropyrimidine-2,4,6-trione
SMILES	C1=C(CCCC1)C2(C(=O)NC(=O)N(C2=O)C)C
Canonical_SMILES	O=C1NC(=O)[C@](C(=O)N1C)(C)C1=CCCCC1
InChI	1/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/f/h13H
InChI_3D	1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/t12-/m0/s1
AuxInfo	1/1/N:11,12,8,6,9,1,7,2,3,4,5,10,13,14,15,16,17/F:m/rA:33cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;s6;s7s8;s2s3s4;s10;;s3s5;s4s5s12;d3;d4;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;/rC:.0476,-2.4114,0;-.5955,-1.6456,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.2886,-3.3532,0;-1.5849,-1.8234,0;-1.2779,-3.531,0;-1.9311,-2.767,0;;-1.7237,.3023,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.5397,-2.3229,0;-.2865,-3.8532,0;.2043,-3.4374,0;-1.5855,-1.3234,0;-2.0772,-1.7362,0;-1.7091,-3.7841,0;-1.1045,-4,0;-2.3644,-2.5176,0;-2.2505,-3.1517,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.2162,.3887,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;.8674,2.0126,0;
Duplicates	DB01355_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01355_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01355_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01355_s0.sdf