CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00418_s0 (417)

Formula C₁₂H₁₈N₂O₃

MW 238.29

InChIKey KQPKPCNLIDLUMF-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

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 1.66

logP 2.0087

PSA 75.27

MR 71.3724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.5299

PM7_Total_Energy_ev -2976.23998

PM7_Electronic_Energy_ev -20348.36287

PM7_Dipole_Debye 2.26682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.416

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 261.95

PM7_COSMO_Volue_cubic_ang 296.94

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 10.416

PM7_Energy_Gap_ev 9.746

PM7_Global_Hardness_ev 4.873

PM7_Global_Softness_ev 0.20521239482864764

PM7_Chemical_Potential_ev -5.543

PM7_Electronigativity_ev 5.543

PM7_Back_Donation_Energy_ev -1.21825

PM7_Electrophilicity_ev 3.15255992201929

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

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

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

InChI 1/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/f/h13-14H

InChI_3D 1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m1/s1

AuxInfo 1/1/N:7,4,8,10,5,11,9,12,1,2,3,6,13,14,15,16,17/E:(9,10)(13,14)(15,16)/F:m/E:m/rA:35cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;;s5s6;s7;s10;s6s8s11;s1s3;s2s3;d1;d2;d3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.9203,-2.7613,0;-.9358,-2.5859,0;;-4.6786,.8205,0;-1.8964,-.6827,0;-.5955,-1.6456,0;-3.6936,.6478,0;-2.7087,.475,0;-1.7237,.3023,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.2424,-2.3789,0;-2.0904,-3.2315,0;-.6137,-2.9683,0;-4.765,.328,0;-4.5922,1.313,0;-5.1711,.9069,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-3.78,.1553,0;-3.6073,1.1403,0;-2.795,-.0174,0;-2.6223,.9675,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB00418_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00418_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00418_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00418_s0.sdf

Formula	C₁₂H₁₈N₂O₃
MW	238.29
InChIKey	KQPKPCNLIDLUMF-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
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	1.66
logP	2.0087
PSA	75.27
MR	71.3724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.5299
PM7_Total_Energy_ev	-2976.23998
PM7_Electronic_Energy_ev	-20348.36287
PM7_Dipole_Debye	2.26682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.416
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	261.95
PM7_COSMO_Volue_cubic_ang	296.94
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	10.416
PM7_Energy_Gap_ev	9.746
PM7_Global_Hardness_ev	4.873
PM7_Global_Softness_ev	0.20521239482864764
PM7_Chemical_Potential_ev	-5.543
PM7_Electronigativity_ev	5.543
PM7_Back_Donation_Energy_ev	-1.21825
PM7_Electrophilicity_ev	3.15255992201929
OPENEYE_Name	5-allyl-5-[(1~{R})-1-methylbutyl]hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(CC=C)C(C)CCC
Canonical_SMILES	CCC[C@H](C1(CC=C)C(=O)NC(=O)NC1=O)C
InChI	1/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/f/h13-14H
InChI_3D	1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m1/s1
AuxInfo	1/1/N:7,4,8,10,5,11,9,12,1,2,3,6,13,14,15,16,17/E:(9,10)(13,14)(15,16)/F:m/E:m/rA:35cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;;s5s6;s7;s10;s6s8s11;s1s3;s2s3;d1;d2;d3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.9203,-2.7613,0;-.9358,-2.5859,0;;-4.6786,.8205,0;-1.8964,-.6827,0;-.5955,-1.6456,0;-3.6936,.6478,0;-2.7087,.475,0;-1.7237,.3023,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.2424,-2.3789,0;-2.0904,-3.2315,0;-.6137,-2.9683,0;-4.765,.328,0;-4.5922,1.313,0;-5.1711,.9069,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-3.78,.1553,0;-3.6073,1.1403,0;-2.795,-.0174,0;-2.6223,.9675,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB00418_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00418_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00418_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00418_s0.sdf