CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31314_s0_t0 (9296)

Formula C₁₄H₂₂N₂O₃

MW 266.34

InChIKey DVEQCIBLXRSYPH-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 4

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 2.76

logP 2.4706

PSA 66.48

MR 79.7007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.22381

PM7_Total_Energy_ev -3276.97276

PM7_Electronic_Energy_ev -23959.94649

PM7_Dipole_Debye 1.71009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.515

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 293.17

PM7_COSMO_Volue_cubic_ang 329.74

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 10.515

PM7_Energy_Gap_ev 10.042

PM7_Global_Hardness_ev 5.021

PM7_Global_Softness_ev 0.19916351324437362

PM7_Chemical_Potential_ev -5.494

PM7_Electronigativity_ev 5.494

PM7_Back_Donation_Energy_ev -1.25525

PM7_Electrophilicity_ev 3.005779326827325

OPENEYE_Name (5~{S})-5-butyl-1-cyclohexyl-hexahydropyrimidine-2,4,6-trione

SMILES C1(=O)C(C(=O)N(C(=O)N1)C2CCCCC2)CCCC

Canonical_SMILES CCCC[C@H]1C(=O)NC(=O)N(C1=O)C1CCCCC1

InChI 1/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19)/f/h15H

InChI_3D 1S/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19)/t11-/m0/s1

AuxInfo 1/1/N:11,13,14,4,5,6,7,8,12,10,9,1,2,3,15,16,17,18,19/E:(5,6)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s2;s7s8;;s9;s11;s12s13;s1s3;s2s3s10;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9304,-2.7685,0;2.9456,-2.5945,0;4.578,-2.0065,0;2.605,-1.6487,0;4.2373,-1.0608,0;;3.2491,-.8771,0;-1.6164,-4.4665,0;-.5955,-1.6456,0;-1.2761,-3.5262,0;-.9358,-2.5859,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;4.3623,-3.0204,0;3.7583,-3.238,0;2.9449,-3.0945,0;2.453,-2.6801,0;5.0121,-1.7584,0;4.8973,-2.3912,0;2.1716,-1.8981,0;2.2834,-1.2659,0;4.241,-.5608,0;4.7302,-.9766,0;-.4925,.0864,0;3.4226,-.4082,0;-1.1462,-4.6367,0;-2.0865,-4.2964,0;-1.7865,-4.9367,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.7462,-3.3561,0;-.8059,-3.6963,0;-.4656,-2.756,0;-1.4059,-2.4157,0;.8674,2.0126,0;

Duplicates ChEBI31314_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31314_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31314_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31314_s0_t0.sdf

Formula	C₁₄H₂₂N₂O₃
MW	266.34
InChIKey	DVEQCIBLXRSYPH-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	4
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	2.76
logP	2.4706
PSA	66.48
MR	79.7007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.22381
PM7_Total_Energy_ev	-3276.97276
PM7_Electronic_Energy_ev	-23959.94649
PM7_Dipole_Debye	1.71009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.515
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	293.17
PM7_COSMO_Volue_cubic_ang	329.74
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	10.515
PM7_Energy_Gap_ev	10.042
PM7_Global_Hardness_ev	5.021
PM7_Global_Softness_ev	0.19916351324437362
PM7_Chemical_Potential_ev	-5.494
PM7_Electronigativity_ev	5.494
PM7_Back_Donation_Energy_ev	-1.25525
PM7_Electrophilicity_ev	3.005779326827325
OPENEYE_Name	(5~{S})-5-butyl-1-cyclohexyl-hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)N(C(=O)N1)C2CCCCC2)CCCC
Canonical_SMILES	CCCC[C@H]1C(=O)NC(=O)N(C1=O)C1CCCCC1
InChI	1/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19)/f/h15H
InChI_3D	1S/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19)/t11-/m0/s1
AuxInfo	1/1/N:11,13,14,4,5,6,7,8,12,10,9,1,2,3,15,16,17,18,19/E:(5,6)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s2;s7s8;;s9;s11;s12s13;s1s3;s2s3s10;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9304,-2.7685,0;2.9456,-2.5945,0;4.578,-2.0065,0;2.605,-1.6487,0;4.2373,-1.0608,0;;3.2491,-.8771,0;-1.6164,-4.4665,0;-.5955,-1.6456,0;-1.2761,-3.5262,0;-.9358,-2.5859,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;4.3623,-3.0204,0;3.7583,-3.238,0;2.9449,-3.0945,0;2.453,-2.6801,0;5.0121,-1.7584,0;4.8973,-2.3912,0;2.1716,-1.8981,0;2.2834,-1.2659,0;4.241,-.5608,0;4.7302,-.9766,0;-.4925,.0864,0;3.4226,-.4082,0;-1.1462,-4.6367,0;-2.0865,-4.2964,0;-1.7865,-4.9367,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.7462,-3.3561,0;-.8059,-3.6963,0;-.4656,-2.756,0;-1.4059,-2.4157,0;.8674,2.0126,0;
Duplicates	ChEBI31314_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31314_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31314_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31314_s0_t0.sdf