CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13805 (11600)

Formula C₁₄H₁₈N₂O₃

MW 262.31

InChIKey MKELYWOVSPVORM-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

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 1.18

logP 2.1528

PSA 75.27

MR 76.7584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.82734

PM7_Total_Energy_ev -3222.09546

PM7_Electronic_Energy_ev -23525.32276

PM7_Dipole_Debye 1.67649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.843

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 262.07

PM7_COSMO_Volue_cubic_ang 313.95

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 9.843

PM7_Energy_Gap_ev 9.267

PM7_Global_Hardness_ev 4.6335

PM7_Global_Softness_ev 0.21581957483543757

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -1.158375

PM7_Electrophilicity_ev 2.928551877630301

OPENEYE_Name 5-[(1~{S},5~{R})-3-bicyclo[3.2.1]oct-2-enyl]-5-ethyl-hexahydropyrimidine-2,4,6-trione

SMILES C1=C(CC2CCC1C2)C3(C(=O)NC(=O)NC3=O)CC

Canonical_SMILES CCC1(C(=O)NC(=O)NC1=O)C1=C[C@@H]2C[C@H](C1)CC2

InChI 1/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)/f/h15-16H

InChI_3D 1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)/t8-,9+/m0/s1

AuxInfo 1/1/N:13,14,7,8,9,1,6,10,11,2,3,4,5,12,15,16,17,18,19/E:(11,12)(15,16)(17,18)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s2;;s7;;s1s7s9;s6s8s9;s2s3s4;;s12s13;s3s5;s4s5;d3;d4;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s15;s16;/rC:-2.0653,1.2421,0;-1.7237,.3023,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3678,-.4689,0;-4.0553,1.2178,0;-4.2255,.2267,0;-2.6053,.5158,0;-3.0555,1.4172,0;-3.3581,-.2938,0;;-.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;-1.7437,1.625,0;-2.5386,-.9389,0;-1.9345,-.7183,0;-4.0925,1.7165,0;-4.5547,1.2417,0;-4.7041,.3714,0;-4.428,-.2304,0;-2.2823,.1341,0;-2.1878,.7909,0;-3.061,1.9172,0;-3.5331,-.7622,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB13805

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13805.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13805.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13805.sdf

Formula	C₁₄H₁₈N₂O₃
MW	262.31
InChIKey	MKELYWOVSPVORM-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
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	1.18
logP	2.1528
PSA	75.27
MR	76.7584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.82734
PM7_Total_Energy_ev	-3222.09546
PM7_Electronic_Energy_ev	-23525.32276
PM7_Dipole_Debye	1.67649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.843
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	262.07
PM7_COSMO_Volue_cubic_ang	313.95
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	9.843
PM7_Energy_Gap_ev	9.267
PM7_Global_Hardness_ev	4.6335
PM7_Global_Softness_ev	0.21581957483543757
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-1.158375
PM7_Electrophilicity_ev	2.928551877630301
OPENEYE_Name	5-[(1~{S},5~{R})-3-bicyclo[3.2.1]oct-2-enyl]-5-ethyl-hexahydropyrimidine-2,4,6-trione
SMILES	C1=C(CC2CCC1C2)C3(C(=O)NC(=O)NC3=O)CC
Canonical_SMILES	CCC1(C(=O)NC(=O)NC1=O)C1=C[C@@H]2C[C@H](C1)CC2
InChI	1/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)/f/h15-16H
InChI_3D	1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)/t8-,9+/m0/s1
AuxInfo	1/1/N:13,14,7,8,9,1,6,10,11,2,3,4,5,12,15,16,17,18,19/E:(11,12)(15,16)(17,18)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s2;;s7;;s1s7s9;s6s8s9;s2s3s4;;s12s13;s3s5;s4s5;d3;d4;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s15;s16;/rC:-2.0653,1.2421,0;-1.7237,.3023,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3678,-.4689,0;-4.0553,1.2178,0;-4.2255,.2267,0;-2.6053,.5158,0;-3.0555,1.4172,0;-3.3581,-.2938,0;;-.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;-1.7437,1.625,0;-2.5386,-.9389,0;-1.9345,-.7183,0;-4.0925,1.7165,0;-4.5547,1.2417,0;-4.7041,.3714,0;-4.428,-.2304,0;-2.2823,.1341,0;-2.1878,.7909,0;-3.061,1.9172,0;-3.5331,-.7622,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB13805
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13805.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13805.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13805.sdf