CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14921 (12116)

Formula C₁₅H₁₉N₃O₂

MW 273.33

InChIKey RLCLASQCAPXVLM-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.3636

PSA 66.89

MR 80.7984

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.68932

PM7_Total_Energy_ev -3248.80347

PM7_Electronic_Energy_ev -23465.9837

PM7_Dipole_Debye 6.19705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 303.22

PM7_COSMO_Volue_cubic_ang 340.66

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 2.5313498738676756

OPENEYE_Name 3-isopropyl-6-[[(1~{S})-1-phenylethyl]amino]-1~{H}-pyrimidine-2,4-dione

SMILES c1ccc(cc1)C(C)Nc2cc(=O)n(c(=O)[nH]2)C(C)C

Canonical_SMILES C[C@@H](c1ccccc1)Nc1cc(=O)n(c(=O)[nH]1)C(C)C

InChI 1/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/f/h17H

InChI_3D 1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1

AuxInfo 1/1/N:12,13,11,1,2,3,4,5,7,15,14,6,8,9,10,18,16,17,19,20/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;;s6s11;s12s13;s8s10;s9s10s15;s8s14;d9;d10;s1;s2;s3;s4;s5;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s18;/rC:-4.9832,-.8895,0;-4.989,.1105,0;-4.1172,-1.3895,0;-4.1199,.6156,0;-3.2481,-.8844,0;-3.2451,.1207,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.2345,1.8647,0;3.7503,-.0118,0;2.7479,-1.7424,0;-1.732,1.0001,0;3.2491,-.8771,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.4155,-1.1408,0;-5.4231,.3586,0;-4.1164,-1.8895,0;-4.1228,1.1156,0;-2.8151,-1.1344,0;-.4327,-.2506,0;-2.6668,1.6134,0;-1.8023,2.1159,0;-2.4858,2.297,0;4.183,-.2624,0;3.3177,.2388,0;4.0009,.4209,0;2.3153,-1.4918,0;3.1806,-1.993,0;2.4973,-2.1751,0;-1.4808,.5678,0;3.6818,-1.1277,0;.8674,2.0126,0;-.8689,2.0026,0;

Duplicates DB14921

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14921.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14921.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14921.sdf

Formula	C₁₅H₁₉N₃O₂
MW	273.33
InChIKey	RLCLASQCAPXVLM-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.3636
PSA	66.89
MR	80.7984
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.68932
PM7_Total_Energy_ev	-3248.80347
PM7_Electronic_Energy_ev	-23465.9837
PM7_Dipole_Debye	6.19705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	303.22
PM7_COSMO_Volue_cubic_ang	340.66
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	2.5313498738676756
OPENEYE_Name	3-isopropyl-6-[[(1~{S})-1-phenylethyl]amino]-1~{H}-pyrimidine-2,4-dione
SMILES	c1ccc(cc1)C(C)Nc2cc(=O)n(c(=O)[nH]2)C(C)C
Canonical_SMILES	C[C@@H](c1ccccc1)Nc1cc(=O)n(c(=O)[nH]1)C(C)C
InChI	1/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/f/h17H
InChI_3D	1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1
AuxInfo	1/1/N:12,13,11,1,2,3,4,5,7,15,14,6,8,9,10,18,16,17,19,20/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;;s6s11;s12s13;s8s10;s9s10s15;s8s14;d9;d10;s1;s2;s3;s4;s5;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s18;/rC:-4.9832,-.8895,0;-4.989,.1105,0;-4.1172,-1.3895,0;-4.1199,.6156,0;-3.2481,-.8844,0;-3.2451,.1207,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.2345,1.8647,0;3.7503,-.0118,0;2.7479,-1.7424,0;-1.732,1.0001,0;3.2491,-.8771,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.4155,-1.1408,0;-5.4231,.3586,0;-4.1164,-1.8895,0;-4.1228,1.1156,0;-2.8151,-1.1344,0;-.4327,-.2506,0;-2.6668,1.6134,0;-1.8023,2.1159,0;-2.4858,2.297,0;4.183,-.2624,0;3.3177,.2388,0;4.0009,.4209,0;2.3153,-1.4918,0;3.1806,-1.993,0;2.4973,-2.1751,0;-1.4808,.5678,0;3.6818,-1.1277,0;.8674,2.0126,0;-.8689,2.0026,0;
Duplicates	DB14921
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14921.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14921.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14921.sdf