CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14888 (12098)

Formula C₂₀H₂₄N₂O₃

MW 340.42

InChIKey UCOAKFIVSAVHLC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

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 2.87

logP 2.9178

PSA 71.93

MR 99.2782

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.42345

PM7_Total_Energy_ev -4039.00984

PM7_Electronic_Energy_ev -33904.55315

PM7_Dipole_Debye 5.91742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 359.98

PM7_COSMO_Volue_cubic_ang 429.44

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 3.3015363446630888

OPENEYE_Name 1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-isopropyl-pyrimidine-2,4-dione

SMILES c1c(cc(cc1C)C)C(=O)c2c(c(=O)[nH]c(=O)n2CC3CC3)C(C)C

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)c1n(CC2CC2)c(=O)[nH]c(=O)c1C(C)C

InChI 1/C20H24N2O3/c1-11(2)16-17(18(23)15-8-12(3)7-13(4)9-15)22(10-14-5-6-14)20(25)21-19(16)24/h7-9,11,14H,5-6,10H2,1-4H3,(H,21,24,25)/f/h21H

InChI_3D 1S/C20H24N2O3/c1-11(2)16-17(18(23)15-8-12(3)7-13(4)9-15)22(10-14-5-6-14)20(25)21-19(16)24/h7-9,11,14H,5-6,10H2,1-4H3,(H,21,24,25)

AuxInfo 1/1/N:17,18,15,16,12,13,3,1,2,19,20,5,6,14,4,7,8,11,9,10,21,22,25,23,24/E:(1,2)(3,4)(5,6)(8,9)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;;s4s8;;s12;s12s13;s5;s6;;;s14;s7s17s18;s9s10;s8s10s19;d9;d10;d11;s1;s2;s3;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;/rC:-3.0296,-.0037,0;-3.9038,1.4952,0;-4.7647,-.0111,0;-3.0311,.9963,0;-3.892,-.51,0;-4.775,.9939,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5181,1.8757,0;1.8539,4.4373,0;1.2114,5.2036,0;.8674,4.2626,0;-3.8863,-1.5099,0;-5.6432,1.4902,0;-.3641,-1.3665,0;-1.3665,.3641,0;.8674,2.5126,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.521,2.8757,0;-2.5955,-.2518,0;-3.9045,1.9952,0;-5.1959,-.2643,0;2.287,4.6873,0;2.0251,3.9675,0;.7787,5.454,0;1.5331,5.5864,0;.3751,4.3498,0;-4.3862,-1.5128,0;-3.3863,-1.5071,0;-3.8834,-2.0099,0;-5.3951,1.9243,0;-5.8913,1.0561,0;-6.0773,1.7383,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6171,.7968,0;1.3674,2.5126,0;.3674,2.5126,0;-1.298,-.7518,0;2.1675,-.2506,0;

Duplicates DB14888

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14888.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14888.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14888.sdf

Formula	C₂₀H₂₄N₂O₃
MW	340.42
InChIKey	UCOAKFIVSAVHLC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
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	2.87
logP	2.9178
PSA	71.93
MR	99.2782
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.42345
PM7_Total_Energy_ev	-4039.00984
PM7_Electronic_Energy_ev	-33904.55315
PM7_Dipole_Debye	5.91742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	359.98
PM7_COSMO_Volue_cubic_ang	429.44
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	3.3015363446630888
OPENEYE_Name	1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-isopropyl-pyrimidine-2,4-dione
SMILES	c1c(cc(cc1C)C)C(=O)c2c(c(=O)[nH]c(=O)n2CC3CC3)C(C)C
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)c1n(CC2CC2)c(=O)[nH]c(=O)c1C(C)C
InChI	1/C20H24N2O3/c1-11(2)16-17(18(23)15-8-12(3)7-13(4)9-15)22(10-14-5-6-14)20(25)21-19(16)24/h7-9,11,14H,5-6,10H2,1-4H3,(H,21,24,25)/f/h21H
InChI_3D	1S/C20H24N2O3/c1-11(2)16-17(18(23)15-8-12(3)7-13(4)9-15)22(10-14-5-6-14)20(25)21-19(16)24/h7-9,11,14H,5-6,10H2,1-4H3,(H,21,24,25)
AuxInfo	1/1/N:17,18,15,16,12,13,3,1,2,19,20,5,6,14,4,7,8,11,9,10,21,22,25,23,24/E:(1,2)(3,4)(5,6)(8,9)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s7;;s4s8;;s12;s12s13;s5;s6;;;s14;s7s17s18;s9s10;s8s10s19;d9;d10;d11;s1;s2;s3;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;/rC:-3.0296,-.0037,0;-3.9038,1.4952,0;-4.7647,-.0111,0;-3.0311,.9963,0;-3.892,-.51,0;-4.775,.9939,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5181,1.8757,0;1.8539,4.4373,0;1.2114,5.2036,0;.8674,4.2626,0;-3.8863,-1.5099,0;-5.6432,1.4902,0;-.3641,-1.3665,0;-1.3665,.3641,0;.8674,2.5126,0;-.8653,-.5012,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.521,2.8757,0;-2.5955,-.2518,0;-3.9045,1.9952,0;-5.1959,-.2643,0;2.287,4.6873,0;2.0251,3.9675,0;.7787,5.454,0;1.5331,5.5864,0;.3751,4.3498,0;-4.3862,-1.5128,0;-3.3863,-1.5071,0;-3.8834,-2.0099,0;-5.3951,1.9243,0;-5.8913,1.0561,0;-6.0773,1.7383,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6171,.7968,0;1.3674,2.5126,0;.3674,2.5126,0;-1.298,-.7518,0;2.1675,-.2506,0;
Duplicates	DB14888
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14888.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14888.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14888.sdf