CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16234 (12936)

Formula C₂₄H₂₃F₃N₂O₂

MW 428.46

InChIKey GVVUZBSCYAVFTI-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 5.1142

PSA 65.72

MR 113.512

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.50899

PM7_Total_Energy_ev -5620.12505

PM7_Electronic_Energy_ev -45865.30634

PM7_Dipole_Debye 2.47129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 404.18

PM7_COSMO_Volue_cubic_ang 497.05

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 9.022

PM7_Global_Hardness_ev 4.511

PM7_Global_Softness_ev 0.22168033695411218

PM7_Chemical_Potential_ev -5.199

PM7_Electronigativity_ev 5.199

PM7_Back_Donation_Energy_ev -1.12775

PM7_Electrophilicity_ev 2.9959655287076035

OPENEYE_Name 6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrimidine-2,4-dione

SMILES c1ccc(cc1)C2CCC(CC2)c3c(c(=O)[nH]c(=O)[nH]3)Cc4cccc(c4)C(F)(F)F

Canonical_SMILES O=c1[nH]c(=O)c(c([nH]1)[C@@H]1CC[C@H](CC1)c1ccccc1)Cc1cccc(c1)C(F)(F)F

InChI 1/C24H23F3N2O2/c25-24(26,27)19-8-4-5-15(13-19)14-20-21(28-23(31)29-22(20)30)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-8,13,17-18H,9-12,14H2,(H2,28,29,30,31)/f/h28-29H

InChI_3D 1S/C24H23F3N2O2/c25-24(26,27)19-8-4-5-15(13-19)14-20-21(28-23(31)29-22(20)30)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-8,13,17-18H,9-12,14H2,(H2,28,29,30,31)/t17-,18-

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,17,18,19,20,9,23,11,10,21,22,12,13,14,15,16,24,29,30,31,25,26,27,28/E:(2,3)(6,7)(9,10)(11,12)(25,26,27)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;s13;;;;s17;s18;s10s17s18;s14s19s20;s11s13;s12;s14s16;s15s16;d15;d16;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s25;s26;/rC:-5.4639,5.6446,0;-4.5993,6.1471,0;-5.4669,4.6446,0;-2.5939,-2.5074,0;-3.7288,5.6444,0;-4.5964,4.1419,0;-1.7307,-2.0024,0;-3.4659,-2.0073,0;-2.6026,-.5023,0;-3.7229,4.6393,0;-1.7307,-1.0024,0;-3.4746,-1.0022,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.2219,3.5944,0;-2.8517,2.9994,0;-.8772,2.6501,0;-2.5071,2.0552,0;-2.2074,3.7642,0;-1.5181,1.8757,0;-.8653,-.5012,0;-4.3421,-.5046,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.8396,-1.3721,0;-3.8445,.3628,0;-5.2095,-.0071,0;-5.8969,5.8946,0;-4.6,6.6471,0;-5.9003,4.3952,0;-2.5918,-3.0074,0;-3.2965,5.8957,0;-4.5979,3.6419,0;-1.297,-2.2512,0;-3.8974,-2.2598,0;-2.6026,-.0023,0;-1.2233,4.0944,0;-.7297,3.6821,0;-3.2848,2.7495,0;-3.1727,3.3828,0;-.445,2.9013,0;-.554,2.2686,0;-2.5086,1.5552,0;-2.9996,1.9689,0;-2.0373,4.2344,0;-1.6896,1.406,0;-1.1159,-.0685,0;-.6147,-.9339,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB16234

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16234.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16234.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16234.sdf

Formula	C₂₄H₂₃F₃N₂O₂
MW	428.46
InChIKey	GVVUZBSCYAVFTI-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	5.1142
PSA	65.72
MR	113.512
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.50899
PM7_Total_Energy_ev	-5620.12505
PM7_Electronic_Energy_ev	-45865.30634
PM7_Dipole_Debye	2.47129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	404.18
PM7_COSMO_Volue_cubic_ang	497.05
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	9.022
PM7_Global_Hardness_ev	4.511
PM7_Global_Softness_ev	0.22168033695411218
PM7_Chemical_Potential_ev	-5.199
PM7_Electronigativity_ev	5.199
PM7_Back_Donation_Energy_ev	-1.12775
PM7_Electrophilicity_ev	2.9959655287076035
OPENEYE_Name	6-(4-phenylcyclohexyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrimidine-2,4-dione
SMILES	c1ccc(cc1)C2CCC(CC2)c3c(c(=O)[nH]c(=O)[nH]3)Cc4cccc(c4)C(F)(F)F
Canonical_SMILES	O=c1[nH]c(=O)c(c([nH]1)[C@@H]1CC[C@H](CC1)c1ccccc1)Cc1cccc(c1)C(F)(F)F
InChI	1/C24H23F3N2O2/c25-24(26,27)19-8-4-5-15(13-19)14-20-21(28-23(31)29-22(20)30)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-8,13,17-18H,9-12,14H2,(H2,28,29,30,31)/f/h28-29H
InChI_3D	1S/C24H23F3N2O2/c25-24(26,27)19-8-4-5-15(13-19)14-20-21(28-23(31)29-22(20)30)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-8,13,17-18H,9-12,14H2,(H2,28,29,30,31)/t17-,18-
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,17,18,19,20,9,23,11,10,21,22,12,13,14,15,16,24,29,30,31,25,26,27,28/E:(2,3)(6,7)(9,10)(11,12)(25,26,27)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;s13;;;;s17;s18;s10s17s18;s14s19s20;s11s13;s12;s14s16;s15s16;d15;d16;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s25;s26;/rC:-5.4639,5.6446,0;-4.5993,6.1471,0;-5.4669,4.6446,0;-2.5939,-2.5074,0;-3.7288,5.6444,0;-4.5964,4.1419,0;-1.7307,-2.0024,0;-3.4659,-2.0073,0;-2.6026,-.5023,0;-3.7229,4.6393,0;-1.7307,-1.0024,0;-3.4746,-1.0022,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.2219,3.5944,0;-2.8517,2.9994,0;-.8772,2.6501,0;-2.5071,2.0552,0;-2.2074,3.7642,0;-1.5181,1.8757,0;-.8653,-.5012,0;-4.3421,-.5046,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.8396,-1.3721,0;-3.8445,.3628,0;-5.2095,-.0071,0;-5.8969,5.8946,0;-4.6,6.6471,0;-5.9003,4.3952,0;-2.5918,-3.0074,0;-3.2965,5.8957,0;-4.5979,3.6419,0;-1.297,-2.2512,0;-3.8974,-2.2598,0;-2.6026,-.0023,0;-1.2233,4.0944,0;-.7297,3.6821,0;-3.2848,2.7495,0;-3.1727,3.3828,0;-.445,2.9013,0;-.554,2.2686,0;-2.5086,1.5552,0;-2.9996,1.9689,0;-2.0373,4.2344,0;-1.6896,1.406,0;-1.1159,-.0685,0;-.6147,-.9339,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB16234
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16234.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16234.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16234.sdf