CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192359 (2534730)

Formula C₁₉H₂₁N₃O₃

MW 339.39

InChIKey DBXIQKORNCWQJH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 2.1746

PSA 60.93

MR 105.552

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.21499

PM7_Total_Energy_ev -4061.09767

PM7_Electronic_Energy_ev -28931.85869

PM7_Dipole_Debye 7.58105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.016

PM7_LUMO_Energy_ev -1.511

PM7_COSMO_Area_square_ang 381.76

PM7_COSMO_Volue_cubic_ang 410.29

PM7_Electron_Affinity_ev 1.511

PM7_Ionization_Energy_ev 8.016

PM7_Energy_Gap_ev 6.505

PM7_Global_Hardness_ev 3.2525

PM7_Global_Softness_ev 0.3074558032282859

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -0.813125

PM7_Electrophilicity_ev 3.488229400461184

OPENEYE_Name 5-[(2~{E},4~{E})-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-1,3-dimethyl-hexahydropyrimidine-2,4,6-trione

SMILES c1cc(ccc1C=CC=CC=C2C(=O)N(C(=O)N(C2=O)C)C)N(C)C

Canonical_SMILES CN(c1ccc(cc1)/C=C/C=C/C=C1C(=O)N(C)C(=O)N(C1=O)C)C

InChI 1/C19H21N3O3/c1-20(2)15-12-10-14(11-13-15)8-6-5-7-9-16-17(23)21(3)19(25)22(4)18(16)24/h5-13H,1-4H3

InChI_3D 1S/C19H21N3O3/c1-20(2)15-12-10-14(11-13-15)8-6-5-7-9-16-17(23)21(3)19(25)22(4)18(16)24/h5-13H,1-4H3/b7-5+,8-6+

AuxInfo 1/0/N:18,19,16,17,15,13,14,11,12,1,2,3,4,5,6,7,8,9,10,22,20,21,23,24,25/E:(1,2)(3,4)(10,11)(12,13)(17,18)(21,22)(23,24)/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;s5;d7;w11;s12;s13w14;;;;;s8s10s16;s9s10s17;s6s18s19;d8;d9;d10;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.3307,2.494,0;-5.1961,.9903,0;-5.2019,2.9954,0;-6.0673,1.4917,0;-4.3322,1.494,0;-6.0746,2.4968,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-3.4655,.9952,0;-.8653,-.5012,0;-3.4641,-.0048,0;-1.732,-.0024,0;-2.5974,-.5036,0;.8674,2.5126,0;2.6001,-.5012,0;-6.9427,3.9956,0;-7.8067,2.4944,0;.8674,1.5126,0;1.7348,0,0;-6.9414,2.9956,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.8976,2.744,0;-5.1947,.4903,0;-5.2011,3.4954,0;-6.4992,1.2398,0;-3.0328,1.2458,0;-.8646,-1.0012,0;-3.8968,-.2554,0;-1.7327,.4976,0;-2.5967,-1.0036,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-6.4427,3.9963,0;-7.4427,3.9949,0;-6.9434,4.4956,0;-8.0573,2.9271,0;-7.5561,2.0617,0;-8.2394,2.2438,0;

Duplicates CHEMBL5192359

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192359.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192359.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192359.sdf

Formula	C₁₉H₂₁N₃O₃
MW	339.39
InChIKey	DBXIQKORNCWQJH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	2.1746
PSA	60.93
MR	105.552
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.21499
PM7_Total_Energy_ev	-4061.09767
PM7_Electronic_Energy_ev	-28931.85869
PM7_Dipole_Debye	7.58105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.016
PM7_LUMO_Energy_ev	-1.511
PM7_COSMO_Area_square_ang	381.76
PM7_COSMO_Volue_cubic_ang	410.29
PM7_Electron_Affinity_ev	1.511
PM7_Ionization_Energy_ev	8.016
PM7_Energy_Gap_ev	6.505
PM7_Global_Hardness_ev	3.2525
PM7_Global_Softness_ev	0.3074558032282859
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-0.813125
PM7_Electrophilicity_ev	3.488229400461184
OPENEYE_Name	5-[(2~{E},4~{E})-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-1,3-dimethyl-hexahydropyrimidine-2,4,6-trione
SMILES	c1cc(ccc1C=CC=CC=C2C(=O)N(C(=O)N(C2=O)C)C)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)/C=C/C=C/C=C1C(=O)N(C)C(=O)N(C1=O)C)C
InChI	1/C19H21N3O3/c1-20(2)15-12-10-14(11-13-15)8-6-5-7-9-16-17(23)21(3)19(25)22(4)18(16)24/h5-13H,1-4H3
InChI_3D	1S/C19H21N3O3/c1-20(2)15-12-10-14(11-13-15)8-6-5-7-9-16-17(23)21(3)19(25)22(4)18(16)24/h5-13H,1-4H3/b7-5+,8-6+
AuxInfo	1/0/N:18,19,16,17,15,13,14,11,12,1,2,3,4,5,6,7,8,9,10,22,20,21,23,24,25/E:(1,2)(3,4)(10,11)(12,13)(17,18)(21,22)(23,24)/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;s5;d7;w11;s12;s13w14;;;;;s8s10s16;s9s10s17;s6s18s19;d8;d9;d10;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.3307,2.494,0;-5.1961,.9903,0;-5.2019,2.9954,0;-6.0673,1.4917,0;-4.3322,1.494,0;-6.0746,2.4968,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-3.4655,.9952,0;-.8653,-.5012,0;-3.4641,-.0048,0;-1.732,-.0024,0;-2.5974,-.5036,0;.8674,2.5126,0;2.6001,-.5012,0;-6.9427,3.9956,0;-7.8067,2.4944,0;.8674,1.5126,0;1.7348,0,0;-6.9414,2.9956,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.8976,2.744,0;-5.1947,.4903,0;-5.2011,3.4954,0;-6.4992,1.2398,0;-3.0328,1.2458,0;-.8646,-1.0012,0;-3.8968,-.2554,0;-1.7327,.4976,0;-2.5967,-1.0036,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-6.4427,3.9963,0;-7.4427,3.9949,0;-6.9434,4.4956,0;-8.0573,2.9271,0;-7.5561,2.0617,0;-8.2394,2.2438,0;
Duplicates	CHEMBL5192359
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192359.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192359.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192359.sdf