CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05992 (5622)

Formula C₁₉H₂₀N₄O₂

MW 336.39

InChIKey UNRCMCRRFYFGFX-CMJFTGLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 0.7414

PSA 94.4

MR 98.3671

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.83489

PM7_Total_Energy_ev -3938.8834

PM7_Electronic_Energy_ev -30287.59951

PM7_Dipole_Debye 5.73233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 357.53

PM7_COSMO_Volue_cubic_ang 400.31

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 2.981230207916833

OPENEYE_Name (3~{Z},6~{Z})-3-benzylidene-6-[(5-~{tert}-butyl-1~{H}-imidazol-4-yl)methylene]piperazine-2,5-dione

SMILES c1ccc(cc1)C=c2c(=O)[nH]c(=Cc3c([nH]cn3)C(C)(C)C)c(=O)[nH]2

Canonical_SMILES O=c1[nH]/c(=Cc2nc[nH]c2C(C)(C)C)/c(=O)[nH]/c/1=Cc1ccccc1

InChI 1/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/f/h21-23H

InChI_3D 1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,14,15,6,7,8,10,11,9,12,13,19,20,21,22,23,24,25/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;;;s10;s11;s7w10;s8w11;;;;s9s16s17s18;d6s8;s6s9;s10s13;s11s12;d12;d13;s1;s2;s3;s4;s5;s6;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;/rC:-.8783,5.263,0;-.0094,4.768,0;-1.7444,4.763,0;-.0065,3.7628,0;-1.7415,3.7578,0;2.0959,-3.0431,0;-.8725,3.2526,0;2.5987,-1.5012,0;3.4062,-2.0912,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8675,1.5026,0;2.6001,-.5012,0;5.3797,-2.5008,0;4.761,-.5989,0;6.0213,-1.2405,0;5.0704,-1.5499,0;1.7886,-2.0898,0;3.1003,-3.0435,0;.8674,1.5126,0;.8674,-.4976,0;-.8653,-.5012,0;2.6023,1.5026,0;-.8798,5.763,0;.4225,5.0199,0;-2.1778,5.0124,0;.428,3.5153,0;-2.1745,3.5078,0;1.8014,-3.4472,0;-1.2998,1.2513,0;3.0335,-.2518,0;4.9042,-2.6555,0;5.8552,-2.3461,0;5.5344,-2.9763,0;5.2365,-.4442,0;4.2856,-.7536,0;4.6064,-.1234,0;6.176,-1.716,0;5.8667,-.7651,0;6.4968,-1.0859,0;3.3948,-3.4476,0;.8674,2.0126,0;.8674,-.9976,0;

Duplicates DB05992

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05992.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05992.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05992.sdf

Formula	C₁₉H₂₀N₄O₂
MW	336.39
InChIKey	UNRCMCRRFYFGFX-CMJFTGLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	0.7414
PSA	94.4
MR	98.3671
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.83489
PM7_Total_Energy_ev	-3938.8834
PM7_Electronic_Energy_ev	-30287.59951
PM7_Dipole_Debye	5.73233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	357.53
PM7_COSMO_Volue_cubic_ang	400.31
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	2.981230207916833
OPENEYE_Name	(3~{Z},6~{Z})-3-benzylidene-6-[(5-~{tert}-butyl-1~{H}-imidazol-4-yl)methylene]piperazine-2,5-dione
SMILES	c1ccc(cc1)C=c2c(=O)[nH]c(=Cc3c([nH]cn3)C(C)(C)C)c(=O)[nH]2
Canonical_SMILES	O=c1[nH]/c(=Cc2nc[nH]c2C(C)(C)C)/c(=O)[nH]/c/1=Cc1ccccc1
InChI	1/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/f/h21-23H
InChI_3D	1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,14,15,6,7,8,10,11,9,12,13,19,20,21,22,23,24,25/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;;;s10;s11;s7w10;s8w11;;;;s9s16s17s18;d6s8;s6s9;s10s13;s11s12;d12;d13;s1;s2;s3;s4;s5;s6;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;/rC:-.8783,5.263,0;-.0094,4.768,0;-1.7444,4.763,0;-.0065,3.7628,0;-1.7415,3.7578,0;2.0959,-3.0431,0;-.8725,3.2526,0;2.5987,-1.5012,0;3.4062,-2.0912,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8675,1.5026,0;2.6001,-.5012,0;5.3797,-2.5008,0;4.761,-.5989,0;6.0213,-1.2405,0;5.0704,-1.5499,0;1.7886,-2.0898,0;3.1003,-3.0435,0;.8674,1.5126,0;.8674,-.4976,0;-.8653,-.5012,0;2.6023,1.5026,0;-.8798,5.763,0;.4225,5.0199,0;-2.1778,5.0124,0;.428,3.5153,0;-2.1745,3.5078,0;1.8014,-3.4472,0;-1.2998,1.2513,0;3.0335,-.2518,0;4.9042,-2.6555,0;5.8552,-2.3461,0;5.5344,-2.9763,0;5.2365,-.4442,0;4.2856,-.7536,0;4.6064,-.1234,0;6.176,-1.716,0;5.8667,-.7651,0;6.4968,-1.0859,0;3.3948,-3.4476,0;.8674,2.0126,0;.8674,-.9976,0;
Duplicates	DB05992
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05992.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05992.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05992.sdf