CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193004_t0 (106464)

Formula C₁₉H₂₁N₃O₂

MW 323.39

InChIKey MYRPIYZIAHOECW-MMRXBHCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.2645

PSA 73.99

MR 102.94

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.51463

PM7_Total_Energy_ev -3765.81301

PM7_Electronic_Energy_ev -30600.15306

PM7_Dipole_Debye 2.14959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.26

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 333.63

PM7_COSMO_Volue_cubic_ang 405.9

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 8.26

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.266

PM7_Electronigativity_ev 4.266

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.278261892839259

OPENEYE_Name (3~{E},6~{S})-3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methylene]-6-methyl-piperazine-2,5-dione

SMILES c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)C=C3C(=O)NC(C(=O)N3)C

Canonical_SMILES C=CC(c1[nH]c2c(c1/C=C1/NC(=O)[C@@H](NC1=O)C)cccc2)(C)C

InChI 1/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10+/t11-/m0/s1

AuxInfo 1/1/N:12,16,17,18,14,1,2,3,4,13,15,5,6,7,9,8,11,10,19,22,20,21,24,23/E:(3,4)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s9;;;s6w9;d12;s11;s15;;;s8s14s17s18;s7s8;s9s11;s10s15;d10;d11;s1;s2;s3;s4;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;2.0635,-3.2773,0;2.3727,-4.2337,0;.4128,-3.811,0;6.5357,1.3685,0;3.2345,-1.9769,0;6.0358,.5025,0;.722,-4.7674,0;-.2687,-4.9032,0;5.0359,-.4976,0;5.0357,1.5024,0;5.0358,.5024,0;2.6938,1.3169,0;1.085,-3.0707,0;1.7035,-4.9834,0;3.3511,-4.4402,0;-.5648,-3.6004,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0357,1.3685,0;6.2857,1.8015,0;3.7236,-2.0809,0;6.2858,.0695,0;.7019,-5.267,0;-.2008,-5.3986,0;-.3366,-4.4079,0;-.7641,-4.9712,0;4.5359,-.4976,0;5.5359,-.4976,0;5.0359,-.9976,0;5.5357,1.5024,0;4.5357,1.5024,0;5.0357,2.0024,0;2.8483,1.7924,0;.9312,-2.595,0;1.8573,-5.4592,0;

Duplicates ChEBI193004_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193004_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193004_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193004_t0.sdf

Formula	C₁₉H₂₁N₃O₂
MW	323.39
InChIKey	MYRPIYZIAHOECW-MMRXBHCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.2645
PSA	73.99
MR	102.94
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.51463
PM7_Total_Energy_ev	-3765.81301
PM7_Electronic_Energy_ev	-30600.15306
PM7_Dipole_Debye	2.14959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.26
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	333.63
PM7_COSMO_Volue_cubic_ang	405.9
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	8.26
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.266
PM7_Electronigativity_ev	4.266
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.278261892839259
OPENEYE_Name	(3~{E},6~{S})-3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methylene]-6-methyl-piperazine-2,5-dione
SMILES	c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)C=C3C(=O)NC(C(=O)N3)C
Canonical_SMILES	C=CC(c1[nH]c2c(c1/C=C1/NC(=O)[C@@H](NC1=O)C)cccc2)(C)C
InChI	1/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10+/t11-/m0/s1
AuxInfo	1/1/N:12,16,17,18,14,1,2,3,4,13,15,5,6,7,9,8,11,10,19,22,20,21,24,23/E:(3,4)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s9;;;s6w9;d12;s11;s15;;;s8s14s17s18;s7s8;s9s11;s10s15;d10;d11;s1;s2;s3;s4;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;2.0635,-3.2773,0;2.3727,-4.2337,0;.4128,-3.811,0;6.5357,1.3685,0;3.2345,-1.9769,0;6.0358,.5025,0;.722,-4.7674,0;-.2687,-4.9032,0;5.0359,-.4976,0;5.0357,1.5024,0;5.0358,.5024,0;2.6938,1.3169,0;1.085,-3.0707,0;1.7035,-4.9834,0;3.3511,-4.4402,0;-.5648,-3.6004,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0357,1.3685,0;6.2857,1.8015,0;3.7236,-2.0809,0;6.2858,.0695,0;.7019,-5.267,0;-.2008,-5.3986,0;-.3366,-4.4079,0;-.7641,-4.9712,0;4.5359,-.4976,0;5.5359,-.4976,0;5.0359,-.9976,0;5.5357,1.5024,0;4.5357,1.5024,0;5.0357,2.0024,0;2.8483,1.7924,0;.9312,-2.595,0;1.8573,-5.4592,0;
Duplicates	ChEBI193004_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193004_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193004_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193004_t0.sdf