CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193005_p7 (106466)

Formula C₁₉H₁₉N₃O₂

MW 321.38

InChIKey GVVVEKSVCAGUTP-MMRXBHCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 3.53

logP 1.2472

PSA 81.51

MR 97.9241

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.16251

PM7_Total_Energy_ev -3738.1279

PM7_Electronic_Energy_ev -29742.46476

PM7_Dipole_Debye 3.56941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.342

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 330.6

PM7_COSMO_Volue_cubic_ang 394.23

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.342

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -4.5895

PM7_Electronigativity_ev 4.5895

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 2.8065969686875416

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

SMILES c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)C=c3c(=O)[nH]c(=C)c(=O)[nH]3

Canonical_SMILES C=CC(c1[nH]c2c(c1/C=c1/[nH]c(=O)c(=C)[nH]c1=O)cccc2)(C)C

InChI 1/C19H19N3O2/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/h5-10,21H,1-2H2,3-4H3,(H,20,24)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H19N3O2/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/h5-10,21H,1-2H2,3-4H3,(H,20,24)(H,22,23)/b15-10+

AuxInfo 1/1/N:14,13,17,18,16,1,2,3,4,15,10,5,6,7,9,8,11,12,19,22,21,20,23,24/E:(3,4)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;s10;s9;d10;;s6w9;d14;;;s8s16s17s18;s9s11;s7s8;s10s12;d11;d12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s20;/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;2.5653,-2.72,0;1.2239,-4.2101,0;.9147,-3.2537,0;2.8746,-3.6763,0;.5516,-4.9503,0;6.5357,1.3685,0;3.2345,-1.9769,0;6.0358,.5025,0;5.0359,-.4976,0;5.0357,1.5024,0;5.0358,.5024,0;1.5869,-2.5134,0;2.6938,1.3169,0;2.2054,-4.4261,0;-.0629,-3.043,0;3.853,-3.8828,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.704,-5.4265,0;.0629,-4.8442,0;7.0357,1.3685,0;6.2857,1.8015,0;3.7236,-2.0809,0;6.2858,.0695,0;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;2.3592,-4.9018,0;1.4331,-2.0376,0;

Duplicates ChEBI193005_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193005_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193005_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193005_p7.sdf

Formula	C₁₉H₁₉N₃O₂
MW	321.38
InChIKey	GVVVEKSVCAGUTP-MMRXBHCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	3.53
logP	1.2472
PSA	81.51
MR	97.9241
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.16251
PM7_Total_Energy_ev	-3738.1279
PM7_Electronic_Energy_ev	-29742.46476
PM7_Dipole_Debye	3.56941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.342
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	330.6
PM7_COSMO_Volue_cubic_ang	394.23
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.342
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-4.5895
PM7_Electronigativity_ev	4.5895
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	2.8065969686875416
OPENEYE_Name	(3~{E})-3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methylene]-6-methylene-piperazine-2,5-dione
SMILES	c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)C=c3c(=O)[nH]c(=C)c(=O)[nH]3
Canonical_SMILES	C=CC(c1[nH]c2c(c1/C=c1/[nH]c(=O)c(=C)[nH]c1=O)cccc2)(C)C
InChI	1/C19H19N3O2/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/h5-10,21H,1-2H2,3-4H3,(H,20,24)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H19N3O2/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/h5-10,21H,1-2H2,3-4H3,(H,20,24)(H,22,23)/b15-10+
AuxInfo	1/1/N:14,13,17,18,16,1,2,3,4,15,10,5,6,7,9,8,11,12,19,22,21,20,23,24/E:(3,4)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;s10;s9;d10;;s6w9;d14;;;s8s16s17s18;s9s11;s7s8;s10s12;d11;d12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;s20;/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;2.5653,-2.72,0;1.2239,-4.2101,0;.9147,-3.2537,0;2.8746,-3.6763,0;.5516,-4.9503,0;6.5357,1.3685,0;3.2345,-1.9769,0;6.0358,.5025,0;5.0359,-.4976,0;5.0357,1.5024,0;5.0358,.5024,0;1.5869,-2.5134,0;2.6938,1.3169,0;2.2054,-4.4261,0;-.0629,-3.043,0;3.853,-3.8828,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.704,-5.4265,0;.0629,-4.8442,0;7.0357,1.3685,0;6.2857,1.8015,0;3.7236,-2.0809,0;6.2858,.0695,0;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;2.3592,-4.9018,0;1.4331,-2.0376,0;
Duplicates	ChEBI193005_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193005_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193005_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193005_p7.sdf