CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193004_t1 (106465)

Formula C₁₉H₂₁N₃O₂

MW 323.39

InChIKey VCBXTDSOVXWQEO-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 2.4243

PSA 74.32

MR 102.916

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.13073

PM7_Total_Energy_ev -3765.35161

PM7_Electronic_Energy_ev -30748.38281

PM7_Dipole_Debye 4.86187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -1.243

PM7_COSMO_Area_square_ang 330.55

PM7_COSMO_Volue_cubic_ang 403.41

PM7_Electron_Affinity_ev 1.243

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.171

PM7_Global_Hardness_ev 3.5855

PM7_Global_Softness_ev 0.2789011295495747

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -0.896375

PM7_Electrophilicity_ev 3.25120795565472

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

SMILES c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3=NC(=O)C(NC3=O)C

Canonical_SMILES C=CC(c1[nH]c2c(c1CC1=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/h5-9,11,21H,1,10H2,2-4H3,(H,20,24)/f/h20H

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/h5-9,11,21H,1,10H2,2-4H3,(H,20,24)/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;;;s6s9;d12;s11;s15;;;s8s14s17s18;s7s8;d9s11;s10s15;d10;d11;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;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;3.3117,-2.2146,0;2.6402,-2.9625,0;4.6025,-3.3737,0;6.5357,1.3685,0;3.0028,-1.2636,0;6.0358,.5025,0;3.9309,-4.1216,0;3.2838,-5.7475,0;5.0359,-.4976,0;5.0357,1.5024,0;5.0358,.5024,0;2.6938,1.3169,0;4.2896,-2.424,0;2.9465,-3.9196,0;1.6624,-2.753,0;5.5812,-3.579,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0357,1.3685,0;6.2857,1.8015,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.2858,.0695,0;4.3558,-4.3851,0;2.8193,-5.5626,0;3.7484,-5.9324,0;3.0989,-6.2121,0;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;2.6124,-4.2916,0;

Duplicates ChEBI193004_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193004_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193004_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193004_t1.sdf

Formula	C₁₉H₂₁N₃O₂
MW	323.39
InChIKey	VCBXTDSOVXWQEO-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	2.4243
PSA	74.32
MR	102.916
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.13073
PM7_Total_Energy_ev	-3765.35161
PM7_Electronic_Energy_ev	-30748.38281
PM7_Dipole_Debye	4.86187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-1.243
PM7_COSMO_Area_square_ang	330.55
PM7_COSMO_Volue_cubic_ang	403.41
PM7_Electron_Affinity_ev	1.243
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.171
PM7_Global_Hardness_ev	3.5855
PM7_Global_Softness_ev	0.2789011295495747
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-0.896375
PM7_Electrophilicity_ev	3.25120795565472
OPENEYE_Name	(2~{S})-5-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]-2-methyl-1,2-dihydropyrazine-3,6-dione
SMILES	c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3=NC(=O)C(NC3=O)C
Canonical_SMILES	C=CC(c1[nH]c2c(c1CC1=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/h5-9,11,21H,1,10H2,2-4H3,(H,20,24)/f/h20H
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/h5-9,11,21H,1,10H2,2-4H3,(H,20,24)/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;;;s6s9;d12;s11;s15;;;s8s14s17s18;s7s8;d9s11;s10s15;d10;d11;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;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;3.3117,-2.2146,0;2.6402,-2.9625,0;4.6025,-3.3737,0;6.5357,1.3685,0;3.0028,-1.2636,0;6.0358,.5025,0;3.9309,-4.1216,0;3.2838,-5.7475,0;5.0359,-.4976,0;5.0357,1.5024,0;5.0358,.5024,0;2.6938,1.3169,0;4.2896,-2.424,0;2.9465,-3.9196,0;1.6624,-2.753,0;5.5812,-3.579,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0357,1.3685,0;6.2857,1.8015,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.2858,.0695,0;4.3558,-4.3851,0;2.8193,-5.5626,0;3.7484,-5.9324,0;3.0989,-6.2121,0;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;2.6124,-4.2916,0;
Duplicates	ChEBI193004_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193004_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193004_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193004_t1.sdf