CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193003 (106463)

Formula C₁₉H₂₃N₃O₂

MW 325.41

InChIKey LVPZJIGICMPWFH-MMRXBHCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

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 2.45

logP 2.8347

PSA 73.99

MR 102.622

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.11171

PM7_Total_Energy_ev -3793.45021

PM7_Electronic_Energy_ev -31249.729

PM7_Dipole_Debye 2.24127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 341.21

PM7_COSMO_Volue_cubic_ang 408.98

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -4.3695

PM7_Electronigativity_ev 4.3695

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 2.3106051373593126

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

SMILES c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3C(=O)NC(C(=O)N3)C

Canonical_SMILES C=CC(c1[nH]c2c(c1C[C@@H]1NC(=O)[C@@H](NC1=O)C)cccc2)(C)C

InChI 1/C19H23N3O2/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/h5-9,11,15,21H,1,10H2,2-4H3,(H,20,24)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H23N3O2/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/h5-9,11,15,21H,1,10H2,2-4H3,(H,20,24)(H,22,23)/t11-,15-/m0/s1

AuxInfo 1/1/N:11,15,16,17,12,1,2,3,4,18,13,5,6,7,14,8,9,10,19,21,20,22,23,24/E:(3,4)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;;d11;s9;s10;s13;;;s6s14;s8s12s16s17;s7s8;s10s13;s9s14;d9;d10;s1;s2;s3;s4;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;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;2.1805,-4.0012,0;4.1653,-3.7176,0;6.5357,1.3685,0;6.0358,.5025,0;2.8023,-4.7909,0;3.5435,-2.9279,0;1.2611,-5.6197,0;5.0359,-.4976,0;5.0357,1.5024,0;3.0028,-1.2636,0;5.0358,.5024,0;2.6938,1.3169,0;3.7916,-4.6452,0;2.548,-3.0658,0;1.1912,-4.147,0;5.1552,-3.576,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0357,1.3685,0;6.2857,1.8015,0;6.2858,.0695,0;2.9595,-5.2655,0;3.9845,-2.6924,0;1.0242,-5.1794,0;1.4979,-6.0601,0;.8207,-5.8565,0;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;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.101,-5.038,0;2.2387,-2.673,0;

Duplicates ChEBI193003

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193003.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193003.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193003.sdf

Formula	C₁₉H₂₃N₃O₂
MW	325.41
InChIKey	LVPZJIGICMPWFH-MMRXBHCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
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	2.45
logP	2.8347
PSA	73.99
MR	102.622
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.11171
PM7_Total_Energy_ev	-3793.45021
PM7_Electronic_Energy_ev	-31249.729
PM7_Dipole_Debye	2.24127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	341.21
PM7_COSMO_Volue_cubic_ang	408.98
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-4.3695
PM7_Electronigativity_ev	4.3695
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	2.3106051373593126
OPENEYE_Name	(3~{S},6~{S})-3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]-6-methyl-piperazine-2,5-dione
SMILES	c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3C(=O)NC(C(=O)N3)C
Canonical_SMILES	C=CC(c1[nH]c2c(c1C[C@@H]1NC(=O)[C@@H](NC1=O)C)cccc2)(C)C
InChI	1/C19H23N3O2/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/h5-9,11,15,21H,1,10H2,2-4H3,(H,20,24)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H23N3O2/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/h5-9,11,15,21H,1,10H2,2-4H3,(H,20,24)(H,22,23)/t11-,15-/m0/s1
AuxInfo	1/1/N:11,15,16,17,12,1,2,3,4,18,13,5,6,7,14,8,9,10,19,21,20,22,23,24/E:(3,4)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;;d11;s9;s10;s13;;;s6s14;s8s12s16s17;s7s8;s10s13;s9s14;d9;d10;s1;s2;s3;s4;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;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;2.1805,-4.0012,0;4.1653,-3.7176,0;6.5357,1.3685,0;6.0358,.5025,0;2.8023,-4.7909,0;3.5435,-2.9279,0;1.2611,-5.6197,0;5.0359,-.4976,0;5.0357,1.5024,0;3.0028,-1.2636,0;5.0358,.5024,0;2.6938,1.3169,0;3.7916,-4.6452,0;2.548,-3.0658,0;1.1912,-4.147,0;5.1552,-3.576,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0357,1.3685,0;6.2857,1.8015,0;6.2858,.0695,0;2.9595,-5.2655,0;3.9845,-2.6924,0;1.0242,-5.1794,0;1.4979,-6.0601,0;.8207,-5.8565,0;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;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;4.101,-5.038,0;2.2387,-2.673,0;
Duplicates	ChEBI193003
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193003.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193003.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193003.sdf