CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181675_t0 (97132)

Formula C₂₁H₂₃N₃O₂

MW 349.43

InChIKey JYWYHBYADQANKH-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

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 2.55

logP 3.0553

PSA 65.2

MR 109.742

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.97334

PM7_Total_Energy_ev -4038.22465

PM7_Electronic_Energy_ev -34567.62126

PM7_Dipole_Debye 3.26983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev -0.26

PM7_COSMO_Area_square_ang 355.04

PM7_COSMO_Volue_cubic_ang 430.86

PM7_Electron_Affinity_ev 0.26

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -4.3035

PM7_Electronigativity_ev 4.3035

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 2.2901090948435763

OPENEYE_Name (3~{S})-3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione

SMILES c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3C(=O)N4C(=CCC4)C(=O)N3

Canonical_SMILES C=CC(c1[nH]c2c(c1C[C@@H]1NC(=O)C3=CCCN3C1=O)cccc2)(C)C

InChI 1/C21H23N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-10,16,22H,1,7,11-12H2,2-3H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H23N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-10,16,22H,1,7,11-12H2,2-3H3,(H,23,25)/t16-/m0/s1

AuxInfo 1/1/N:13,18,19,14,1,2,15,3,4,9,16,20,5,6,7,17,10,8,11,12,21,22,23,24,25,26/E:(2,3)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s10;;;d13;s9;s15;s12;;;s6s17;s8s14s18s19;s7s8;s11s17;s10s12s16;d11;d12;s1;s2;s3;s4;s9;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;/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;2.6071,-5.7772,0;2.7841,-4.7857,0;2.1731,-3.9941,0;4.1657,-3.7181,0;6.5357,1.3685,0;6.0358,.5025,0;3.4955,-6.2518,0;4.2211,-5.5536,0;3.5435,-2.9279,0;5.0359,-.4976,0;5.0357,1.5024,0;3.0028,-1.2636,0;5.0358,.5024,0;2.6938,1.3169,0;2.5472,-3.0659,0;3.7817,-4.6475,0;1.1825,-4.1307,0;5.1562,-3.5809,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.1573,-5.9954,0;7.0357,1.3685,0;6.2857,1.8015,0;6.2858,.0695,0;3.8779,-6.5739,0;3.215,-6.6657,0;4.6457,-5.2895,0;4.5282,-5.9482,0;3.9845,-2.6924,0;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;2.2396,-2.6718,0;

Duplicates ChEBI181675_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181675_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181675_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181675_t0.sdf

Formula	C₂₁H₂₃N₃O₂
MW	349.43
InChIKey	JYWYHBYADQANKH-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
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	2.55
logP	3.0553
PSA	65.2
MR	109.742
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.97334
PM7_Total_Energy_ev	-4038.22465
PM7_Electronic_Energy_ev	-34567.62126
PM7_Dipole_Debye	3.26983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	-0.26
PM7_COSMO_Area_square_ang	355.04
PM7_COSMO_Volue_cubic_ang	430.86
PM7_Electron_Affinity_ev	0.26
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-4.3035
PM7_Electronigativity_ev	4.3035
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	2.2901090948435763
OPENEYE_Name	(3~{S})-3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES	c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)CC3C(=O)N4C(=CCC4)C(=O)N3
Canonical_SMILES	C=CC(c1[nH]c2c(c1C[C@@H]1NC(=O)C3=CCCN3C1=O)cccc2)(C)C
InChI	1/C21H23N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-10,16,22H,1,7,11-12H2,2-3H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H23N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-10,16,22H,1,7,11-12H2,2-3H3,(H,23,25)/t16-/m0/s1
AuxInfo	1/1/N:13,18,19,14,1,2,15,3,4,9,16,20,5,6,7,17,10,8,11,12,21,22,23,24,25,26/E:(2,3)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s10;;;d13;s9;s15;s12;;;s6s17;s8s14s18s19;s7s8;s11s17;s10s12s16;d11;d12;s1;s2;s3;s4;s9;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;/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;2.6071,-5.7772,0;2.7841,-4.7857,0;2.1731,-3.9941,0;4.1657,-3.7181,0;6.5357,1.3685,0;6.0358,.5025,0;3.4955,-6.2518,0;4.2211,-5.5536,0;3.5435,-2.9279,0;5.0359,-.4976,0;5.0357,1.5024,0;3.0028,-1.2636,0;5.0358,.5024,0;2.6938,1.3169,0;2.5472,-3.0659,0;3.7817,-4.6475,0;1.1825,-4.1307,0;5.1562,-3.5809,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.1573,-5.9954,0;7.0357,1.3685,0;6.2857,1.8015,0;6.2858,.0695,0;3.8779,-6.5739,0;3.215,-6.6657,0;4.6457,-5.2895,0;4.5282,-5.9482,0;3.9845,-2.6924,0;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;2.2396,-2.6718,0;
Duplicates	ChEBI181675_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181675_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181675_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181675_t0.sdf