CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181675_t1 (97133)

Formula C₂₁H₂₃N₃O₂

MW 349.43

InChIKey AIZFZDALDJOIOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

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 3.05

logP 3.4308

PSA 70.91

MR 104.354

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.94704

PM7_Total_Energy_ev -4037.94155

PM7_Electronic_Energy_ev -34554.9175

PM7_Dipole_Debye 2.83815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.136

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 353.69

PM7_COSMO_Volue_cubic_ang 426.37

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 8.136

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -4.2965

PM7_Electronigativity_ev 4.2965

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 2.403947421539263

OPENEYE_Name 3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]-1-hydroxy-7,8-dihydro-6~{H}-pyrrolo[1,2-a]pyrazin-4-one

SMILES c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)Cc3c(=O)n4c(c(n3)O)CCC4

Canonical_SMILES C=CC(c1[nH]c2c(c1Cc1nc(O)c3n(c1=O)CCC3)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/h4-6,8-9,22,25H,1,7,10-12H2,2-3H3

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/h4-6,8-9,22,25H,1,7,10-12H2,2-3H3

AuxInfo 1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s9;d10;;;d13;s9;s15;s12;;;s6s17;s8s14s18s19;s7s8;s11d17;s10s12s16;s11;d12;s1;s2;s3;s4;s9;s9;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s22;s25;/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;4.0496,-5.1216,0;3.9414,-4.1203,0;4.6054,-3.3726,0;2.6366,-2.96,0;6.5357,1.3685,0;6.0358,.5025,0;3.1307,-5.5339,0;2.4548,-4.7874,0;3.3117,-2.2146,0;5.0359,-.4976,0;5.0357,1.5024,0;3.0028,-1.2636,0;5.0358,.5024,0;2.6938,1.3169,0;4.2962,-2.4209,0;2.9557,-3.9137,0;5.5843,-3.5772,0;1.6579,-2.7549,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.2055,-5.5967,0;4.5383,-5.0162,0;7.0357,1.3685,0;6.2857,1.8015,0;6.2858,.0695,0;2.727,-5.8289,0;3.3819,-5.9662,0;2.0494,-4.4947,0;2.1213,-5.1599,0;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;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;5.7404,-4.0522,0;

Duplicates ChEBI181675_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181675_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181675_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181675_t1.sdf

Formula	C₂₁H₂₃N₃O₂
MW	349.43
InChIKey	AIZFZDALDJOIOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
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	3.05
logP	3.4308
PSA	70.91
MR	104.354
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.94704
PM7_Total_Energy_ev	-4037.94155
PM7_Electronic_Energy_ev	-34554.9175
PM7_Dipole_Debye	2.83815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.136
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	353.69
PM7_COSMO_Volue_cubic_ang	426.37
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	8.136
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-4.2965
PM7_Electronigativity_ev	4.2965
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	2.403947421539263
OPENEYE_Name	3-[[2-(1,1-dimethylallyl)-1~{H}-indol-3-yl]methyl]-1-hydroxy-7,8-dihydro-6~{H}-pyrrolo[1,2-a]pyrazin-4-one
SMILES	c1ccc2c(c1)c(c([nH]2)C(C=C)(C)C)Cc3c(=O)n4c(c(n3)O)CCC4
Canonical_SMILES	C=CC(c1[nH]c2c(c1Cc1nc(O)c3n(c1=O)CCC3)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/h4-6,8-9,22,25H,1,7,10-12H2,2-3H3
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/h4-6,8-9,22,25H,1,7,10-12H2,2-3H3
AuxInfo	1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s9;d10;;;d13;s9;s15;s12;;;s6s17;s8s14s18s19;s7s8;s11d17;s10s12s16;s11;d12;s1;s2;s3;s4;s9;s9;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s22;s25;/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;4.0496,-5.1216,0;3.9414,-4.1203,0;4.6054,-3.3726,0;2.6366,-2.96,0;6.5357,1.3685,0;6.0358,.5025,0;3.1307,-5.5339,0;2.4548,-4.7874,0;3.3117,-2.2146,0;5.0359,-.4976,0;5.0357,1.5024,0;3.0028,-1.2636,0;5.0358,.5024,0;2.6938,1.3169,0;4.2962,-2.4209,0;2.9557,-3.9137,0;5.5843,-3.5772,0;1.6579,-2.7549,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.2055,-5.5967,0;4.5383,-5.0162,0;7.0357,1.3685,0;6.2857,1.8015,0;6.2858,.0695,0;2.727,-5.8289,0;3.3819,-5.9662,0;2.0494,-4.4947,0;2.1213,-5.1599,0;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;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;5.7404,-4.0522,0;
Duplicates	ChEBI181675_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181675_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181675_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181675_t1.sdf