CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192571_t1 (106128)

Formula C₉H₁₁N₃O₂

MW 193.2

InChIKey GQMITBIWJJMLNQ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 0.8651

PSA 74.07

MR 51.1797

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.34011

PM7_Total_Energy_ev -2401.68681

PM7_Electronic_Energy_ev -13515.04344

PM7_Dipole_Debye 3.24776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.281

PM7_LUMO_Energy_ev 0.238

PM7_COSMO_Area_square_ang 217.77

PM7_COSMO_Volue_cubic_ang 227.21

PM7_Electron_Affinity_ev -0.238

PM7_Ionization_Energy_ev 8.281

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -4.0215

PM7_Electronigativity_ev 4.0215

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 1.8983991372226787

OPENEYE_Name 1-[2-(1~{H}-imidazol-5-yl)ethyl]pyrrole-2,5-diol

SMILES c1c([nH]cn1)CCn2c(ccc2O)O

Canonical_SMILES Oc1ccc(n1CCc1cnc[nH]1)O

InChI 1/C9H11N3O2/c13-8-1-2-9(14)12(8)4-3-7-5-10-6-11-7/h1-2,5-6,13-14H,3-4H2,(H,10,11)/f/h11H

InChI_3D 1S/C9H11N3O2/c13-8-1-2-9(14)12(8)4-3-7-5-10-6-11-7/h1-2,5-6,13-14H,3-4H2,(H,10,11)

AuxInfo 1/1/N:6,7,8,9,1,2,3,4,5,10,11,12,13,14/E:(1,2)(8,9)(13,14)/F:m/E:m/rA:25nCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;;;d4;d5s6;s3;s8;s1d2;s2s3;s4s5s9;s4;s5;s1;s2;s6;s7;s8;s8;s9;s9;s11;s13;s14;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.4714,2.8286,0;-3.9737,1.2886,0;-4.4713,2.8323,0;-4.7819,1.8802,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-2.883,3.6371,0;-3.9762,.2886,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.7642,3.2376,0;-5.2577,1.7268,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.086,4.0941,0;-3.5438,.0375,0;

Duplicates ChEBI192571_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192571_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192571_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192571_t1.sdf

Formula	C₉H₁₁N₃O₂
MW	193.2
InChIKey	GQMITBIWJJMLNQ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	0.8651
PSA	74.07
MR	51.1797
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.34011
PM7_Total_Energy_ev	-2401.68681
PM7_Electronic_Energy_ev	-13515.04344
PM7_Dipole_Debye	3.24776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.281
PM7_LUMO_Energy_ev	0.238
PM7_COSMO_Area_square_ang	217.77
PM7_COSMO_Volue_cubic_ang	227.21
PM7_Electron_Affinity_ev	-0.238
PM7_Ionization_Energy_ev	8.281
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-4.0215
PM7_Electronigativity_ev	4.0215
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	1.8983991372226787
OPENEYE_Name	1-[2-(1~{H}-imidazol-5-yl)ethyl]pyrrole-2,5-diol
SMILES	c1c([nH]cn1)CCn2c(ccc2O)O
Canonical_SMILES	Oc1ccc(n1CCc1cnc[nH]1)O
InChI	1/C9H11N3O2/c13-8-1-2-9(14)12(8)4-3-7-5-10-6-11-7/h1-2,5-6,13-14H,3-4H2,(H,10,11)/f/h11H
InChI_3D	1S/C9H11N3O2/c13-8-1-2-9(14)12(8)4-3-7-5-10-6-11-7/h1-2,5-6,13-14H,3-4H2,(H,10,11)
AuxInfo	1/1/N:6,7,8,9,1,2,3,4,5,10,11,12,13,14/E:(1,2)(8,9)(13,14)/F:m/E:m/rA:25nCCCCCCCCCNNNOOHHHHHHHHHHH/rB:;d1;;;d4;d5s6;s3;s8;s1d2;s2s3;s4s5s9;s4;s5;s1;s2;s6;s7;s8;s8;s9;s9;s11;s13;s14;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.4714,2.8286,0;-3.9737,1.2886,0;-4.4713,2.8323,0;-4.7819,1.8802,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-2.883,3.6371,0;-3.9762,.2886,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.7642,3.2376,0;-5.2577,1.7268,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.086,4.0941,0;-3.5438,.0375,0;
Duplicates	ChEBI192571_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192571_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192571_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192571_t1.sdf