CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181417_m3_p0 (96973)

Formula C₆H₁₁N₃O

MW 141.17

InChIKey ZQISRDCJNBUVMM-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.73

logP -0.0279

PSA 74.93

MR 37.0369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.38448

PM7_Total_Energy_ev -1738.85662

PM7_Electronic_Energy_ev -8716.93818

PM7_Dipole_Debye 5.59925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev 0.526

PM7_COSMO_Area_square_ang 178.26

PM7_COSMO_Volue_cubic_ang 179.42

PM7_Electron_Affinity_ev -0.526

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 10.067

PM7_Global_Hardness_ev 5.0335

PM7_Global_Softness_ev 0.19866891824774013

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -1.258375

PM7_Electrophilicity_ev 2.018233460812556

OPENEYE_Name (2~{S})-2-amino-3-(1~{H}-imidazol-5-yl)propan-1-ol

SMILES c1c([nH]cn1)CC(CO)N

Canonical_SMILES N[C@H](CO)Cc1cnc[nH]1

InChI 1/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/f/h9H

InChI_3D 1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:4,1,5,2,6,3,9,7,8,10/F:m/rA:21cCCCCCCNNNOHHHHHHHHHHH/rB:;d1;s3;;s4s5;s1d2;s2s3;s6;s5;s1;s2;s4;s4;s5;s5;s6;s8;s9;s9;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;-3.16,1.8779,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-4.1112,2.1865,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-2.0545,2.0448,0;.4999,2.0426,0;-2.1828,.2466,0;-3.0065,.5139,0;-4.4826,1.8518,0;

Duplicates ChEBI181417_m3_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181417_m3_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181417_m3_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181417_m3_p0.sdf

Formula	C₆H₁₁N₃O
MW	141.17
InChIKey	ZQISRDCJNBUVMM-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.73
logP	-0.0279
PSA	74.93
MR	37.0369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.38448
PM7_Total_Energy_ev	-1738.85662
PM7_Electronic_Energy_ev	-8716.93818
PM7_Dipole_Debye	5.59925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	0.526
PM7_COSMO_Area_square_ang	178.26
PM7_COSMO_Volue_cubic_ang	179.42
PM7_Electron_Affinity_ev	-0.526
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	10.067
PM7_Global_Hardness_ev	5.0335
PM7_Global_Softness_ev	0.19866891824774013
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-1.258375
PM7_Electrophilicity_ev	2.018233460812556
OPENEYE_Name	(2~{S})-2-amino-3-(1~{H}-imidazol-5-yl)propan-1-ol
SMILES	c1c([nH]cn1)CC(CO)N
Canonical_SMILES	N[C@H](CO)Cc1cnc[nH]1
InChI	1/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/f/h9H
InChI_3D	1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:4,1,5,2,6,3,9,7,8,10/F:m/rA:21cCCCCCCNNNOHHHHHHHHHHH/rB:;d1;s3;;s4s5;s1d2;s2s3;s6;s5;s1;s2;s4;s4;s5;s5;s6;s8;s9;s9;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;-3.16,1.8779,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-4.1112,2.1865,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-2.0545,2.0448,0;.4999,2.0426,0;-2.1828,.2466,0;-3.0065,.5139,0;-4.4826,1.8518,0;
Duplicates	ChEBI181417_m3_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181417_m3_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181417_m3_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181417_m3_p0.sdf