CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16255_p0_t0 (5494)

Formula C₆H₁₁N₃O

MW 141.17

InChIKey ZQISRDCJNBUVMM-FZOZFQFYNA-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 -1.39

logP -0.0279

PSA 74.93

MR 37.0369

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.50207

PM7_Total_Energy_ev -1738.90608

PM7_Electronic_Energy_ev -8725.09817

PM7_Dipole_Debye 4.67941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev 0.52

PM7_COSMO_Area_square_ang 178

PM7_COSMO_Volue_cubic_ang 177.85

PM7_Electron_Affinity_ev -0.52

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 10.06

PM7_Global_Hardness_ev 5.03

PM7_Global_Softness_ev 0.1988071570576541

PM7_Chemical_Potential_ev -4.51

PM7_Electronigativity_ev 4.51

PM7_Back_Donation_Energy_ev -1.2575

PM7_Electrophilicity_ev 2.0218787276341947

OPENEYE_Name (2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propan-1-ol

SMILES c1c(nc[nH]1)CC(CO)N

Canonical_SMILES N[C@H](CO)Cc1c[nH]cn1

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/h8H

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:4,1,5,2,6,3,9,8,7,10/F:m/rA:21cCCCCCCNNNOHHHHHHHHHHH/rB:;d1;s3;;s4s5;d2s3;s1s2;s6;s5;s1;s2;s4;s4;s5;s5;s6;s8;s9;s9;s10;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;-1.4601,-3.3766,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-.063,-3.1572,0;-2.0489,-4.1848,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.2753,-2.2739,0;.8064,1.0907,0;.3941,-2.9545,0;-.1159,-3.6544,0;-1.8462,-4.6419,0;

Duplicates ChEBI16255_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16255_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16255_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16255_p0_t0.sdf

Formula	C₆H₁₁N₃O
MW	141.17
InChIKey	ZQISRDCJNBUVMM-FZOZFQFYNA-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	-1.39
logP	-0.0279
PSA	74.93
MR	37.0369
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.50207
PM7_Total_Energy_ev	-1738.90608
PM7_Electronic_Energy_ev	-8725.09817
PM7_Dipole_Debye	4.67941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	0.52
PM7_COSMO_Area_square_ang	178
PM7_COSMO_Volue_cubic_ang	177.85
PM7_Electron_Affinity_ev	-0.52
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	10.06
PM7_Global_Hardness_ev	5.03
PM7_Global_Softness_ev	0.1988071570576541
PM7_Chemical_Potential_ev	-4.51
PM7_Electronigativity_ev	4.51
PM7_Back_Donation_Energy_ev	-1.2575
PM7_Electrophilicity_ev	2.0218787276341947
OPENEYE_Name	(2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propan-1-ol
SMILES	c1c(nc[nH]1)CC(CO)N
Canonical_SMILES	N[C@H](CO)Cc1c[nH]cn1
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/h8H
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:4,1,5,2,6,3,9,8,7,10/F:m/rA:21cCCCCCCNNNOHHHHHHHHHHH/rB:;d1;s3;;s4s5;d2s3;s1s2;s6;s5;s1;s2;s4;s4;s5;s5;s6;s8;s9;s9;s10;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;-1.4601,-3.3766,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-.063,-3.1572,0;-2.0489,-4.1848,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.2753,-2.2739,0;.8064,1.0907,0;.3941,-2.9545,0;-.1159,-3.6544,0;-1.8462,-4.6419,0;
Duplicates	ChEBI16255_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16255_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16255_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16255_p0_t0.sdf