CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16029_p0_t0 (5349)

Formula C₈H₁₃N₃O₂

MW 183.21

InChIKey IMOBSLOLPCWZKQ-ULJANMDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.45

logP -0.033

PSA 69.22

MR 47.4495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.32761

PM7_Total_Energy_ev -2306.85528

PM7_Electronic_Energy_ev -13203.37753

PM7_Dipole_Debye 3.01238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev 0.605

PM7_COSMO_Area_square_ang 212.58

PM7_COSMO_Volue_cubic_ang 227.8

PM7_Electron_Affinity_ev -0.605

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 9.617

PM7_Global_Hardness_ev 4.8085

PM7_Global_Softness_ev 0.2079650618696059

PM7_Chemical_Potential_ev -4.2035

PM7_Electronigativity_ev 4.2035

PM7_Back_Donation_Energy_ev -1.202125

PM7_Electrophilicity_ev 1.8373102058854112

OPENEYE_Name (2~{S})-2-(dimethylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid

SMILES c1c(nc[nH]1)CC(C(=O)O)N(C)C

Canonical_SMILES CN([C@H](C(=O)O)Cc1nc[nH]c1)C

InChI 1/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/f/h9,12H

InChI_3D 1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1

AuxInfo 1/1/N:5,6,7,1,2,3,8,4,10,9,11,12,13/E:(1,2)(12,13)/F:5,6,7,1,2,3,8,4,10,9,11,13,12/E:(1,2)/rA:26cCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;;;;s3;s4s7;d2s3;s1s2;s5s6s8;d4;s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;s13;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;-1.0546,-4.2907,0;-2.4545,-3.2708,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-2.5935,-2.385,0;-1.5736,-.9851,0;-.4756,.1543,0;2.0953,.1539,0;-1.5116,-4.4935,0;-.5975,-4.0879,0;-.8518,-4.7477,0;-2.5074,-3.768,0;-2.9516,-3.2178,0;-2.4015,-2.7736,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.9777,-.6907,0;

Duplicates ChEBI16029_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p0_t0.sdf

Formula	C₈H₁₃N₃O₂
MW	183.21
InChIKey	IMOBSLOLPCWZKQ-ULJANMDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.45
logP	-0.033
PSA	69.22
MR	47.4495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.32761
PM7_Total_Energy_ev	-2306.85528
PM7_Electronic_Energy_ev	-13203.37753
PM7_Dipole_Debye	3.01238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	0.605
PM7_COSMO_Area_square_ang	212.58
PM7_COSMO_Volue_cubic_ang	227.8
PM7_Electron_Affinity_ev	-0.605
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	9.617
PM7_Global_Hardness_ev	4.8085
PM7_Global_Softness_ev	0.2079650618696059
PM7_Chemical_Potential_ev	-4.2035
PM7_Electronigativity_ev	4.2035
PM7_Back_Donation_Energy_ev	-1.202125
PM7_Electrophilicity_ev	1.8373102058854112
OPENEYE_Name	(2~{S})-2-(dimethylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid
SMILES	c1c(nc[nH]1)CC(C(=O)O)N(C)C
Canonical_SMILES	CN([C@H](C(=O)O)Cc1nc[nH]c1)C
InChI	1/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/f/h9,12H
InChI_3D	1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1
AuxInfo	1/1/N:5,6,7,1,2,3,8,4,10,9,11,12,13/E:(1,2)(12,13)/F:5,6,7,1,2,3,8,4,10,9,11,13,12/E:(1,2)/rA:26cCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;;;;s3;s4s7;d2s3;s1s2;s5s6s8;d4;s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;s13;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;-1.0546,-4.2907,0;-2.4545,-3.2708,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-2.5935,-2.385,0;-1.5736,-.9851,0;-.4756,.1543,0;2.0953,.1539,0;-1.5116,-4.4935,0;-.5975,-4.0879,0;-.8518,-4.7477,0;-2.5074,-3.768,0;-2.9516,-3.2178,0;-2.4015,-2.7736,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.9777,-.6907,0;
Duplicates	ChEBI16029_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16029_p0_t0.sdf