CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32024_m1_p0 (9986)

Formula C₉H₁₂N₄O₃

MW 224.22

InChIKey PPDLYIDQBLYMJV-ASEBUHOENA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.64

logP -0.0384

PSA 121.1

MR 55.0696

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.59394

PM7_Total_Energy_ev -2898.68565

PM7_Electronic_Energy_ev -16833.53842

PM7_Dipole_Debye 4.33634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.019

PM7_LUMO_Energy_ev 7.171

PM7_COSMO_Area_square_ang 249.67

PM7_COSMO_Volue_cubic_ang 259.52

PM7_Electron_Affinity_ev -7.171

PM7_Ionization_Energy_ev 1.019

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev 3.076

PM7_Electronigativity_ev -3.076

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 1.155284004884005

OPENEYE_Name (2~{R})-2-(3-aminopropanoylazanidyl)-3-(1~{H}-imidazol-5-yl)propanoate

SMILES c1c([nH]cn1)CC(C(=O)[O-])[N-]C(=O)CCN

Canonical_SMILES NCCC(=O)N[C@@H](C(=O)O)Cc1[nH]cnc1

InChI 1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H3,11,12,13,14,15,16)/p-2/fC9H12N4O3/h12H/q-2

InChI_3D 1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m1/s1

AuxInfo 1/6/N:7,8,6,1,2,3,9,4,5,13,10,12,11,15,14,16/E:(15,16)/F:m/E:m/rA:28cCCCCCCCCCNN-NNO-OOHHHHHHHHHHHH/rB:;d1;;;s3;s4;s7;s5s6;s1d2;s4s9;s2s3;s8;s5;d4;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s12;s13;s13;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.4956,.4097,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-3.8042,-.5414,0;-4.1129,-1.4926,0;-2.2089,1.5692,0;1.0014,0,0;-2.5175,.618,0;.5007,1.5426,0;-4.4215,-2.4438,0;-2.5696,3.2633,0;-4.165,1.1526,0;-.9221,2.7287,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-4.2798,-.3871,0;-3.3286,-.6958,0;-4.5885,-1.3383,0;-3.6373,-1.6469,0;-2.6844,1.7235,0;.4999,2.0426,0;-4.9106,-2.5479,0;-4.0868,-2.8152,0;

Duplicates ChEBI32024_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32024_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32024_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32024_m1_p0.sdf

Formula	C₉H₁₂N₄O₃
MW	224.22
InChIKey	PPDLYIDQBLYMJV-ASEBUHOENA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.64
logP	-0.0384
PSA	121.1
MR	55.0696
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.59394
PM7_Total_Energy_ev	-2898.68565
PM7_Electronic_Energy_ev	-16833.53842
PM7_Dipole_Debye	4.33634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.019
PM7_LUMO_Energy_ev	7.171
PM7_COSMO_Area_square_ang	249.67
PM7_COSMO_Volue_cubic_ang	259.52
PM7_Electron_Affinity_ev	-7.171
PM7_Ionization_Energy_ev	1.019
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	3.076
PM7_Electronigativity_ev	-3.076
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	1.155284004884005
OPENEYE_Name	(2~{R})-2-(3-aminopropanoylazanidyl)-3-(1~{H}-imidazol-5-yl)propanoate
SMILES	c1c([nH]cn1)CC(C(=O)[O-])[N-]C(=O)CCN
Canonical_SMILES	NCCC(=O)N[C@@H](C(=O)O)Cc1[nH]cnc1
InChI	1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H3,11,12,13,14,15,16)/p-2/fC9H12N4O3/h12H/q-2
InChI_3D	1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m1/s1
AuxInfo	1/6/N:7,8,6,1,2,3,9,4,5,13,10,12,11,15,14,16/E:(15,16)/F:m/E:m/rA:28cCCCCCCCCCNN-NNO-OOHHHHHHHHHHHH/rB:;d1;;;s3;s4;s7;s5s6;s1d2;s4s9;s2s3;s8;s5;d4;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s12;s13;s13;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.4956,.4097,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-3.8042,-.5414,0;-4.1129,-1.4926,0;-2.2089,1.5692,0;1.0014,0,0;-2.5175,.618,0;.5007,1.5426,0;-4.4215,-2.4438,0;-2.5696,3.2633,0;-4.165,1.1526,0;-.9221,2.7287,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-4.2798,-.3871,0;-3.3286,-.6958,0;-4.5885,-1.3383,0;-3.6373,-1.6469,0;-2.6844,1.7235,0;.4999,2.0426,0;-4.9106,-2.5479,0;-4.0868,-2.8152,0;
Duplicates	ChEBI32024_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32024_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32024_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32024_m1_p0.sdf