CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5729_p0_t0 (2462)

Formula C₁₂H₂₀N₄O₃

MW 268.32

InChIKey MMFKFJORZBJVNF-AQCGAFNYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.1

logP 0.9862

PSA 121.1

MR 69.4906

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.98847

PM7_Total_Energy_ev -3375.33026

PM7_Electronic_Energy_ev -24074.04689

PM7_Dipole_Debye 8.59938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev 0.105

PM7_COSMO_Area_square_ang 290.18

PM7_COSMO_Volue_cubic_ang 337.93

PM7_Electron_Affinity_ev -0.105

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 9.633

PM7_Global_Hardness_ev 4.8165

PM7_Global_Softness_ev 0.2076196408180214

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -1.204125

PM7_Electrophilicity_ev 2.3043945032700095

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-4-methyl-pentanoic acid

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

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

InChI 1/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/f/h14,16,18H

InChI_3D 1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1

AuxInfo 1/1/N:6,7,9,8,1,2,12,3,10,11,4,5,15,14,13,16,17,18,19/E:(1,2)(18,19)/F:6,7,9,8,1,2,12,3,10,11,4,5,15,14,13,16,17,19,18/E:(1,2)/rA:39cCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;s3;;s4s8;s5s9;s6s7s9;d2s3;s1s2;s10;s4s11;d4;d5;s5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s16;s19;/rC:;1.6196,0,0;.3065,-.9519,0;-1.4601,-3.3766,0;-2.2323,-5.9072,0;.5619,-5.4684,0;.7813,-6.8655,0;-.2824,-1.7601,0;-.8352,-5.6878,0;-.8712,-2.5684,0;-1.6434,-5.0989,0;-.0269,-6.2766,0;1.3079,-.9519,0;.8072,.5907,0;-1.6795,-1.9795,0;-1.0546,-4.2907,0;-2.4545,-3.2708,0;-3.2267,-5.8013,0;-1.8267,-6.8213,0;-.4756,.1543,0;2.0953,.1539,0;.1578,-5.174,0;.966,-5.7628,0;.8564,-5.0643,0;1.0757,-6.4614,0;.4869,-7.2696,0;1.1854,-7.1599,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.5407,-5.2837,0;-1.1296,-6.0919,0;-.4671,-2.8628,0;-2.0475,-4.8045,0;-.3214,-6.6808,0;.8064,1.0907,0;-2.1365,-2.1823,0;-1.6265,-1.4823,0;-.5574,-4.3436,0;-2.1212,-7.2254,0;

Duplicates ChEBI5729_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p0_t0.sdf

Formula	C₁₂H₂₀N₄O₃
MW	268.32
InChIKey	MMFKFJORZBJVNF-AQCGAFNYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.1
logP	0.9862
PSA	121.1
MR	69.4906
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.98847
PM7_Total_Energy_ev	-3375.33026
PM7_Electronic_Energy_ev	-24074.04689
PM7_Dipole_Debye	8.59938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	0.105
PM7_COSMO_Area_square_ang	290.18
PM7_COSMO_Volue_cubic_ang	337.93
PM7_Electron_Affinity_ev	-0.105
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	9.633
PM7_Global_Hardness_ev	4.8165
PM7_Global_Softness_ev	0.2076196408180214
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-1.204125
PM7_Electrophilicity_ev	2.3043945032700095
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-4-methyl-pentanoic acid
SMILES	c1c(nc[nH]1)CC(C(=O)NC(C(=O)O)CC(C)C)N
Canonical_SMILES	N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1nc[nH]c1
InChI	1/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/f/h14,16,18H
InChI_3D	1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1
AuxInfo	1/1/N:6,7,9,8,1,2,12,3,10,11,4,5,15,14,13,16,17,18,19/E:(1,2)(18,19)/F:6,7,9,8,1,2,12,3,10,11,4,5,15,14,13,16,17,19,18/E:(1,2)/rA:39cCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;s3;;s4s8;s5s9;s6s7s9;d2s3;s1s2;s10;s4s11;d4;d5;s5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s16;s19;/rC:;1.6196,0,0;.3065,-.9519,0;-1.4601,-3.3766,0;-2.2323,-5.9072,0;.5619,-5.4684,0;.7813,-6.8655,0;-.2824,-1.7601,0;-.8352,-5.6878,0;-.8712,-2.5684,0;-1.6434,-5.0989,0;-.0269,-6.2766,0;1.3079,-.9519,0;.8072,.5907,0;-1.6795,-1.9795,0;-1.0546,-4.2907,0;-2.4545,-3.2708,0;-3.2267,-5.8013,0;-1.8267,-6.8213,0;-.4756,.1543,0;2.0953,.1539,0;.1578,-5.174,0;.966,-5.7628,0;.8564,-5.0643,0;1.0757,-6.4614,0;.4869,-7.2696,0;1.1854,-7.1599,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.5407,-5.2837,0;-1.1296,-6.0919,0;-.4671,-2.8628,0;-2.0475,-4.8045,0;-.3214,-6.6808,0;.8064,1.0907,0;-2.1365,-2.1823,0;-1.6265,-1.4823,0;-.5574,-4.3436,0;-2.1212,-7.2254,0;
Duplicates	ChEBI5729_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p0_t0.sdf