CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5729_p0_t1 (2463)

Formula C₁₂H₂₀N₄O₃

MW 268.32

InChIKey MMFKFJORZBJVNF-NBSZPHCENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

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 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.73

logP -0.4309

PSA 122.72

MR 70.7483

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.93325

PM7_Total_Energy_ev -3373.65187

PM7_Electronic_Energy_ev -23903.50363

PM7_Dipole_Debye 14.03863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 291.65

PM7_COSMO_Volue_cubic_ang 331.12

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 3.0669626690772733

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoate

SMILES c1c([nH]cn1)CC(C(=O)NC(C(=O)[O-])CC(C)C)[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1[nH]cnc1

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/h13,15-16H

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)/p+1/t9-,10-/m0/s1

AuxInfo 1/1/N:6,7,9,8,1,2,12,3,10,11,4,5,16,13,14,15,18,17,19/E:(1,2)(18,19)/F:m/E:m/rA:39cCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;s3;;s4s8;s5s9;s6s7s9;s1d2;s2s3;s4s11;s10;s5;d4;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.9523,5.1656,0;-4.472,3.8806,0;-5.1145,5.1404,0;-1.2577,1.2606,0;-3.2121,4.5231,0;-2.2089,1.5692,0;-2.261,4.2144,0;-4.1633,4.8317,0;1.0014,0,0;.5007,1.5426,0;-2.5696,3.2633,0;-3.16,1.8779,0;-2.6217,5.9085,0;-.9221,2.7287,0;-.9742,5.3739,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.9964,3.7262,0;-4.9476,4.0349,0;-4.6263,3.405,0;-5.2688,4.6648,0;-4.9602,5.616,0;-5.5901,5.2947,0;-1.412,.785,0;-1.1034,1.7361,0;-3.3665,4.0475,0;-3.0578,4.9987,0;-2.3632,1.0936,0;-1.7854,4.0601,0;-4.009,5.3073,0;.4999,2.0426,0;-3.0587,3.1591,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;

Duplicates ChEBI5729_p0_t1;ChEBI5729_p7_t1;ChEBI147392_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p0_t1.sdf

Formula	C₁₂H₂₀N₄O₃
MW	268.32
InChIKey	MMFKFJORZBJVNF-NBSZPHCENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
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	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.73
logP	-0.4309
PSA	122.72
MR	70.7483
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.93325
PM7_Total_Energy_ev	-3373.65187
PM7_Electronic_Energy_ev	-23903.50363
PM7_Dipole_Debye	14.03863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	291.65
PM7_COSMO_Volue_cubic_ang	331.12
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	3.0669626690772733
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoate
SMILES	c1c([nH]cn1)CC(C(=O)NC(C(=O)[O-])CC(C)C)[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1[nH]cnc1
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/h13,15-16H
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)/p+1/t9-,10-/m0/s1
AuxInfo	1/1/N:6,7,9,8,1,2,12,3,10,11,4,5,16,13,14,15,18,17,19/E:(1,2)(18,19)/F:m/E:m/rA:39cCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;s3;;s4s8;s5s9;s6s7s9;s1d2;s2s3;s4s11;s10;s5;d4;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.9523,5.1656,0;-4.472,3.8806,0;-5.1145,5.1404,0;-1.2577,1.2606,0;-3.2121,4.5231,0;-2.2089,1.5692,0;-2.261,4.2144,0;-4.1633,4.8317,0;1.0014,0,0;.5007,1.5426,0;-2.5696,3.2633,0;-3.16,1.8779,0;-2.6217,5.9085,0;-.9221,2.7287,0;-.9742,5.3739,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.9964,3.7262,0;-4.9476,4.0349,0;-4.6263,3.405,0;-5.2688,4.6648,0;-4.9602,5.616,0;-5.5901,5.2947,0;-1.412,.785,0;-1.1034,1.7361,0;-3.3665,4.0475,0;-3.0578,4.9987,0;-2.3632,1.0936,0;-1.7854,4.0601,0;-4.009,5.3073,0;.4999,2.0426,0;-3.0587,3.1591,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;
Duplicates	ChEBI5729_p0_t1;ChEBI5729_p7_t1;ChEBI147392_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5729_p0_t1.sdf