CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191667_s0_p0 (105441)

Formula C₁₂H₁₅N₃O₅

MW 281.27

InChIKey GCENCHHONAGMNP-LFJVJVDBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.72

logP 1.1842

PSA 141.75

MR 69.4159

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.50374

PM7_Total_Energy_ev -3711.596

PM7_Electronic_Energy_ev -22831.76641

PM7_Dipole_Debye 2.23027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 305.57

PM7_COSMO_Volue_cubic_ang 324.24

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 2.77247169408897

OPENEYE_Name 4-[2-[(4~{R})-4-amino-4-carboxy-butanoyl]hydrazino]benzoic acid

SMILES c1cc(ccc1C(=O)O)NNC(=O)CCC(C(=O)O)N

Canonical_SMILES O=C(CC[C@H](C(=O)O)N)NNc1ccc(cc1)C(=O)O

InChI 1/C12H15N3O5/c13-9(12(19)20)5-6-10(16)15-14-8-3-1-7(2-4-8)11(17)18/h1-4,9,14H,5-6,13H2,(H,15,16)(H,17,18)(H,19,20)/f/h15,17,19H

InChI_3D 1S/C12H15N3O5/c13-9(12(19)20)5-6-10(16)15-14-8-3-1-7(2-4-8)11(17)18/h1-4,9,14H,5-6,13H2,(H,15,16)(H,17,18)(H,19,20)/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,11,10,5,6,12,8,7,9,13,14,15,17,16,19,18,20/E:(1,2)(3,4)(17,18)(19,20)/F:1,2,3,4,11,10,5,6,12,8,7,9,13,14,15,17,19,16,20,18/E:(1,2)(3,4)/rA:35cCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s10;s9s11;s12;s6;s8s14;d7;d8;d9;s7;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s14;s15;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,4.5104,0;3.9641,5.1444,0;1.7321,5.0104,0;2.5981,5.5104,0;3.4641,6.0104,0;4.3301,6.5104,0;0,3.0104,0;.866,3.5104,0;-.866,-1.5,0;0,5.0104,0;4.9641,5.1444,0;.866,-1.5,0;3.4641,4.2783,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4821,5.4434,0;1.9821,4.5774,0;2.8481,5.0774,0;2.3481,5.9434,0;3.2141,6.4434,0;4.7631,6.2604,0;4.3301,7.0104,0;-.433,3.2604,0;1.299,3.2604,0;.866,-2,0;3.7141,3.8453,0;

Duplicates ChEBI191667_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191667_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191667_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191667_s0_p0.sdf

Formula	C₁₂H₁₅N₃O₅
MW	281.27
InChIKey	GCENCHHONAGMNP-LFJVJVDBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.72
logP	1.1842
PSA	141.75
MR	69.4159
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.50374
PM7_Total_Energy_ev	-3711.596
PM7_Electronic_Energy_ev	-22831.76641
PM7_Dipole_Debye	2.23027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	305.57
PM7_COSMO_Volue_cubic_ang	324.24
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	2.77247169408897
OPENEYE_Name	4-[2-[(4~{R})-4-amino-4-carboxy-butanoyl]hydrazino]benzoic acid
SMILES	c1cc(ccc1C(=O)O)NNC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C(CC[C@H](C(=O)O)N)NNc1ccc(cc1)C(=O)O
InChI	1/C12H15N3O5/c13-9(12(19)20)5-6-10(16)15-14-8-3-1-7(2-4-8)11(17)18/h1-4,9,14H,5-6,13H2,(H,15,16)(H,17,18)(H,19,20)/f/h15,17,19H
InChI_3D	1S/C12H15N3O5/c13-9(12(19)20)5-6-10(16)15-14-8-3-1-7(2-4-8)11(17)18/h1-4,9,14H,5-6,13H2,(H,15,16)(H,17,18)(H,19,20)/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,11,10,5,6,12,8,7,9,13,14,15,17,16,19,18,20/E:(1,2)(3,4)(17,18)(19,20)/F:1,2,3,4,11,10,5,6,12,8,7,9,13,14,15,17,19,16,20,18/E:(1,2)(3,4)/rA:35cCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s10;s9s11;s12;s6;s8s14;d7;d8;d9;s7;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s14;s15;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,4.5104,0;3.9641,5.1444,0;1.7321,5.0104,0;2.5981,5.5104,0;3.4641,6.0104,0;4.3301,6.5104,0;0,3.0104,0;.866,3.5104,0;-.866,-1.5,0;0,5.0104,0;4.9641,5.1444,0;.866,-1.5,0;3.4641,4.2783,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4821,5.4434,0;1.9821,4.5774,0;2.8481,5.0774,0;2.3481,5.9434,0;3.2141,6.4434,0;4.7631,6.2604,0;4.3301,7.0104,0;-.433,3.2604,0;1.299,3.2604,0;.866,-2,0;3.7141,3.8453,0;
Duplicates	ChEBI191667_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191667_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191667_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191667_s0_p0.sdf