CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15336_p7 (4894)

Formula C₁₂H₁₇N₃O₄

MW 267.28

InChIKey SRSPQXBFDCGXIZ-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.84

logP -0.4388

PSA 126.3

MR 69.8421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.57878

PM7_Total_Energy_ev -3442.18428

PM7_Electronic_Energy_ev -23223.15606

PM7_Dipole_Debye 6.07588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 275.89

PM7_COSMO_Volue_cubic_ang 314.39

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 8.56

PM7_Global_Hardness_ev 4.28

PM7_Global_Softness_ev 0.2336448598130841

PM7_Chemical_Potential_ev -4.333

PM7_Electronigativity_ev 4.333

PM7_Back_Donation_Energy_ev -1.07

PM7_Electrophilicity_ev 2.1933281542056076

OPENEYE_Name (2~{S})-2-azaniumyl-5-[2-[4-(hydroxymethyl)phenyl]hydrazino]-5-oxo-pentanoate

SMILES c1cc(ccc1CO)NNC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/f/h13,15H

InChI_3D 1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/p+1/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,11,10,9,5,6,12,7,8,13,14,15,19,16,17,18/E:(1,2)(3,4)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCCCN+NNOOO-OHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s10;s8s11;s12;s6;s7s14;d7;d8;s8;s9;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s19;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;3.9641,5.1444,0;0,-1,0;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;0,5.0104,0;3.4641,4.2783,0;4.9641,5.1444,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.4821,5.4434,0;1.9821,4.5774,0;2.3481,5.9434,0;2.8481,5.0774,0;3.2141,6.4434,0;4.0801,6.9434,0;4.5801,6.0774,0;-.433,3.2604,0;1.299,3.2604,0;.433,-2.25,0;4.7631,6.7604,0;

Duplicates ChEBI15336_p7;ChEBI57285;ChEBI191700_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15336_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15336_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15336_p7.sdf

Formula	C₁₂H₁₇N₃O₄
MW	267.28
InChIKey	SRSPQXBFDCGXIZ-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.84
logP	-0.4388
PSA	126.3
MR	69.8421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.57878
PM7_Total_Energy_ev	-3442.18428
PM7_Electronic_Energy_ev	-23223.15606
PM7_Dipole_Debye	6.07588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	275.89
PM7_COSMO_Volue_cubic_ang	314.39
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	8.56
PM7_Global_Hardness_ev	4.28
PM7_Global_Softness_ev	0.2336448598130841
PM7_Chemical_Potential_ev	-4.333
PM7_Electronigativity_ev	4.333
PM7_Back_Donation_Energy_ev	-1.07
PM7_Electrophilicity_ev	2.1933281542056076
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[2-[4-(hydroxymethyl)phenyl]hydrazino]-5-oxo-pentanoate
SMILES	c1cc(ccc1CO)NNC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/f/h13,15H
InChI_3D	1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/p+1/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,11,10,9,5,6,12,7,8,13,14,15,19,16,17,18/E:(1,2)(3,4)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCCCN+NNOOO-OHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7;s10;s8s11;s12;s6;s7s14;d7;d8;s8;s9;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s19;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,4.5104,0;3.9641,5.1444,0;0,-1,0;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;0,5.0104,0;3.4641,4.2783,0;4.9641,5.1444,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.4821,5.4434,0;1.9821,4.5774,0;2.3481,5.9434,0;2.8481,5.0774,0;3.2141,6.4434,0;4.0801,6.9434,0;4.5801,6.0774,0;-.433,3.2604,0;1.299,3.2604,0;.433,-2.25,0;4.7631,6.7604,0;
Duplicates	ChEBI15336_p7;ChEBI57285;ChEBI191700_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15336_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15336_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15336_p7.sdf