CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17721_p0 (6578)

Formula C₁₂H₂₁N₃O₆

MW 303.31

InChIKey KRGPXXHMOXVMMM-HHCUJAEKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -10.3

logP -0.5907

PSA 153.19

MR 75.3195

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.73707

PM7_Total_Energy_ev -4087.47659

PM7_Electronic_Energy_ev -27343.25598

PM7_Dipole_Debye 6.16572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev 0.319

PM7_COSMO_Area_square_ang 335.98

PM7_COSMO_Volue_cubic_ang 365.87

PM7_Electron_Affinity_ev -0.319

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 9.989

PM7_Global_Hardness_ev 4.9945

PM7_Global_Softness_ev 0.20022024226649315

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -1.248625

PM7_Electrophilicity_ev 2.1884373060366404

OPENEYE_Name (1~{S},2~{S})-1-[(3~{S})-3-[[(3~{S})-3-amino-3-carboxy-propyl]amino]-3-carboxy-propyl]azetidine-2-carboxylic acid

SMILES C(=O)(C1CCN1CCC(C(=O)O)NCCC(C(=O)O)N)O

Canonical_SMILES N[C@H](C(=O)O)CCN[C@H](C(=O)O)CCN1CC[C@H]1C(=O)O

InChI 1/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/f/h16,18,20H

InChI_3D 1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1

AuxInfo 1/1/N:8,7,4,10,9,5,12,11,6,3,2,1,14,15,13,18,21,17,20,16,19/E:(16,17)(18,19)(20,21)/F:8,7,4,10,9,5,12,11,6,3,2,1,14,15,13,21,18,20,17,19,16/rA:42cCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;;s7;s8;s2s7;s3s8;s5s6s9;s12;s10s11;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s19;s20;s21;/rC:.9948,-1.0051,0;2.4336,3.816,0;6.4779,2.0529,0;;.0051,.9999,0;.9999,-.0051,0;2.4264,2.4018,0;5.777,3.2813,0;1.7157,1.6983,0;4.8124,3.545,0;3.1371,3.1053,0;6.7416,3.0175,0;1.005,.9948,0;7.7062,2.7538,0;3.8478,3.8088,0;.1262,-1.5007,0;2.6974,4.7806,0;7.1813,1.3422,0;1.8583,-1.5095,0;1.4664,3.5621,0;5.5106,1.7991,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;2.0747,2.7571,0;2.7782,2.0464,0;5.6451,2.799,0;5.9089,3.7636,0;2.0674,1.3429,0;1.364,2.0536,0;4.6805,3.0627,0;4.9443,4.0273,0;3.4889,2.7499,0;6.8735,3.4998,0;8.0615,3.1055,0;7.8331,2.2702,0;3.7209,4.2924,0;2.2925,-1.2617,0;1.1146,3.9174,0;5.3787,1.3168,0;

Duplicates ChEBI17721_p0;ChEBI38113_p0;ChEBI38114_p0;ChEBI38115_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17721_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17721_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17721_p0.sdf

Formula	C₁₂H₂₁N₃O₆
MW	303.31
InChIKey	KRGPXXHMOXVMMM-HHCUJAEKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-10.3
logP	-0.5907
PSA	153.19
MR	75.3195
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.73707
PM7_Total_Energy_ev	-4087.47659
PM7_Electronic_Energy_ev	-27343.25598
PM7_Dipole_Debye	6.16572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	0.319
PM7_COSMO_Area_square_ang	335.98
PM7_COSMO_Volue_cubic_ang	365.87
PM7_Electron_Affinity_ev	-0.319
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	9.989
PM7_Global_Hardness_ev	4.9945
PM7_Global_Softness_ev	0.20022024226649315
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-1.248625
PM7_Electrophilicity_ev	2.1884373060366404
OPENEYE_Name	(1~{S},2~{S})-1-[(3~{S})-3-[[(3~{S})-3-amino-3-carboxy-propyl]amino]-3-carboxy-propyl]azetidine-2-carboxylic acid
SMILES	C(=O)(C1CCN1CCC(C(=O)O)NCCC(C(=O)O)N)O
Canonical_SMILES	N[C@H](C(=O)O)CCN[C@H](C(=O)O)CCN1CC[C@H]1C(=O)O
InChI	1/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/f/h16,18,20H
InChI_3D	1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
AuxInfo	1/1/N:8,7,4,10,9,5,12,11,6,3,2,1,14,15,13,18,21,17,20,16,19/E:(16,17)(18,19)(20,21)/F:8,7,4,10,9,5,12,11,6,3,2,1,14,15,13,21,18,20,17,19,16/rA:42cCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;;s7;s8;s2s7;s3s8;s5s6s9;s12;s10s11;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s19;s20;s21;/rC:.9948,-1.0051,0;2.4336,3.816,0;6.4779,2.0529,0;;.0051,.9999,0;.9999,-.0051,0;2.4264,2.4018,0;5.777,3.2813,0;1.7157,1.6983,0;4.8124,3.545,0;3.1371,3.1053,0;6.7416,3.0175,0;1.005,.9948,0;7.7062,2.7538,0;3.8478,3.8088,0;.1262,-1.5007,0;2.6974,4.7806,0;7.1813,1.3422,0;1.8583,-1.5095,0;1.4664,3.5621,0;5.5106,1.7991,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;2.0747,2.7571,0;2.7782,2.0464,0;5.6451,2.799,0;5.9089,3.7636,0;2.0674,1.3429,0;1.364,2.0536,0;4.6805,3.0627,0;4.9443,4.0273,0;3.4889,2.7499,0;6.8735,3.4998,0;8.0615,3.1055,0;7.8331,2.2702,0;3.7209,4.2924,0;2.2925,-1.2617,0;1.1146,3.9174,0;5.3787,1.3168,0;
Duplicates	ChEBI17721_p0;ChEBI38113_p0;ChEBI38114_p0;ChEBI38115_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17721_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17721_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17721_p0.sdf