CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17721_p7 (6579)

Formula C₁₂H₂₁N₃O₆

MW 303.31

InChIKey KRGPXXHMOXVMMM-GAKSAGRZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -8.16

logP -3.2107

PSA 160.59

MR 78.7976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.13729

PM7_Total_Energy_ev -4085.88502

PM7_Electronic_Energy_ev -30106.56922

PM7_Dipole_Debye 12.23211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 291.62

PM7_COSMO_Volue_cubic_ang 349.1

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -5.205

PM7_Electronigativity_ev 5.205

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 3.3405702836004934

OPENEYE_Name (1~{S},2~{S})-1-[(3~{S})-3-[[(3~{S})-3-azaniumyl-3-carboxylato-propyl]ammonio]-3-carboxylato-propyl]azetidin-1-ium-2-carboxylate

SMILES C(=O)(C1CC[NH+]1CCC(C(=O)[O-])[NH2+]CCC(C(=O)[O-])[NH3+])[O-]

Canonical_SMILES [NH3+][C@H](C(=O)O)CC[NH2+][C@H](C(=O)O)CC[N@@H+]1CC[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/h13-15H

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)/p+3/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:m/E:m/rA:42cCCCCCCCCCCCCN+N+N+OOOO-O-O-HHHHHHHHHHHHHHHHHHHHH/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;s13;s14;s15;/rC:1.9999,-.0102,0;2.0241,4.7397,0;2.0445,8.7396,0;;.0051,.9999,0;.9999,-.0051,0;1.019,3.7448,0;1.0394,7.7447,0;1.0139,2.7448,0;1.0343,6.7447,0;1.0241,4.7448,0;1.0445,8.7447,0;1.005,.9948,0;1.0496,9.7447,0;1.0292,5.7447,0;2.4955,-.8788,0;2.5197,3.8711,0;2.5401,7.871,0;2.5043,.8533,0;2.5285,5.6031,0;2.5489,9.6031,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;.519,3.7473,0;1.519,3.7422,0;.5394,7.7473,0;1.5394,7.7422,0;.5139,2.7473,0;1.5139,2.7422,0;1.5343,6.7422,0;.5343,6.7473,0;.5241,4.7473,0;.5445,8.7472,0;.5496,9.7472,0;1.5496,9.7421,0;1.5292,5.7422,0;1.505,.9922,0;1.0522,10.2447,0;.5292,5.7473,0;

Duplicates ChEBI17721_p7;ChEBI38113_p7;ChEBI38114_p7;ChEBI38115_p7;ChEBI62921_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17721_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17721_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17721_p7.sdf

Formula	C₁₂H₂₁N₃O₆
MW	303.31
InChIKey	KRGPXXHMOXVMMM-GAKSAGRZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-8.16
logP	-3.2107
PSA	160.59
MR	78.7976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.13729
PM7_Total_Energy_ev	-4085.88502
PM7_Electronic_Energy_ev	-30106.56922
PM7_Dipole_Debye	12.23211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	291.62
PM7_COSMO_Volue_cubic_ang	349.1
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-5.205
PM7_Electronigativity_ev	5.205
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	3.3405702836004934
OPENEYE_Name	(1~{S},2~{S})-1-[(3~{S})-3-[[(3~{S})-3-azaniumyl-3-carboxylato-propyl]ammonio]-3-carboxylato-propyl]azetidin-1-ium-2-carboxylate
SMILES	C(=O)(C1CC[NH+]1CCC(C(=O)[O-])[NH2+]CCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CC[NH2+][C@H](C(=O)O)CC[N@@H+]1CC[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/h13-15H
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)/p+3/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:m/E:m/rA:42cCCCCCCCCCCCCN+N+N+OOOO-O-O-HHHHHHHHHHHHHHHHHHHHH/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;s13;s14;s15;/rC:1.9999,-.0102,0;2.0241,4.7397,0;2.0445,8.7396,0;;.0051,.9999,0;.9999,-.0051,0;1.019,3.7448,0;1.0394,7.7447,0;1.0139,2.7448,0;1.0343,6.7447,0;1.0241,4.7448,0;1.0445,8.7447,0;1.005,.9948,0;1.0496,9.7447,0;1.0292,5.7447,0;2.4955,-.8788,0;2.5197,3.8711,0;2.5401,7.871,0;2.5043,.8533,0;2.5285,5.6031,0;2.5489,9.6031,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;.519,3.7473,0;1.519,3.7422,0;.5394,7.7473,0;1.5394,7.7422,0;.5139,2.7473,0;1.5139,2.7422,0;1.5343,6.7422,0;.5343,6.7473,0;.5241,4.7473,0;.5445,8.7472,0;.5496,9.7472,0;1.5496,9.7421,0;1.5292,5.7422,0;1.505,.9922,0;1.0522,10.2447,0;.5292,5.7473,0;
Duplicates	ChEBI17721_p7;ChEBI38113_p7;ChEBI38114_p7;ChEBI38115_p7;ChEBI62921_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17721_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17721_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17721_p7.sdf