CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38160_p7 (12272)

Formula C₁₂H₁₇N₂O₇

MW 301.28

InChIKey PSBHIGYNXQIUQY-UNUPZINPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.83

logP -2.2521

PSA 150.02

MR 75.0325

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.2793

PM7_Total_Energy_ev -4144.1355

PM7_Electronic_Energy_ev -27527.99898

PM7_Dipole_Debye 6.459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.851

PM7_LUMO_Energy_ev 2.281

PM7_COSMO_Area_square_ang 306.22

PM7_COSMO_Volue_cubic_ang 344.2

PM7_Electron_Affinity_ev -2.281

PM7_Ionization_Energy_ev 6.851

PM7_Energy_Gap_ev 9.132

PM7_Global_Hardness_ev 4.566

PM7_Global_Softness_ev 0.21901007446342532

PM7_Chemical_Potential_ev -2.285

PM7_Electronigativity_ev 2.285

PM7_Back_Donation_Energy_ev -1.1415

PM7_Electrophilicity_ev 0.5717504380201489

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

SMILES C(=O)(C(=O)[O-])CC[NH2+]C(C(=O)[O-])CC[NH+]1CCC1C(=O)[O-]

Canonical_SMILES O=C(C(=O)O)CC[NH2+][C@H](C(=O)O)CC[N@@H+]1CC[C@H]1C(=O)O

InChI 1/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/fC12H17N2O7/h13-14H/q-1

InChI_3D 1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p+2/t7-,8-/m0/s1

AuxInfo 1/1/N:8,9,5,11,10,6,12,7,1,4,3,2,14,13,15,18,21,17,20,16,19/E:(16,17)(18,19)(20,21)/F:m/E:m/rA:38cCCCCCCCCCCCCN+N+OOOOO-O-O-HHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s3s5;s1;;s9;s8;s4s9;s6s7s10;s11s12;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s13;s14;/rC:1.0445,8.7447,0;1.9131,9.2403,0;1.9999,-.0102,0;2.0241,4.7397,0;;.0051,.9999,0;.9999,-.0051,0;1.0394,7.7447,0;1.019,3.7448,0;1.0139,2.7448,0;1.0343,6.7447,0;1.0241,4.7448,0;1.005,.9948,0;1.0292,5.7447,0;.1811,9.2491,0;2.7766,8.7359,0;2.4955,-.8788,0;2.5197,3.8711,0;1.9182,10.2403,0;2.5043,.8533,0;2.5285,5.6031,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;1.5394,7.7422,0;.5394,7.7473,0;.519,3.7473,0;1.519,3.7422,0;1.5139,2.7422,0;.5139,2.7473,0;1.5343,6.7422,0;.5343,6.7473,0;.5241,4.7473,0;1.5292,5.7422,0;1.505,.9922,0;.5292,5.7473,0;

Duplicates ChEBI38160_p7;ChEBI58685_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38160_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38160_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38160_p7.sdf

Formula	C₁₂H₁₇N₂O₇
MW	301.28
InChIKey	PSBHIGYNXQIUQY-UNUPZINPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.83
logP	-2.2521
PSA	150.02
MR	75.0325
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.2793
PM7_Total_Energy_ev	-4144.1355
PM7_Electronic_Energy_ev	-27527.99898
PM7_Dipole_Debye	6.459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.851
PM7_LUMO_Energy_ev	2.281
PM7_COSMO_Area_square_ang	306.22
PM7_COSMO_Volue_cubic_ang	344.2
PM7_Electron_Affinity_ev	-2.281
PM7_Ionization_Energy_ev	6.851
PM7_Energy_Gap_ev	9.132
PM7_Global_Hardness_ev	4.566
PM7_Global_Softness_ev	0.21901007446342532
PM7_Chemical_Potential_ev	-2.285
PM7_Electronigativity_ev	2.285
PM7_Back_Donation_Energy_ev	-1.1415
PM7_Electrophilicity_ev	0.5717504380201489
OPENEYE_Name	(1~{S},2~{S})-1-[(3~{S})-3-carboxylato-3-[(3-carboxylato-3-oxo-propyl)ammonio]propyl]azetidin-1-ium-2-carboxylate
SMILES	C(=O)(C(=O)[O-])CC[NH2+]C(C(=O)[O-])CC[NH+]1CCC1C(=O)[O-]
Canonical_SMILES	O=C(C(=O)O)CC[NH2+][C@H](C(=O)O)CC[N@@H+]1CC[C@H]1C(=O)O
InChI	1/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/fC12H17N2O7/h13-14H/q-1
InChI_3D	1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p+2/t7-,8-/m0/s1
AuxInfo	1/1/N:8,9,5,11,10,6,12,7,1,4,3,2,14,13,15,18,21,17,20,16,19/E:(16,17)(18,19)(20,21)/F:m/E:m/rA:38cCCCCCCCCCCCCN+N+OOOOO-O-O-HHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s3s5;s1;;s9;s8;s4s9;s6s7s10;s11s12;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s13;s14;/rC:1.0445,8.7447,0;1.9131,9.2403,0;1.9999,-.0102,0;2.0241,4.7397,0;;.0051,.9999,0;.9999,-.0051,0;1.0394,7.7447,0;1.019,3.7448,0;1.0139,2.7448,0;1.0343,6.7447,0;1.0241,4.7448,0;1.005,.9948,0;1.0292,5.7447,0;.1811,9.2491,0;2.7766,8.7359,0;2.4955,-.8788,0;2.5197,3.8711,0;1.9182,10.2403,0;2.5043,.8533,0;2.5285,5.6031,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;1.5394,7.7422,0;.5394,7.7473,0;.519,3.7473,0;1.519,3.7422,0;1.5139,2.7422,0;.5139,2.7473,0;1.5343,6.7422,0;.5343,6.7473,0;.5241,4.7473,0;1.5292,5.7422,0;1.505,.9922,0;.5292,5.7473,0;
Duplicates	ChEBI38160_p7;ChEBI58685_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38160_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38160_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38160_p7.sdf