CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19274_p7 (7099)

Formula C₁₂H₁₉N₂O₇

MW 303.29

InChIKey CUZKLRTTYZOCSD-XTRMIERINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.85

logP -2.4603

PSA 153.18

MR 75.9943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.48498

PM7_Total_Energy_ev -4171.2108

PM7_Electronic_Energy_ev -28970.58921

PM7_Dipole_Debye 9.7836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.56

PM7_LUMO_Energy_ev 2.605

PM7_COSMO_Area_square_ang 300.36

PM7_COSMO_Volue_cubic_ang 346.47

PM7_Electron_Affinity_ev -2.605

PM7_Ionization_Energy_ev 6.56

PM7_Energy_Gap_ev 9.165

PM7_Global_Hardness_ev 4.5825

PM7_Global_Softness_ev 0.2182214948172395

PM7_Chemical_Potential_ev -1.9775

PM7_Electronigativity_ev 1.9775

PM7_Back_Donation_Energy_ev -1.145625

PM7_Electrophilicity_ev 0.4266782596835788

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

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

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

InChI 1/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/fC12H19N2O7/h13-14H/q-1

InChI_3D 1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p+2/t7-,8-,9-/m0/s1

AuxInfo 1/1/N:8,7,4,10,9,5,11,6,12,2,1,3,14,13,21,16,19,15,18,17,20/E:(16,17)(18,19)(20,21)/F:m/E:m/rA:40cCCCCCCCCCCCCN+N+OOOO-O-O-OHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;;s7;s8;s2s7;s3s8;s5s6s9;s10s11;d1;d2;d3;s1;s2;s3;s12;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s21;s13;s14;/rC:1.9999,-.0102,0;2.0241,4.7397,0;1.0496,9.7447,0;;.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;1.0292,5.7447,0;2.4955,-.8788,0;2.5197,3.8711,0;1.9182,10.2403,0;2.5043,.8533,0;2.5285,5.6031,0;.1862,10.2491,0;2.0445,8.7396,0;-.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;1.5139,2.7422,0;.5139,2.7473,0;1.5343,6.7422,0;.5343,6.7473,0;.5241,4.7473,0;.5445,8.7472,0;1.5292,5.7422,0;2.2967,9.1713,0;1.505,.9922,0;.5292,5.7473,0;

Duplicates ChEBI19274_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19274_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19274_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19274_p7.sdf

Formula	C₁₂H₁₉N₂O₇
MW	303.29
InChIKey	CUZKLRTTYZOCSD-XTRMIERINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.85
logP	-2.4603
PSA	153.18
MR	75.9943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.48498
PM7_Total_Energy_ev	-4171.2108
PM7_Electronic_Energy_ev	-28970.58921
PM7_Dipole_Debye	9.7836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.56
PM7_LUMO_Energy_ev	2.605
PM7_COSMO_Area_square_ang	300.36
PM7_COSMO_Volue_cubic_ang	346.47
PM7_Electron_Affinity_ev	-2.605
PM7_Ionization_Energy_ev	6.56
PM7_Energy_Gap_ev	9.165
PM7_Global_Hardness_ev	4.5825
PM7_Global_Softness_ev	0.2182214948172395
PM7_Chemical_Potential_ev	-1.9775
PM7_Electronigativity_ev	1.9775
PM7_Back_Donation_Energy_ev	-1.145625
PM7_Electrophilicity_ev	0.4266782596835788
OPENEYE_Name	(1~{S},2~{S})-1-[(3~{S})-3-carboxylato-3-[[(3~{S})-3-carboxylato-3-hydroxy-propyl]ammonio]propyl]azetidin-1-ium-2-carboxylate
SMILES	C(=O)(C1CC[NH+]1CCC(C(=O)[O-])[NH2+]CCC(C(=O)[O-])O)[O-]
Canonical_SMILES	O[C@H](C(=O)O)CC[NH2+][C@H](C(=O)O)CC[N@@H+]1CC[C@H]1C(=O)O
InChI	1/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/fC12H19N2O7/h13-14H/q-1
InChI_3D	1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p+2/t7-,8-,9-/m0/s1
AuxInfo	1/1/N:8,7,4,10,9,5,11,6,12,2,1,3,14,13,21,16,19,15,18,17,20/E:(16,17)(18,19)(20,21)/F:m/E:m/rA:40cCCCCCCCCCCCCN+N+OOOO-O-O-OHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;;s7;s8;s2s7;s3s8;s5s6s9;s10s11;d1;d2;d3;s1;s2;s3;s12;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s21;s13;s14;/rC:1.9999,-.0102,0;2.0241,4.7397,0;1.0496,9.7447,0;;.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;1.0292,5.7447,0;2.4955,-.8788,0;2.5197,3.8711,0;1.9182,10.2403,0;2.5043,.8533,0;2.5285,5.6031,0;.1862,10.2491,0;2.0445,8.7396,0;-.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;1.5139,2.7422,0;.5139,2.7473,0;1.5343,6.7422,0;.5343,6.7473,0;.5241,4.7473,0;.5445,8.7472,0;1.5292,5.7422,0;2.2967,9.1713,0;1.505,.9922,0;.5292,5.7473,0;
Duplicates	ChEBI19274_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19274_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19274_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19274_p7.sdf