CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38160_p0 (12271)

Formula C₁₂H₁₈N₂O₇

MW 302.28

InChIKey PSBHIGYNXQIUQY-HHCUJAEKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -7.62

logP -1.0492

PSA 144.24

MR 72.8121

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.5749

PM7_Total_Energy_ev -4155.57324

PM7_Electronic_Energy_ev -26447.35058

PM7_Dipole_Debye 5.20946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.812

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 329.71

PM7_COSMO_Volue_cubic_ang 354.92

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 9.812

PM7_Energy_Gap_ev 8.863

PM7_Global_Hardness_ev 4.4315

PM7_Global_Softness_ev 0.2256572266726842

PM7_Chemical_Potential_ev -5.3805

PM7_Electronigativity_ev 5.3805

PM7_Back_Donation_Energy_ev -1.107875

PM7_Electrophilicity_ev 3.266363561999323

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

SMILES C(=O)(C(=O)O)CCNC(C(=O)O)CCN1CCC1C(=O)O

Canonical_SMILES OC(=O)[C@H](CCN1CC[C@H]1C(=O)O)NCCC(=O)C(=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)/f/h16,18,20H

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)/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:8,9,5,11,10,6,12,7,1,4,3,2,14,13,15,21,18,20,17,19,16/rA:39cCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/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;s19;s20;s21;/rC:3.0861,6.7105,0;3.7969,7.414,0;.9948,-1.0051,0;3.8406,2.3946,0;;.0051,.9999,0;.9999,-.0051,0;3.34,5.7432,0;2.4264,2.4018,0;1.7157,1.6983,0;3.5939,4.776,0;3.1371,3.1053,0;1.005,.9948,0;3.8478,3.8088,0;2.1216,6.9742,0;4.7614,7.1502,0;.1262,-1.5007,0;4.8078,2.6485,0;3.543,8.3812,0;1.8583,-1.5095,0;3.5769,1.43,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;2.8564,5.6163,0;3.8237,5.8702,0;2.7782,2.0464,0;2.0747,2.7571,0;2.0674,1.3429,0;1.364,2.0536,0;3.1103,4.6491,0;4.0775,4.9029,0;2.7854,3.4606,0;4.3301,3.6769,0;3.8983,8.7329,0;2.2925,-1.2617,0;3.9286,1.0746,0;

Duplicates ChEBI38160_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38160_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38160_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38160_p0.sdf

Formula	C₁₂H₁₈N₂O₇
MW	302.28
InChIKey	PSBHIGYNXQIUQY-HHCUJAEKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-7.62
logP	-1.0492
PSA	144.24
MR	72.8121
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.5749
PM7_Total_Energy_ev	-4155.57324
PM7_Electronic_Energy_ev	-26447.35058
PM7_Dipole_Debye	5.20946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.812
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	329.71
PM7_COSMO_Volue_cubic_ang	354.92
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	9.812
PM7_Energy_Gap_ev	8.863
PM7_Global_Hardness_ev	4.4315
PM7_Global_Softness_ev	0.2256572266726842
PM7_Chemical_Potential_ev	-5.3805
PM7_Electronigativity_ev	5.3805
PM7_Back_Donation_Energy_ev	-1.107875
PM7_Electrophilicity_ev	3.266363561999323
OPENEYE_Name	(1~{S},2~{S})-1-[(3~{S})-3-carboxy-3-[(3-carboxy-3-oxo-propyl)amino]propyl]azetidine-2-carboxylic acid
SMILES	C(=O)(C(=O)O)CCNC(C(=O)O)CCN1CCC1C(=O)O
Canonical_SMILES	OC(=O)[C@H](CCN1CC[C@H]1C(=O)O)NCCC(=O)C(=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)/f/h16,18,20H
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)/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:8,9,5,11,10,6,12,7,1,4,3,2,14,13,15,21,18,20,17,19,16/rA:39cCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/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;s19;s20;s21;/rC:3.0861,6.7105,0;3.7969,7.414,0;.9948,-1.0051,0;3.8406,2.3946,0;;.0051,.9999,0;.9999,-.0051,0;3.34,5.7432,0;2.4264,2.4018,0;1.7157,1.6983,0;3.5939,4.776,0;3.1371,3.1053,0;1.005,.9948,0;3.8478,3.8088,0;2.1216,6.9742,0;4.7614,7.1502,0;.1262,-1.5007,0;4.8078,2.6485,0;3.543,8.3812,0;1.8583,-1.5095,0;3.5769,1.43,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;2.8564,5.6163,0;3.8237,5.8702,0;2.7782,2.0464,0;2.0747,2.7571,0;2.0674,1.3429,0;1.364,2.0536,0;3.1103,4.6491,0;4.0775,4.9029,0;2.7854,3.4606,0;4.3301,3.6769,0;3.8983,8.7329,0;2.2925,-1.2617,0;3.9286,1.0746,0;
Duplicates	ChEBI38160_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38160_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38160_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38160_p0.sdf