CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29091_t1 (8581)

Formula C₁₉H₁₆N₃O₇

MW 398.35

InChIKey LJCJYHDXPMFIPT-UXJXYPEVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP 1.387

PSA 156.6

MR 103.192

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.53934

PM7_Total_Energy_ev -5174.14278

PM7_Electronic_Energy_ev -40796.27883

PM7_Dipole_Debye 20.09825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.123

PM7_LUMO_Energy_ev 0.55

PM7_COSMO_Area_square_ang 364.55

PM7_COSMO_Volue_cubic_ang 466.15

PM7_Electron_Affinity_ev -0.55

PM7_Ionization_Energy_ev 5.123

PM7_Energy_Gap_ev 5.673

PM7_Global_Hardness_ev 2.8365

PM7_Global_Softness_ev 0.35254715318173807

PM7_Chemical_Potential_ev -2.2865

PM7_Electronigativity_ev 2.2865

PM7_Back_Donation_Energy_ev -0.709125

PM7_Electrophilicity_ev 0.9215727569187379

OPENEYE_Name (2~{R})-2-(4-hydroxyphenyl)-2-[(3~{S})-3-[[(2~{S})-2-(4-hydroxyphenyl)-2-nitroso-acetyl]amino]-2-oxo-azetidin-1-yl]acetate

SMILES c1cc(ccc1C(C(=O)NC2C(=O)N(C2)C(c3ccc(cc3)O)C(=O)[O-])N=O)O

Canonical_SMILES O=N[C@H](C(=O)N[C@H]1CN(C1=O)[C@H](c1ccc(cc1)O)C(=O)O)c1ccc(cc1)O

InChI 1/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9H2,(H,20,25)(H,27,28)/p-1/fC19H16N3O7/h20H/q-1

InChI_3D 1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9H2,(H,20,25)(H,27,28)/t14-,15-,16+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,9,10,11,12,18,14,19,15,13,16,22,20,21,26,27,24,23,25,28,29/E:(1,2)(3,4)(5,6)(7,8)(27,28)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOOOOO-OHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s14;;;s13s17;s10s16;s14;s13s17s19;s15s18;d13;d15;d16;s11;s12;s16;d20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s18;s19;s22;s26;s27;/rC:-4.0063,-1.7131,0;-3.9974,.0219,0;4.4563,3.1905,0;3.2358,4.4235,0;-5.0115,-1.708,0;-5.0026,.027,0;5.1707,3.8976,0;3.9502,5.1307,0;-3.5044,-.8482,0;3.4925,3.457,0;-5.5147,-.8379,0;4.9213,4.8713,0;.0051,.9999,0;-2.5044,-.8533,0;-1.5044,-.8584,0;1.5452,2.9366,0;.9999,-.0051,0;;2.2487,2.2259,0;-2.5095,-1.8533,0;1.005,.9948,0;-1,.0051,0;-.6984,1.7106,0;-1.0088,-1.7269,0;.578,2.6827,0;-6.5147,-.8328,0;5.632,5.5748,0;1.809,3.9012,0;-1.646,-2.3577,0;-3.7579,-2.147,0;-3.7446,.4532,0;4.5826,2.7067,0;2.7533,4.5547,0;-5.2624,-2.1405,0;-5.2491,.462,0;5.6526,3.7643,0;3.8218,5.6139,0;-2.5018,-.3533,0;1.4999,-.0077,0;.9973,-.5051,0;-.0026,-.5,0;2.6005,1.8706,0;-1.2478,.4394,0;-6.7669,-1.2645,0;6.1143,5.4429,0;

Duplicates ChEBI29091_t1;ChEBI33012_t1;ChEBI58610_t1;ChEBI77885_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29091_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29091_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29091_t1.sdf

Formula	C₁₉H₁₆N₃O₇
MW	398.35
InChIKey	LJCJYHDXPMFIPT-UXJXYPEVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	1.387
PSA	156.6
MR	103.192
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.53934
PM7_Total_Energy_ev	-5174.14278
PM7_Electronic_Energy_ev	-40796.27883
PM7_Dipole_Debye	20.09825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.123
PM7_LUMO_Energy_ev	0.55
PM7_COSMO_Area_square_ang	364.55
PM7_COSMO_Volue_cubic_ang	466.15
PM7_Electron_Affinity_ev	-0.55
PM7_Ionization_Energy_ev	5.123
PM7_Energy_Gap_ev	5.673
PM7_Global_Hardness_ev	2.8365
PM7_Global_Softness_ev	0.35254715318173807
PM7_Chemical_Potential_ev	-2.2865
PM7_Electronigativity_ev	2.2865
PM7_Back_Donation_Energy_ev	-0.709125
PM7_Electrophilicity_ev	0.9215727569187379
OPENEYE_Name	(2~{R})-2-(4-hydroxyphenyl)-2-[(3~{S})-3-[[(2~{S})-2-(4-hydroxyphenyl)-2-nitroso-acetyl]amino]-2-oxo-azetidin-1-yl]acetate
SMILES	c1cc(ccc1C(C(=O)NC2C(=O)N(C2)C(c3ccc(cc3)O)C(=O)[O-])N=O)O
Canonical_SMILES	O=N[C@H](C(=O)N[C@H]1CN(C1=O)[C@H](c1ccc(cc1)O)C(=O)O)c1ccc(cc1)O
InChI	1/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9H2,(H,20,25)(H,27,28)/p-1/fC19H16N3O7/h20H/q-1
InChI_3D	1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9H2,(H,20,25)(H,27,28)/t14-,15-,16+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,9,10,11,12,18,14,19,15,13,16,22,20,21,26,27,24,23,25,28,29/E:(1,2)(3,4)(5,6)(7,8)(27,28)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNOOOOOO-OHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s14;;;s13s17;s10s16;s14;s13s17s19;s15s18;d13;d15;d16;s11;s12;s16;d20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s18;s19;s22;s26;s27;/rC:-4.0063,-1.7131,0;-3.9974,.0219,0;4.4563,3.1905,0;3.2358,4.4235,0;-5.0115,-1.708,0;-5.0026,.027,0;5.1707,3.8976,0;3.9502,5.1307,0;-3.5044,-.8482,0;3.4925,3.457,0;-5.5147,-.8379,0;4.9213,4.8713,0;.0051,.9999,0;-2.5044,-.8533,0;-1.5044,-.8584,0;1.5452,2.9366,0;.9999,-.0051,0;;2.2487,2.2259,0;-2.5095,-1.8533,0;1.005,.9948,0;-1,.0051,0;-.6984,1.7106,0;-1.0088,-1.7269,0;.578,2.6827,0;-6.5147,-.8328,0;5.632,5.5748,0;1.809,3.9012,0;-1.646,-2.3577,0;-3.7579,-2.147,0;-3.7446,.4532,0;4.5826,2.7067,0;2.7533,4.5547,0;-5.2624,-2.1405,0;-5.2491,.462,0;5.6526,3.7643,0;3.8218,5.6139,0;-2.5018,-.3533,0;1.4999,-.0077,0;.9973,-.5051,0;-.0026,-.5,0;2.6005,1.8706,0;-1.2478,.4394,0;-6.7669,-1.2645,0;6.1143,5.4429,0;
Duplicates	ChEBI29091_t1;ChEBI33012_t1;ChEBI58610_t1;ChEBI77885_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29091_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29091_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29091_t1.sdf