CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16483_p7_t0 (5676)

Formula C₂₃H₂₃N₄O₉

MW 499.46

InChIKey CTNZOGJNVIFEBA-AXBSBZPPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -1.48

logP -0.4838

PSA 213.7

MR 127.495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.10897

PM7_Total_Energy_ev -6536.71494

PM7_Electronic_Energy_ev -54616.45279

PM7_Dipole_Debye 32.87045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.094

PM7_LUMO_Energy_ev 0.917

PM7_COSMO_Area_square_ang 494.8

PM7_COSMO_Volue_cubic_ang 559.9

PM7_Electron_Affinity_ev -0.917

PM7_Ionization_Energy_ev 5.094

PM7_Energy_Gap_ev 6.011

PM7_Global_Hardness_ev 3.0055

PM7_Global_Softness_ev 0.33272334054233904

PM7_Chemical_Potential_ev -2.0885

PM7_Electronigativity_ev 2.0885

PM7_Back_Donation_Energy_ev -0.751375

PM7_Electrophilicity_ev 0.7256416985526535

OPENEYE_Name (2~{S})-2-azaniumyl-4-[4-[(~{Z})-~{C}-[[(3~{S})-1-[(~{R})-carboxylato-(4-hydroxyphenyl)methyl]-2-oxo-azetidin-3-yl]carbamoyl]-~{N}-hydroxy-carbonimidoyl]phenoxy]butanoate

SMILES c1cc(ccc1C(=NO)C(=O)NC2C(=O)N(C2)C(c3ccc(cc3)O)C(=O)[O-])OCCC(C(=O)[O-])[NH3+]

Canonical_SMILES O/N=C(/c1ccc(cc1)OCC[C@@H](C(=O)O)[NH3+])C(=O)N[C@H]1CN(C1=O)[C@H](c1ccc(cc1)O)C(=O)O

InChI 1/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-1/fC23H23N4O9/h24-25H/q-1

InChI_3D 1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p+1/b26-18-/t16-,17-,19+/m0/s1

AuxInfo 1/1/N:3,4,1,2,7,8,5,6,20,21,18,9,10,11,12,23,19,14,22,15,13,17,16,26,27,24,25,32,29,28,31,34,30,33,35,36/E:(1,2)(3,4)(5,6)(7,8)(31,32)(33,34)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOO-O-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s7d8;s5d6;;s9;s14;;;;s13s18;;s20;s10s16;s17s20;w14;s13s18s22;s23;s15s19;d13;d15;d16;d17;s11;s16;s17;s24;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s20;s20;s21;s21;s22;s23;s26;s26;s27;s32;s35;s26;/rC:-1.7534,-4.7411,0;-2.6132,-3.2342,0;4.4563,3.1905,0;3.2358,4.4235,0;-2.6264,-5.2393,0;-3.4863,-3.7323,0;5.1707,3.8976,0;3.9502,5.1307,0;-1.7512,-3.7411,0;3.4925,3.457,0;4.9213,4.8713,0;-3.4973,-4.7374,0;.0051,.9999,0;-.8826,-3.2455,0;-.8775,-2.2456,0;1.5452,2.9366,0;-7.4607,-4.5832,0;.9999,-.0051,0;;-6.0928,-4.2242,0;-5.2293,-4.7286,0;2.2487,2.2259,0;-6.9563,-3.7198,0;-.0191,-3.75,0;1.005,.9948,0;-7.8197,-3.2154,0;-.0089,-1.75,0;-.6984,1.7106,0;-1.741,-1.7411,0;.578,2.6827,0;-6.9651,-5.4518,0;5.632,5.5748,0;1.809,3.9012,0;-8.4607,-4.5781,0;.8494,-3.2544,0;-4.3659,-5.233,0;-1.3213,-4.9927,0;-2.6099,-2.7342,0;4.5826,2.7067,0;2.7533,4.5547,0;-2.6275,-5.7393,0;-3.9172,-3.4789,0;5.6526,3.7643,0;3.8218,5.6139,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;-5.8406,-3.7924,0;-6.345,-4.6559,0;-5.4816,-5.1603,0;-4.9771,-4.2969,0;2.6005,1.8706,0;-6.7041,-3.288,0;-7.5675,-2.7836,0;-8.0719,-3.6471,0;.4228,-2.0022,0;6.1143,5.4429,0;1.2812,-3.5066,0;-8.2515,-2.9632,0;

Duplicates ChEBI16483_p7_t0;ChEBI17711_p7_t0;ChEBI57788_t0;ChEBI58244_t0;ChEBI81020_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16483_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16483_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16483_p7_t0.sdf

Formula	C₂₃H₂₃N₄O₉
MW	499.46
InChIKey	CTNZOGJNVIFEBA-AXBSBZPPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-1.48
logP	-0.4838
PSA	213.7
MR	127.495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.10897
PM7_Total_Energy_ev	-6536.71494
PM7_Electronic_Energy_ev	-54616.45279
PM7_Dipole_Debye	32.87045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.094
PM7_LUMO_Energy_ev	0.917
PM7_COSMO_Area_square_ang	494.8
PM7_COSMO_Volue_cubic_ang	559.9
PM7_Electron_Affinity_ev	-0.917
PM7_Ionization_Energy_ev	5.094
PM7_Energy_Gap_ev	6.011
PM7_Global_Hardness_ev	3.0055
PM7_Global_Softness_ev	0.33272334054233904
PM7_Chemical_Potential_ev	-2.0885
PM7_Electronigativity_ev	2.0885
PM7_Back_Donation_Energy_ev	-0.751375
PM7_Electrophilicity_ev	0.7256416985526535
OPENEYE_Name	(2~{S})-2-azaniumyl-4-[4-[(~{Z})-~{C}-[[(3~{S})-1-[(~{R})-carboxylato-(4-hydroxyphenyl)methyl]-2-oxo-azetidin-3-yl]carbamoyl]-~{N}-hydroxy-carbonimidoyl]phenoxy]butanoate
SMILES	c1cc(ccc1C(=NO)C(=O)NC2C(=O)N(C2)C(c3ccc(cc3)O)C(=O)[O-])OCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O/N=C(/c1ccc(cc1)OCC[C@@H](C(=O)O)[NH3+])C(=O)N[C@H]1CN(C1=O)[C@H](c1ccc(cc1)O)C(=O)O
InChI	1/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-1/fC23H23N4O9/h24-25H/q-1
InChI_3D	1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p+1/b26-18-/t16-,17-,19+/m0/s1
AuxInfo	1/1/N:3,4,1,2,7,8,5,6,20,21,18,9,10,11,12,23,19,14,22,15,13,17,16,26,27,24,25,32,29,28,31,34,30,33,35,36/E:(1,2)(3,4)(5,6)(7,8)(31,32)(33,34)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOO-O-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s7d8;s5d6;;s9;s14;;;;s13s18;;s20;s10s16;s17s20;w14;s13s18s22;s23;s15s19;d13;d15;d16;d17;s11;s16;s17;s24;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s20;s20;s21;s21;s22;s23;s26;s26;s27;s32;s35;s26;/rC:-1.7534,-4.7411,0;-2.6132,-3.2342,0;4.4563,3.1905,0;3.2358,4.4235,0;-2.6264,-5.2393,0;-3.4863,-3.7323,0;5.1707,3.8976,0;3.9502,5.1307,0;-1.7512,-3.7411,0;3.4925,3.457,0;4.9213,4.8713,0;-3.4973,-4.7374,0;.0051,.9999,0;-.8826,-3.2455,0;-.8775,-2.2456,0;1.5452,2.9366,0;-7.4607,-4.5832,0;.9999,-.0051,0;;-6.0928,-4.2242,0;-5.2293,-4.7286,0;2.2487,2.2259,0;-6.9563,-3.7198,0;-.0191,-3.75,0;1.005,.9948,0;-7.8197,-3.2154,0;-.0089,-1.75,0;-.6984,1.7106,0;-1.741,-1.7411,0;.578,2.6827,0;-6.9651,-5.4518,0;5.632,5.5748,0;1.809,3.9012,0;-8.4607,-4.5781,0;.8494,-3.2544,0;-4.3659,-5.233,0;-1.3213,-4.9927,0;-2.6099,-2.7342,0;4.5826,2.7067,0;2.7533,4.5547,0;-2.6275,-5.7393,0;-3.9172,-3.4789,0;5.6526,3.7643,0;3.8218,5.6139,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;-5.8406,-3.7924,0;-6.345,-4.6559,0;-5.4816,-5.1603,0;-4.9771,-4.2969,0;2.6005,1.8706,0;-6.7041,-3.288,0;-7.5675,-2.7836,0;-8.0719,-3.6471,0;.4228,-2.0022,0;6.1143,5.4429,0;1.2812,-3.5066,0;-8.2515,-2.9632,0;
Duplicates	ChEBI16483_p7_t0;ChEBI17711_p7_t0;ChEBI57788_t0;ChEBI58244_t0;ChEBI81020_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16483_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16483_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16483_p7_t0.sdf