CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16483_p0_t0 (5675)

Formula C₂₃H₂₄N₄O₉

MW 500.46

InChIKey CTNZOGJNVIFEBA-DTPWVVQNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.9

logP 0.9333

PSA 212.08

MR 126.237

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.66934

PM7_Total_Energy_ev -6549.33589

PM7_Electronic_Energy_ev -58479.27894

PM7_Dipole_Debye 2.78071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 454.22

PM7_COSMO_Volue_cubic_ang 563.13

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 2.9616266491535317

OPENEYE_Name (2~{S})-2-amino-4-[4-[(~{Z})-~{C}-[[(3~{S})-1-[(~{R})-carboxy-(4-hydroxyphenyl)methyl]-2-oxo-azetidin-3-yl]carbamoyl]-~{N}-hydroxy-carbonimidoyl]phenoxy]butanoic acid

SMILES c1cc(ccc1C(=NO)C(=O)NC2C(=O)N(C2)C(c3ccc(cc3)O)C(=O)O)OCCC(C(=O)O)N

Canonical_SMILES O/N=C(/c1ccc(cc1)OCC[C@@H](C(=O)O)N)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)/f/h25,31,33H

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)/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:3,4,1,2,7,8,5,6,20,21,18,9,10,11,12,23,19,14,22,15,13,17,16,26,27,24,25,32,29,28,34,31,33,30,35,36/E:(1,2)(3,4)(5,6)(7,8)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;s35;/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;-3.3812,-8.2381,0;.9999,-.0051,0;;-4.3761,-7.233,0;-4.371,-6.233,0;2.2487,2.2259,0;-4.3812,-8.233,0;-.0191,-3.75,0;1.005,.9948,0;-4.3863,-9.2329,0;-.0089,-1.75,0;-.6984,1.7106,0;-1.741,-1.7411,0;1.809,3.9012,0;-2.8856,-9.1066,0;5.632,5.5748,0;.578,2.6827,0;-2.8768,-7.3746,0;.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;-3.8761,-7.2355,0;-4.8761,-7.2304,0;-4.871,-6.2304,0;-3.871,-6.2355,0;2.6005,1.8706,0;-4.8812,-8.2304,0;-3.9546,-9.4852,0;-4.8206,-9.4807,0;.4228,-2.0022,0;6.1143,5.4429,0;.2263,3.0381,0;-2.3768,-7.3771,0;1.2812,-3.5066,0;

Duplicates ChEBI16483_p0_t0;ChEBI17711_p0_t0;ChEBI81020_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16483_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16483_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16483_p0_t0.sdf

Formula	C₂₃H₂₄N₄O₉
MW	500.46
InChIKey	CTNZOGJNVIFEBA-DTPWVVQNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.9
logP	0.9333
PSA	212.08
MR	126.237
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.66934
PM7_Total_Energy_ev	-6549.33589
PM7_Electronic_Energy_ev	-58479.27894
PM7_Dipole_Debye	2.78071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	454.22
PM7_COSMO_Volue_cubic_ang	563.13
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	2.9616266491535317
OPENEYE_Name	(2~{S})-2-amino-4-[4-[(~{Z})-~{C}-[[(3~{S})-1-[(~{R})-carboxy-(4-hydroxyphenyl)methyl]-2-oxo-azetidin-3-yl]carbamoyl]-~{N}-hydroxy-carbonimidoyl]phenoxy]butanoic acid
SMILES	c1cc(ccc1C(=NO)C(=O)NC2C(=O)N(C2)C(c3ccc(cc3)O)C(=O)O)OCCC(C(=O)O)N
Canonical_SMILES	O/N=C(/c1ccc(cc1)OCC[C@@H](C(=O)O)N)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)/f/h25,31,33H
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)/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:3,4,1,2,7,8,5,6,20,21,18,9,10,11,12,23,19,14,22,15,13,17,16,26,27,24,25,32,29,28,34,31,33,30,35,36/E:(1,2)(3,4)(5,6)(7,8)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;s35;/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;-3.3812,-8.2381,0;.9999,-.0051,0;;-4.3761,-7.233,0;-4.371,-6.233,0;2.2487,2.2259,0;-4.3812,-8.233,0;-.0191,-3.75,0;1.005,.9948,0;-4.3863,-9.2329,0;-.0089,-1.75,0;-.6984,1.7106,0;-1.741,-1.7411,0;1.809,3.9012,0;-2.8856,-9.1066,0;5.632,5.5748,0;.578,2.6827,0;-2.8768,-7.3746,0;.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;-3.8761,-7.2355,0;-4.8761,-7.2304,0;-4.871,-6.2304,0;-3.871,-6.2355,0;2.6005,1.8706,0;-4.8812,-8.2304,0;-3.9546,-9.4852,0;-4.8206,-9.4807,0;.4228,-2.0022,0;6.1143,5.4429,0;.2263,3.0381,0;-2.3768,-7.3771,0;1.2812,-3.5066,0;
Duplicates	ChEBI16483_p0_t0;ChEBI17711_p0_t0;ChEBI81020_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16483_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16483_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16483_p0_t0.sdf