CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI214480_t1 (108681)

Formula C₁₆H₁₆ClN₃O₄

MW 349.77

InChIKey SJVUCTAGEPVBBW-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP -0.0597

PSA 114.68

MR 91.8719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.49447

PM7_Total_Energy_ev -4183.0918

PM7_Electronic_Energy_ev -32173.63039

PM7_Dipole_Debye 33.38854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.312

PM7_LUMO_Energy_ev -2.143

PM7_COSMO_Area_square_ang 305.92

PM7_COSMO_Volue_cubic_ang 395.28

PM7_Electron_Affinity_ev 2.143

PM7_Ionization_Energy_ev 7.312

PM7_Energy_Gap_ev 5.169

PM7_Global_Hardness_ev 2.5845

PM7_Global_Softness_ev 0.3869220352099052

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -0.646125

PM7_Electrophilicity_ev 4.323709856838847

OPENEYE_Name (2~{R},3~{R},6~{R},7~{E})-7-[(2~{R})-2-azaniumyl-2-phenyl-acetyl]imino-3-chloro-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES c1ccc(cc1)C(C(=O)N=C2C(=O)N3C2CCC(C3C(=O)[O-])Cl)[NH3+]

Canonical_SMILES [NH3+][C@@H](C(=O)/N=C/1[C@H]2CC[C@H]([C@H](N2C1=O)C(=O)O)Cl)c1ccccc1

InChI 1/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,9-11,13H,6-7,18H2,(H,23,24)/f/h18H

InChI_3D 1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,9-11,13H,6-7,18H2,(H,23,24)/p+1/b19-12+/t9-,10-,11-,13+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,12,13,6,8,15,16,14,7,11,9,10,24,19,18,17,23,21,20,22/E:(2,3)(4,5)(23,24)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNN+OOO-OClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7;;s8;s12;s9;s13s14;s6s11;s7s9s15;s11w14;s16;d10;d9;s10;d11;s8;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s15;s16;s19;s19;s19;/rC:7.8114,4.7751,0;8.0673,3.8084,0;6.8478,5.0425,0;7.3523,3.1018,0;6.1328,4.3359,0;6.3814,3.362,0;.8635,-.5043,0;;2.7436,-.0162,0;1.5006,-1.2751,0;4.4253,1.4291,0;.0051,1.0055,0;.8736,1.5067,0;2.7496,.9908,0;1.7426,.9968,0;5.1366,2.132,0;1.7367,-.0102,0;3.4609,1.6937,0;5.8395,1.4207,0;1.1516,-2.2122,0;3.4465,-.7275,0;2.4866,-1.1088,0;4.6783,.4617,0;-.3467,-.938,0;8.167,5.1265,0;8.5496,3.6768,0;6.7219,5.5264,0;7.4802,2.6185,0;5.651,4.4697,0;.5397,-.8853,0;-.492,.0893,0;-.4876,.9204,0;-.1651,1.4757,0;.5532,1.8905,0;1.1968,1.8882,0;1.308,.7496,0;4.7851,2.4876,0;6.1951,1.7721,0;5.4838,1.0692,0;6.1909,1.065,0;

Duplicates ChEBI214480_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000214250-0000214499/ChEBI214480_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000214250-0000214499/ChEBI214480_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000214250-0000214499/ChEBI214480_t1.sdf

Formula	C₁₆H₁₆ClN₃O₄
MW	349.77
InChIKey	SJVUCTAGEPVBBW-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	-0.0597
PSA	114.68
MR	91.8719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.49447
PM7_Total_Energy_ev	-4183.0918
PM7_Electronic_Energy_ev	-32173.63039
PM7_Dipole_Debye	33.38854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.312
PM7_LUMO_Energy_ev	-2.143
PM7_COSMO_Area_square_ang	305.92
PM7_COSMO_Volue_cubic_ang	395.28
PM7_Electron_Affinity_ev	2.143
PM7_Ionization_Energy_ev	7.312
PM7_Energy_Gap_ev	5.169
PM7_Global_Hardness_ev	2.5845
PM7_Global_Softness_ev	0.3869220352099052
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-0.646125
PM7_Electrophilicity_ev	4.323709856838847
OPENEYE_Name	(2~{R},3~{R},6~{R},7~{E})-7-[(2~{R})-2-azaniumyl-2-phenyl-acetyl]imino-3-chloro-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	c1ccc(cc1)C(C(=O)N=C2C(=O)N3C2CCC(C3C(=O)[O-])Cl)[NH3+]
Canonical_SMILES	[NH3+][C@@H](C(=O)/N=C/1[C@H]2CC[C@H]([C@H](N2C1=O)C(=O)O)Cl)c1ccccc1
InChI	1/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,9-11,13H,6-7,18H2,(H,23,24)/f/h18H
InChI_3D	1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,9-11,13H,6-7,18H2,(H,23,24)/p+1/b19-12+/t9-,10-,11-,13+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,12,13,6,8,15,16,14,7,11,9,10,24,19,18,17,23,21,20,22/E:(2,3)(4,5)(23,24)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNN+OOO-OClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7;;s8;s12;s9;s13s14;s6s11;s7s9s15;s11w14;s16;d10;d9;s10;d11;s8;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s15;s16;s19;s19;s19;/rC:7.8114,4.7751,0;8.0673,3.8084,0;6.8478,5.0425,0;7.3523,3.1018,0;6.1328,4.3359,0;6.3814,3.362,0;.8635,-.5043,0;;2.7436,-.0162,0;1.5006,-1.2751,0;4.4253,1.4291,0;.0051,1.0055,0;.8736,1.5067,0;2.7496,.9908,0;1.7426,.9968,0;5.1366,2.132,0;1.7367,-.0102,0;3.4609,1.6937,0;5.8395,1.4207,0;1.1516,-2.2122,0;3.4465,-.7275,0;2.4866,-1.1088,0;4.6783,.4617,0;-.3467,-.938,0;8.167,5.1265,0;8.5496,3.6768,0;6.7219,5.5264,0;7.4802,2.6185,0;5.651,4.4697,0;.5397,-.8853,0;-.492,.0893,0;-.4876,.9204,0;-.1651,1.4757,0;.5532,1.8905,0;1.1968,1.8882,0;1.308,.7496,0;4.7851,2.4876,0;6.1951,1.7721,0;5.4838,1.0692,0;6.1909,1.065,0;
Duplicates	ChEBI214480_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000214250-0000214499/ChEBI214480_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000214250-0000214499/ChEBI214480_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000214250-0000214499/ChEBI214480_t1.sdf