CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41425_t1 (13027)

Formula C₁₅H₁₆N₂O₈S

MW 384.36

InChIKey YXHBEDOMOHZHJG-CJNRCEICNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.75

logP -0.3056

PSA 175.94

MR 93.3066

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.12733

PM7_Total_Energy_ev -4971.15834

PM7_Electronic_Energy_ev -35363.55291

PM7_Dipole_Debye 25.91227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.005

PM7_LUMO_Energy_ev 3.63

PM7_COSMO_Area_square_ang 374.35

PM7_COSMO_Volue_cubic_ang 424.71

PM7_Electron_Affinity_ev -3.63

PM7_Ionization_Energy_ev 3.005

PM7_Energy_Gap_ev 6.635

PM7_Global_Hardness_ev 3.3175

PM7_Global_Softness_ev 0.30143180105501133

PM7_Chemical_Potential_ev 0.3125

PM7_Electronigativity_ev -0.3125

PM7_Back_Donation_Energy_ev -0.829375

PM7_Electrophilicity_ev 0.014718349660889224

OPENEYE_Name (2~{S},3~{R},6~{R},7~{E})-3-(acetoxymethyl)-7-(4-carboxylatobutanoylimino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

SMILES C1(C(CSC2N1C(=O)C2=NC(=O)CCCC(=O)[O-])COC(=O)C)C(=O)[O-]

Canonical_SMILES OC(=O)CCCC(=O)/N=C/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)COC(=O)C

InChI 1/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h8,12,14H,2-6H2,1H3,(H,20,21)(H,23,24)/p-2/fC15H16N2O8S/q-2

InChI_3D 1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h8,12,14H,2-6H2,1H3,(H,20,21)(H,23,24)/b16-11+/t8-,12+,14-/m1/s1

AuxInfo 1/1/N:11,15,13,14,12,8,6,2,5,7,9,1,3,10,4,17,16,21,20,22,24,18,19,23,25,26/E:(20,21)(23,24)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNNOOOOOO-O-OSHHHHHHHHHHHHHHHH/rB:s1;;s1;;;;s2;s3;s9;s6;s2;s5;s7;s13s14;s1s3s10;s5w9;d3;d4;d5;d6;d7;s4;s7;s6s12;s8s10;s1;s2;s8;s8;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;3.3507,-.292,0;-7.2444,4.2825,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.3357,-.1194,0;1.7237,.3021,0;-5.123,2.1612,0;-6.5373,3.5754,0;-5.8301,2.8683,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;3.0077,-1.2314,0;-6.9855,5.2484,0;-1.1742,-2.2052,0;-8.2103,4.0237,0;2.7087,.4747,0;-.8713,1.5112,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.422,-.6119,0;4.2494,.3731,0;4.8282,-.0331,0;1.6374,.7946,0;1.81,-.1904,0;-5.4766,1.8076,0;-4.7695,2.5147,0;-6.1837,3.929,0;-6.8908,3.2219,0;-6.1837,2.5147,0;-5.4766,3.2219,0;

Duplicates ChEBI41425_t1;ChEBI58693_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41425_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41425_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41425_t1.sdf

Formula	C₁₅H₁₆N₂O₈S
MW	384.36
InChIKey	YXHBEDOMOHZHJG-CJNRCEICNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.75
logP	-0.3056
PSA	175.94
MR	93.3066
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.12733
PM7_Total_Energy_ev	-4971.15834
PM7_Electronic_Energy_ev	-35363.55291
PM7_Dipole_Debye	25.91227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.005
PM7_LUMO_Energy_ev	3.63
PM7_COSMO_Area_square_ang	374.35
PM7_COSMO_Volue_cubic_ang	424.71
PM7_Electron_Affinity_ev	-3.63
PM7_Ionization_Energy_ev	3.005
PM7_Energy_Gap_ev	6.635
PM7_Global_Hardness_ev	3.3175
PM7_Global_Softness_ev	0.30143180105501133
PM7_Chemical_Potential_ev	0.3125
PM7_Electronigativity_ev	-0.3125
PM7_Back_Donation_Energy_ev	-0.829375
PM7_Electrophilicity_ev	0.014718349660889224
OPENEYE_Name	(2~{S},3~{R},6~{R},7~{E})-3-(acetoxymethyl)-7-(4-carboxylatobutanoylimino)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILES	C1(C(CSC2N1C(=O)C2=NC(=O)CCCC(=O)[O-])COC(=O)C)C(=O)[O-]
Canonical_SMILES	OC(=O)CCCC(=O)/N=C/1C(=O)N2[C@@H]1SC[C@H]([C@H]2C(=O)O)COC(=O)C
InChI	1/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h8,12,14H,2-6H2,1H3,(H,20,21)(H,23,24)/p-2/fC15H16N2O8S/q-2
InChI_3D	1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h8,12,14H,2-6H2,1H3,(H,20,21)(H,23,24)/b16-11+/t8-,12+,14-/m1/s1
AuxInfo	1/1/N:11,15,13,14,12,8,6,2,5,7,9,1,3,10,4,17,16,21,20,22,24,18,19,23,25,26/E:(20,21)(23,24)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCNNOOOOOO-O-OSHHHHHHHHHHHHHHHH/rB:s1;;s1;;;;s2;s3;s9;s6;s2;s5;s7;s13s14;s1s3s10;s5w9;d3;d4;d5;d6;d7;s4;s7;s6s12;s8s10;s1;s2;s8;s8;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;-4.4159,1.4541,0;3.3507,-.292,0;-7.2444,4.2825,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.3357,-.1194,0;1.7237,.3021,0;-5.123,2.1612,0;-6.5373,3.5754,0;-5.8301,2.8683,0;-1.7375,.0003,0;-3.45,1.7129,0;-3.45,-.7068,0;-2.4998,-1.0904,0;-4.6748,.4882,0;3.0077,-1.2314,0;-6.9855,5.2484,0;-1.1742,-2.2052,0;-8.2103,4.0237,0;2.7087,.4747,0;-.8713,1.5112,0;-.551,-.8835,0;.1701,-.4702,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;4.422,-.6119,0;4.2494,.3731,0;4.8282,-.0331,0;1.6374,.7946,0;1.81,-.1904,0;-5.4766,1.8076,0;-4.7695,2.5147,0;-6.1837,3.929,0;-6.8908,3.2219,0;-6.1837,2.5147,0;-5.4766,3.2219,0;
Duplicates	ChEBI41425_t1;ChEBI58693_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41425_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41425_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41425_t1.sdf