CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34978_m1 (11400)

Formula C₁₉H₁₇ClN₃O₅S

MW 434.87

InChIKey LQOLIRLGBULYKD-NVMSUJCDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.8775

PSA 138.04

MR 110.744

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.13941

PM7_Total_Energy_ev -5042.03991

PM7_Electronic_Energy_ev -42233.35845

PM7_Dipole_Debye 20.38854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.166

PM7_LUMO_Energy_ev 1.152

PM7_COSMO_Area_square_ang 364.08

PM7_COSMO_Volue_cubic_ang 477.48

PM7_Electron_Affinity_ev -1.152

PM7_Ionization_Energy_ev 5.166

PM7_Energy_Gap_ev 6.318

PM7_Global_Hardness_ev 3.159

PM7_Global_Softness_ev 0.31655587211142766

PM7_Chemical_Potential_ev -2.007

PM7_Electronigativity_ev 2.007

PM7_Back_Donation_Energy_ev -0.78975

PM7_Electrophilicity_ev 0.6375512820512821

OPENEYE_Name (2~{S},5~{R},6~{R})-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES c1ccc(c(c1)c2c(c(on2)C)C(=O)NC3C(=O)N4C3SC(C4C(=O)[O-])(C)C)Cl

Canonical_SMILES OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1Cl

InChI 1/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-1/fC19H17ClN3O5S/h21H/q-1

InChI_3D 1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,9,5,7,6,8,13,14,11,10,15,12,16,29,22,20,21,25,24,23,26,27,28/E:(2,3)(26,27)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNO-OOOOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5s6;d6;;s6;;s10;s12;s13;s14;s9;s16;s16;d8;s10s14s15;s11s13;s12;d10;d11;d12;s9s20;s15s16;s7;s1;s2;s3;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:-2.7651,1.2563,0;-3.5121,1.9212,0;-1.814,1.5653,0;-3.3059,2.905,0;-1.6078,2.5491,0;.866,2.5,0;-2.3527,3.224,0;.0566,3.0897,0;1.6742,3.0888,0;0,-1.0001,0;.866,1.5,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;2.6247,2.7781,0;3.8398,.6707,0;3.2822,-1.1694,0;.365,4.0426,0;1,-1.0001,0;0,1,0;2.1318,-3.0319,0;-.7071,-1.7072,0;1.7321,1,0;.5497,-2.3271,0;1.3696,4.0417,0;1.9514,.3089,0;-2.1476,4.2027,0;-2.8677,.767,0;-3.987,1.7646,0;-1.442,1.2313,0;-3.6794,3.2374,0;-.5,0,0;2.3841,-1.5594,0;.9219,.4939,0;2.4694,2.3029,0;2.7801,3.2534,0;3.1,2.6228,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-.433,1.25,0;

Duplicates ChEBI34978_m1;ChEBI51350;ChEBI51351_m1;ChEBI51351_m2;ChEBI51357_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34978_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34978_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34978_m1.sdf

Formula	C₁₉H₁₇ClN₃O₅S
MW	434.87
InChIKey	LQOLIRLGBULYKD-NVMSUJCDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.8775
PSA	138.04
MR	110.744
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.13941
PM7_Total_Energy_ev	-5042.03991
PM7_Electronic_Energy_ev	-42233.35845
PM7_Dipole_Debye	20.38854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.166
PM7_LUMO_Energy_ev	1.152
PM7_COSMO_Area_square_ang	364.08
PM7_COSMO_Volue_cubic_ang	477.48
PM7_Electron_Affinity_ev	-1.152
PM7_Ionization_Energy_ev	5.166
PM7_Energy_Gap_ev	6.318
PM7_Global_Hardness_ev	3.159
PM7_Global_Softness_ev	0.31655587211142766
PM7_Chemical_Potential_ev	-2.007
PM7_Electronigativity_ev	2.007
PM7_Back_Donation_Energy_ev	-0.78975
PM7_Electrophilicity_ev	0.6375512820512821
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(c(c1)c2c(c(on2)C)C(=O)NC3C(=O)N4C3SC(C4C(=O)[O-])(C)C)Cl
Canonical_SMILES	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1Cl
InChI	1/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-1/fC19H17ClN3O5S/h21H/q-1
InChI_3D	1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,9,5,7,6,8,13,14,11,10,15,12,16,29,22,20,21,25,24,23,26,27,28/E:(2,3)(26,27)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNO-OOOOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5s6;d6;;s6;;s10;s12;s13;s14;s9;s16;s16;d8;s10s14s15;s11s13;s12;d10;d11;d12;s9s20;s15s16;s7;s1;s2;s3;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:-2.7651,1.2563,0;-3.5121,1.9212,0;-1.814,1.5653,0;-3.3059,2.905,0;-1.6078,2.5491,0;.866,2.5,0;-2.3527,3.224,0;.0566,3.0897,0;1.6742,3.0888,0;0,-1.0001,0;.866,1.5,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;2.6247,2.7781,0;3.8398,.6707,0;3.2822,-1.1694,0;.365,4.0426,0;1,-1.0001,0;0,1,0;2.1318,-3.0319,0;-.7071,-1.7072,0;1.7321,1,0;.5497,-2.3271,0;1.3696,4.0417,0;1.9514,.3089,0;-2.1476,4.2027,0;-2.8677,.767,0;-3.987,1.7646,0;-1.442,1.2313,0;-3.6794,3.2374,0;-.5,0,0;2.3841,-1.5594,0;.9219,.4939,0;2.4694,2.3029,0;2.7801,3.2534,0;3.1,2.6228,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-.433,1.25,0;
Duplicates	ChEBI34978_m1;ChEBI51350;ChEBI51351_m1;ChEBI51351_m2;ChEBI51357_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34978_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34978_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34978_m1.sdf