CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32235 (10155)

Formula C₂₇H₃₀N₂O₆S

MW 510.6

InChIKey MGKUHWMKIYHWOJ-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.52

logP 3.4098

PSA 127.31

MR 139.777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.75715

PM7_Total_Energy_ev -6041.82699

PM7_Electronic_Energy_ev -55647.09886

PM7_Dipole_Debye 3.38441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 502.44

PM7_COSMO_Volue_cubic_ang 619.35

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 2.901889526710403

OPENEYE_Name [3-(2-methylpropanoyloxymethyl)phenyl] (2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES c1ccc(cc1)CC(=O)NC2C(=O)N3C2SC(C3C(=O)Oc4cccc(c4)COC(=O)C(C)C)(C)C

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)Oc1cccc(c1)COC(=O)C(C)C)(C)C)Cc1ccccc1

InChI 1/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/f/h28H

InChI_3D 1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24-/m1/s1

AuxInfo 1/1/N:23,24,21,22,1,2,3,4,5,6,7,8,9,25,26,27,10,11,12,15,17,18,13,19,16,14,20,29,28,32,30,33,31,35,34,36/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;s13;s14;s17;s18;s20;s20;;;s10s15;s11;s16s23s24;s13s18s19;s15s17;d13;d14;d15;d16;s12s14;s16s26;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;/rC:-5.5104,.866,0;-5.0129,-.0015,0;-5.0129,1.7335,0;.3169,-4.9744,0;-4.0077,-.0015,0;-4.0077,1.7335,0;.9069,-5.7818,0;.7259,-4.0562,0;2.3108,-4.7621,0;-3.5,.866,0;1.9018,-5.6803,0;1.7249,-3.9454,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;4.0694,-7.1974,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;5.4659,-7.4209,0;5.2424,-8.8173,0;-2.5,.866,0;2.4883,-6.4903,0;4.6559,-8.0074,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;4.4776,-6.2845,0;2.1318,-3.0319,0;3.0747,-7.3003,0;1.9514,.3089,0;-6.0104,.866,0;-5.2635,-.4341,0;-5.2635,2.1662,0;-.1803,-5.0273,0;-3.759,-.4352,0;-3.759,2.1673,0;.7035,-6.2386,0;.4309,-3.6525,0;2.8082,-4.7114,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;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;5.1726,-7.0159,0;5.7591,-7.8259,0;5.8708,-7.1277,0;5.6473,-8.5241,0;4.8374,-9.1106,0;5.5356,-9.2223,0;-2.5,.366,0;-2.5,1.366,0;2.8932,-6.1971,0;2.0833,-6.7836,0;4.2509,-8.3006,0;-1.25,-.433,0;

Duplicates ChEBI32235

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32235.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32235.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32235.sdf

Formula	C₂₇H₃₀N₂O₆S
MW	510.6
InChIKey	MGKUHWMKIYHWOJ-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.52
logP	3.4098
PSA	127.31
MR	139.777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.75715
PM7_Total_Energy_ev	-6041.82699
PM7_Electronic_Energy_ev	-55647.09886
PM7_Dipole_Debye	3.38441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	502.44
PM7_COSMO_Volue_cubic_ang	619.35
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	2.901889526710403
OPENEYE_Name	[3-(2-methylpropanoyloxymethyl)phenyl] (2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	c1ccc(cc1)CC(=O)NC2C(=O)N3C2SC(C3C(=O)Oc4cccc(c4)COC(=O)C(C)C)(C)C
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)Oc1cccc(c1)COC(=O)C(C)C)(C)C)Cc1ccccc1
InChI	1/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/f/h28H
InChI_3D	1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24-/m1/s1
AuxInfo	1/1/N:23,24,21,22,1,2,3,4,5,6,7,8,9,25,26,27,10,11,12,15,17,18,13,19,16,14,20,29,28,32,30,33,31,35,34,36/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;;s13;s14;s17;s18;s20;s20;;;s10s15;s11;s16s23s24;s13s18s19;s15s17;d13;d14;d15;d16;s12s14;s16s26;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;/rC:-5.5104,.866,0;-5.0129,-.0015,0;-5.0129,1.7335,0;.3169,-4.9744,0;-4.0077,-.0015,0;-4.0077,1.7335,0;.9069,-5.7818,0;.7259,-4.0562,0;2.3108,-4.7621,0;-3.5,.866,0;1.9018,-5.6803,0;1.7249,-3.9454,0;0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;4.0694,-7.1974,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;5.4659,-7.4209,0;5.2424,-8.8173,0;-2.5,.866,0;2.4883,-6.4903,0;4.6559,-8.0074,0;1,-1.0001,0;-1,0,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;4.4776,-6.2845,0;2.1318,-3.0319,0;3.0747,-7.3003,0;1.9514,.3089,0;-6.0104,.866,0;-5.2635,-.4341,0;-5.2635,2.1662,0;-.1803,-5.0273,0;-3.759,-.4352,0;-3.759,2.1673,0;.7035,-6.2386,0;.4309,-3.6525,0;2.8082,-4.7114,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;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;5.1726,-7.0159,0;5.7591,-7.8259,0;5.8708,-7.1277,0;5.6473,-8.5241,0;4.8374,-9.1106,0;5.5356,-9.2223,0;-2.5,.366,0;-2.5,1.366,0;2.8932,-6.1971,0;2.0833,-6.7836,0;4.2509,-8.3006,0;-1.25,-.433,0;
Duplicates	ChEBI32235
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32235.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32235.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32235.sdf