CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194484_s0 (107692)

Formula C₂₄H₂₀N₂O₆S

MW 464.49

InChIKey FBFNOKWBJGHOGZ-ZQHJYTJGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 3.0341

PSA 142.22

MR 126.749

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.48547

PM7_Total_Energy_ev -5537.36683

PM7_Electronic_Energy_ev -47972.4892

PM7_Dipole_Debye 6.02661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.665

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 421.99

PM7_COSMO_Volue_cubic_ang 525.95

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 9.665

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -5.4335

PM7_Electronigativity_ev 5.4335

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 3.4884700756233014

OPENEYE_Name (2~{R},5~{R},6~{R})-3,3-dimethyl-7-oxo-6-[[3-(4-oxochromen-2-yl)benzoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES c1ccc2c(c1)c(=O)cc(o2)c3cccc(c3)C(=O)NC4C(=O)N5C4SC(C5C(=O)O)(C)C

Canonical_SMILES OC(=O)[C@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1cccc(c1)c1cc(=O)c2c(o1)cccc2

InChI 1/C24H20N2O6S/c1-24(2)19(23(30)31)26-21(29)18(22(26)33-24)25-20(28)13-7-5-6-12(10-13)17-11-15(27)14-8-3-4-9-16(14)32-17/h3-11,18-19,22H,1-2H3,(H,25,28)(H,30,31)/f/h25,30H

InChI_3D 1S/C24H20N2O6S/c1-24(2)19(23(30)31)26-21(29)18(22(26)33-24)25-20(28)13-7-5-6-12(10-13)17-11-15(27)14-8-3-4-9-16(14)32-17/h3-11,18-19,22H,1-2H3,(H,25,28)(H,30,31)/t18-,19-,22-/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,5,6,4,7,8,13,9,11,10,15,12,14,19,20,17,16,21,18,22,26,25,27,29,28,30,32,31,33/E:(1,2)(30,31)/F:23,24,1,2,3,5,6,4,7,8,13,9,11,10,15,12,14,19,20,17,16,21,18,22,26,25,27,29,28,32,30,31,33/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d4;d6s8;d7s10;;s9d13;s10s13;;s11;;s16;s18;s19;s20;s22;s22;s16s20s21;s17s19;d15;d16;d17;d18;s12s14;s18;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s19;s20;s21;s23;s23;s23;s24;s24;s24;s26;s32;/rC:-7.0217,5.2087,0;-7.5253,4.3382,0;-4.0129,-.0015,0;-6.0211,5.2049,0;-4.5104,.866,0;-3.0077,-.0015,0;-7.0284,3.4637,0;-3.0077,1.7335,0;-4.0129,1.7335,0;-5.5184,4.3404,0;-2.5,.866,0;-6.0214,3.4682,0;-4.011,3.4711,0;-4.5142,2.5988,0;-4.5169,4.341,0;0,-1.0001,0;-1.5,.866,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;1,-1.0001,0;-1,0,0;-4.0185,5.2079,0;-.7071,-1.7072,0;-1,1.7321,0;2.1318,-3.0319,0;-5.5233,2.5963,0;.5497,-2.3271,0;1.9514,.3089,0;-7.2707,5.6423,0;-8.0253,4.3401,0;-4.2635,-.4341,0;-5.7709,5.6379,0;-5.0104,.866,0;-2.759,-.4352,0;-7.2789,3.031,0;-2.759,2.1673,0;-3.511,3.472,0;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;-1.25,-.433,0;.3462,-2.7839,0;

Duplicates ChEBI194484_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194484_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194484_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194484_s0.sdf

Formula	C₂₄H₂₀N₂O₆S
MW	464.49
InChIKey	FBFNOKWBJGHOGZ-ZQHJYTJGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	3.0341
PSA	142.22
MR	126.749
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.48547
PM7_Total_Energy_ev	-5537.36683
PM7_Electronic_Energy_ev	-47972.4892
PM7_Dipole_Debye	6.02661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.665
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	421.99
PM7_COSMO_Volue_cubic_ang	525.95
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	9.665
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-5.4335
PM7_Electronigativity_ev	5.4335
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	3.4884700756233014
OPENEYE_Name	(2~{R},5~{R},6~{R})-3,3-dimethyl-7-oxo-6-[[3-(4-oxochromen-2-yl)benzoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1ccc2c(c1)c(=O)cc(o2)c3cccc(c3)C(=O)NC4C(=O)N5C4SC(C5C(=O)O)(C)C
Canonical_SMILES	OC(=O)[C@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1cccc(c1)c1cc(=O)c2c(o1)cccc2
InChI	1/C24H20N2O6S/c1-24(2)19(23(30)31)26-21(29)18(22(26)33-24)25-20(28)13-7-5-6-12(10-13)17-11-15(27)14-8-3-4-9-16(14)32-17/h3-11,18-19,22H,1-2H3,(H,25,28)(H,30,31)/f/h25,30H
InChI_3D	1S/C24H20N2O6S/c1-24(2)19(23(30)31)26-21(29)18(22(26)33-24)25-20(28)13-7-5-6-12(10-13)17-11-15(27)14-8-3-4-9-16(14)32-17/h3-11,18-19,22H,1-2H3,(H,25,28)(H,30,31)/t18-,19-,22-/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,5,6,4,7,8,13,9,11,10,15,12,14,19,20,17,16,21,18,22,26,25,27,29,28,30,32,31,33/E:(1,2)(30,31)/F:23,24,1,2,3,5,6,4,7,8,13,9,11,10,15,12,14,19,20,17,16,21,18,22,26,25,27,29,28,32,30,31,33/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d4;d6s8;d7s10;;s9d13;s10s13;;s11;;s16;s18;s19;s20;s22;s22;s16s20s21;s17s19;d15;d16;d17;d18;s12s14;s18;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s19;s20;s21;s23;s23;s23;s24;s24;s24;s26;s32;/rC:-7.0217,5.2087,0;-7.5253,4.3382,0;-4.0129,-.0015,0;-6.0211,5.2049,0;-4.5104,.866,0;-3.0077,-.0015,0;-7.0284,3.4637,0;-3.0077,1.7335,0;-4.0129,1.7335,0;-5.5184,4.3404,0;-2.5,.866,0;-6.0214,3.4682,0;-4.011,3.4711,0;-4.5142,2.5988,0;-4.5169,4.341,0;0,-1.0001,0;-1.5,.866,0;1.5442,-2.2228,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;1,-1.0001,0;-1,0,0;-4.0185,5.2079,0;-.7071,-1.7072,0;-1,1.7321,0;2.1318,-3.0319,0;-5.5233,2.5963,0;.5497,-2.3271,0;1.9514,.3089,0;-7.2707,5.6423,0;-8.0253,4.3401,0;-4.2635,-.4341,0;-5.7709,5.6379,0;-5.0104,.866,0;-2.759,-.4352,0;-7.2789,3.031,0;-2.759,2.1673,0;-3.511,3.472,0;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;-1.25,-.433,0;.3462,-2.7839,0;
Duplicates	ChEBI194484_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194484_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194484_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194484_s0.sdf