CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31613_m1 (9602)

Formula C₁₆H₁₈F₂N₅O₇S₂

MW 494.47

InChIKey XQQSMCSFNNCCPR-BUXINFFONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.64

logP -0.4672

PSA 207.57

MR 108.635

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.43747

PM7_Total_Energy_ev -6489.49866

PM7_Electronic_Energy_ev -51455.39979

PM7_Dipole_Debye 12.41612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.069

PM7_LUMO_Energy_ev 1.005

PM7_COSMO_Area_square_ang 423.36

PM7_COSMO_Volue_cubic_ang 520.99

PM7_Electron_Affinity_ev -1.005

PM7_Ionization_Energy_ev 6.069

PM7_Energy_Gap_ev 7.074

PM7_Global_Hardness_ev 3.537

PM7_Global_Softness_ev 0.2827254735651682

PM7_Chemical_Potential_ev -2.532

PM7_Electronigativity_ev 2.532

PM7_Back_Donation_Energy_ev -0.88425

PM7_Electrophilicity_ev 0.9062798982188295

OPENEYE_Name (6~{R},7~{R})-7-[3-(difluoromethylsulfanyl)-2-oxo-propyl]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1(nnnn1CCO)SCC2=C(N3C(=O)C(C3OC2)(CC(=O)CSC(F)F)OC)C(=O)[O-]

Canonical_SMILES OCCn1nnnc1SCC1=C(C(=O)O)N2[C@H](OC1)[C@](C2=O)(OC)CC(=O)CSC(F)F

InChI 1/C16H19F2N5O7S2/c1-29-16(4-9(25)7-31-14(17)18)12(28)23-10(11(26)27)8(5-30-13(16)23)6-32-15-19-20-21-22(15)2-3-24/h13-14,24H,2-7H2,1H3,(H,26,27)/p-1/fC16H18F2N5O7S2/q-1

InChI_3D 1S/C16H19F2N5O7S2/c1-29-16(4-9(25)7-31-14(17)18)12(28)23-10(11(26)27)8(5-30-13(16)23)6-32-15-19-20-21-22(15)2-3-24/h13-14,24H,2-7H2,1H3,(H,26,27)/t13-,16+/m1/s1

AuxInfo 1/1/N:10,14,15,12,7,11,13,3,6,2,5,4,8,16,1,9,29,30,17,18,19,20,21,27,25,22,24,23,28,26,32,31/E:(17,18)(26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCNNNNNO-OOOOOOFFSSHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;s3;;s4s8;;s3;s6s9;s6;;s14;;d1;s17;d18;s1s14s19;s2s4s8;s5;d4;d5;d6;s7s8;s15;s9s10;s16;s16;s1s11;s13s16;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s27;/rC:1.729,-2.0026,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.7429,1.0058,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;-2.7429,3.0058,0;.8653,-.5013,0;-3.7429,1.0058,0;-5.2429,.1398,0;3.4905,-2.2808,0;4.4417,-1.9722,0;-6.2429,-1.5923,0;.9173,-2.5867,0;1.2249,-3.5398,0;2.2265,-3.5441,0;2.5393,-2.5894,0;-1.7375,.0003,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-5.2429,1.8718,0;-.8713,1.5112,0;5.3929,-1.6636,0;-2.7429,2.0058,0;-5.3769,-2.0923,0;-6.7429,-2.4583,0;1.7305,-1.0026,0;-5.7429,-.7263,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;1.1159,-.0687,0;.6146,-.9339,0;-3.7429,1.5058,0;-3.7429,.5058,0;-4.8099,-.1102,0;-5.6759,.3898,0;3.6448,-2.7564,0;3.3362,-1.8052,0;4.2874,-1.4966,0;4.596,-2.4478,0;-6.6759,-1.3423,0;5.497,-1.1746,0;

Duplicates ChEBI31613_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31613_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31613_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31613_m1.sdf

Formula	C₁₆H₁₈F₂N₅O₇S₂
MW	494.47
InChIKey	XQQSMCSFNNCCPR-BUXINFFONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.64
logP	-0.4672
PSA	207.57
MR	108.635
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.43747
PM7_Total_Energy_ev	-6489.49866
PM7_Electronic_Energy_ev	-51455.39979
PM7_Dipole_Debye	12.41612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.069
PM7_LUMO_Energy_ev	1.005
PM7_COSMO_Area_square_ang	423.36
PM7_COSMO_Volue_cubic_ang	520.99
PM7_Electron_Affinity_ev	-1.005
PM7_Ionization_Energy_ev	6.069
PM7_Energy_Gap_ev	7.074
PM7_Global_Hardness_ev	3.537
PM7_Global_Softness_ev	0.2827254735651682
PM7_Chemical_Potential_ev	-2.532
PM7_Electronigativity_ev	2.532
PM7_Back_Donation_Energy_ev	-0.88425
PM7_Electrophilicity_ev	0.9062798982188295
OPENEYE_Name	(6~{R},7~{R})-7-[3-(difluoromethylsulfanyl)-2-oxo-propyl]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1(nnnn1CCO)SCC2=C(N3C(=O)C(C3OC2)(CC(=O)CSC(F)F)OC)C(=O)[O-]
Canonical_SMILES	OCCn1nnnc1SCC1=C(C(=O)O)N2[C@H](OC1)[C@](C2=O)(OC)CC(=O)CSC(F)F
InChI	1/C16H19F2N5O7S2/c1-29-16(4-9(25)7-31-14(17)18)12(28)23-10(11(26)27)8(5-30-13(16)23)6-32-15-19-20-21-22(15)2-3-24/h13-14,24H,2-7H2,1H3,(H,26,27)/p-1/fC16H18F2N5O7S2/q-1
InChI_3D	1S/C16H19F2N5O7S2/c1-29-16(4-9(25)7-31-14(17)18)12(28)23-10(11(26)27)8(5-30-13(16)23)6-32-15-19-20-21-22(15)2-3-24/h13-14,24H,2-7H2,1H3,(H,26,27)/t13-,16+/m1/s1
AuxInfo	1/1/N:10,14,15,12,7,11,13,3,6,2,5,4,8,16,1,9,29,30,17,18,19,20,21,27,25,22,24,23,28,26,32,31/E:(17,18)(26,27)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCNNNNNO-OOOOOOFFSSHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;s3;;s4s8;;s3;s6s9;s6;;s14;;d1;s17;d18;s1s14s19;s2s4s8;s5;d4;d5;d6;s7s8;s15;s9s10;s16;s16;s1s11;s13s16;s7;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s27;/rC:1.729,-2.0026,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.7429,1.0058,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;-2.7429,3.0058,0;.8653,-.5013,0;-3.7429,1.0058,0;-5.2429,.1398,0;3.4905,-2.2808,0;4.4417,-1.9722,0;-6.2429,-1.5923,0;.9173,-2.5867,0;1.2249,-3.5398,0;2.2265,-3.5441,0;2.5393,-2.5894,0;-1.7375,.0003,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-5.2429,1.8718,0;-.8713,1.5112,0;5.3929,-1.6636,0;-2.7429,2.0058,0;-5.3769,-2.0923,0;-6.7429,-2.4583,0;1.7305,-1.0026,0;-5.7429,-.7263,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;1.1159,-.0687,0;.6146,-.9339,0;-3.7429,1.5058,0;-3.7429,.5058,0;-4.8099,-.1102,0;-5.6759,.3898,0;3.6448,-2.7564,0;3.3362,-1.8052,0;4.2874,-1.4966,0;4.596,-2.4478,0;-6.6759,-1.3423,0;5.497,-1.1746,0;
Duplicates	ChEBI31613_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31613_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31613_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31613_m1.sdf