CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3194_p7 (1096)

Formula C₁₂H₂₀NO₂S₂

MW 274.42

InChIKey BOJOZZSCQUTEBY-XFRYMJFTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 2.4606

PSA 81.34

MR 77.6967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.51771

PM7_Total_Energy_ev -2868.62833

PM7_Electronic_Energy_ev -20540.40085

PM7_Dipole_Debye 15.0135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.504

PM7_LUMO_Energy_ev -3.718

PM7_COSMO_Area_square_ang 277.75

PM7_COSMO_Volue_cubic_ang 325.93

PM7_Electron_Affinity_ev 3.718

PM7_Ionization_Energy_ev 10.504

PM7_Energy_Gap_ev 6.786

PM7_Global_Hardness_ev 3.393

PM7_Global_Softness_ev 0.29472443265546716

PM7_Chemical_Potential_ev -7.111

PM7_Electronigativity_ev 7.111

PM7_Back_Donation_Energy_ev -0.84825

PM7_Electrophilicity_ev 7.451565134099617

OPENEYE_Name [(1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (3~{S})-dithiolane-3-carboxylate

SMILES C(=O)(C1CCSS1)OC2CC3CCC(C2)[NH+]3C

Canonical_SMILES O=C([C@H]1SSCC1)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C

InChI 1/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/p+1/fC12H20NO2S2/h13H/q+1

InChI_3D 1S/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/p+1/t8-,9+,10-,11-/m0/s1

AuxInfo 1/1/N:12,2,3,4,7,5,6,9,10,11,8,1,13,14,15,16,17/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:37cCCCCCCCCCCCCN+OOSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s4;s1s4;s2s5;s3s6;s5s6;;s9s10s12;d1;s1s11;s7;s8s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;/rC:1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;3.5368,.0995,0;-.3508,1.7098,0;-.8184,.9864,0;4.1688,.8764,0;2.605,.4623,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;3.6272,1.7189,0;2.6561,1.4614,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;3.9553,-.1741,0;3.3081,-.3451,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;4.5585,1.1896,0;4.5213,.5218,0;2.4743,-.0203,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;

Duplicates ChEBI3194_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3194_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3194_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3194_p7.sdf

Formula	C₁₂H₂₀NO₂S₂
MW	274.42
InChIKey	BOJOZZSCQUTEBY-XFRYMJFTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	2.4606
PSA	81.34
MR	77.6967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.51771
PM7_Total_Energy_ev	-2868.62833
PM7_Electronic_Energy_ev	-20540.40085
PM7_Dipole_Debye	15.0135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.504
PM7_LUMO_Energy_ev	-3.718
PM7_COSMO_Area_square_ang	277.75
PM7_COSMO_Volue_cubic_ang	325.93
PM7_Electron_Affinity_ev	3.718
PM7_Ionization_Energy_ev	10.504
PM7_Energy_Gap_ev	6.786
PM7_Global_Hardness_ev	3.393
PM7_Global_Softness_ev	0.29472443265546716
PM7_Chemical_Potential_ev	-7.111
PM7_Electronigativity_ev	7.111
PM7_Back_Donation_Energy_ev	-0.84825
PM7_Electrophilicity_ev	7.451565134099617
OPENEYE_Name	[(1~{S},5~{R})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (3~{S})-dithiolane-3-carboxylate
SMILES	C(=O)(C1CCSS1)OC2CC3CCC(C2)[NH+]3C
Canonical_SMILES	O=C([C@H]1SSCC1)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
InChI	1/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/p+1/fC12H20NO2S2/h13H/q+1
InChI_3D	1S/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/p+1/t8-,9+,10-,11-/m0/s1
AuxInfo	1/1/N:12,2,3,4,7,5,6,9,10,11,8,1,13,14,15,16,17/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:37cCCCCCCCCCCCCN+OOSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s4;s1s4;s2s5;s3s6;s5s6;;s9s10s12;d1;s1s11;s7;s8s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;/rC:1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;3.5368,.0995,0;-.3508,1.7098,0;-.8184,.9864,0;4.1688,.8764,0;2.605,.4623,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;3.6272,1.7189,0;2.6561,1.4614,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;3.9553,-.1741,0;3.3081,-.3451,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;4.5585,1.1896,0;4.5213,.5218,0;2.4743,-.0203,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;
Duplicates	ChEBI3194_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3194_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3194_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3194_p7.sdf