CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3176_p7 (1077)

Formula C₁₂H₂₂N₃O₅S₃

MW 384.5

InChIKey HCRKCZRJWPKOAR-HUNVEMLCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 1.8605

PSA 168.38

MR 92.0568

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.15508

PM7_Total_Energy_ev -4329.22557

PM7_Electronic_Energy_ev -34475.29702

PM7_Dipole_Debye 13.45612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.525

PM7_LUMO_Energy_ev -4.418

PM7_COSMO_Area_square_ang 335.65

PM7_COSMO_Volue_cubic_ang 418.3

PM7_Electron_Affinity_ev 4.418

PM7_Ionization_Energy_ev 12.525

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -8.4715

PM7_Electronigativity_ev 8.4715

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 8.852388337239423

OPENEYE_Name ethyl-[(2~{S},4~{R})-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]ammonium

SMILES c1c2c(sc1S(=O)(=O)N)S(=O)(=O)N(CC2[NH2+]CC)CCCOC

Canonical_SMILES COCCCN1C[C@H]([NH2+]CC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N

InChI 1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/p+1/fC12H22N3O5S3/h14H,13H2/q+1

InChI_3D 1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/p+1/t10-/m0/s1

AuxInfo 1/1/N:7,8,11,9,10,12,1,5,2,6,4,3,14,15,13,18,19,16,17,20,21,23,22/E:(16,17)(18,19)/F:m/E:m/CRV:22.6,23.6/rA:45cCCCCCCCCCCCCNNN+OOOOOSSSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2s5;;;;s9;s7;s9;s5s10;;s6s11;;;;;s8s12;s3s4;s3s13d16d17;s4s14d18d19;s1;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;3.284,3.3759,0;-4.3266,-3.5119,0;-1.7306,-2.0082,0;-.8653,-1.507,0;2.6398,2.6111,0;-2.596,-2.5094,0;0,-1.0058,0;4.2857,.4965,0;1.9955,1.8463,0;1.5095,-2.2708,0;.2256,-2.2701,0;5.2858,-.5035,0;4.2859,-1.5035,0;-3.4613,-3.0107,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;2.9016,3.698,0;3.6664,3.0537,0;3.6062,3.7583,0;-4.5772,-3.0792,0;-4.076,-3.9445,0;-4.7593,-3.7625,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;3.0221,2.289,0;2.2574,2.9332,0;-2.3454,-2.9421,0;-2.8466,-2.0768,0;3.8527,.7464,0;4.7187,.7465,0;1.6131,2.1684,0;2.3779,1.5242,0;

Duplicates ChEBI3176_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3176_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3176_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3176_p7.sdf

Formula	C₁₂H₂₂N₃O₅S₃
MW	384.5
InChIKey	HCRKCZRJWPKOAR-HUNVEMLCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	1.8605
PSA	168.38
MR	92.0568
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.15508
PM7_Total_Energy_ev	-4329.22557
PM7_Electronic_Energy_ev	-34475.29702
PM7_Dipole_Debye	13.45612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.525
PM7_LUMO_Energy_ev	-4.418
PM7_COSMO_Area_square_ang	335.65
PM7_COSMO_Volue_cubic_ang	418.3
PM7_Electron_Affinity_ev	4.418
PM7_Ionization_Energy_ev	12.525
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-8.4715
PM7_Electronigativity_ev	8.4715
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	8.852388337239423
OPENEYE_Name	ethyl-[(2~{S},4~{R})-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4-dihydrothieno[3,2-e]thiazin-4-yl]ammonium
SMILES	c1c2c(sc1S(=O)(=O)N)S(=O)(=O)N(CC2[NH2+]CC)CCCOC
Canonical_SMILES	COCCCN1C[C@H]([NH2+]CC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N
InChI	1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/p+1/fC12H22N3O5S3/h14H,13H2/q+1
InChI_3D	1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/p+1/t10-/m0/s1
AuxInfo	1/1/N:7,8,11,9,10,12,1,5,2,6,4,3,14,15,13,18,19,16,17,20,21,23,22/E:(16,17)(18,19)/F:m/E:m/CRV:22.6,23.6/rA:45cCCCCCCCCCCCCNNN+OOOOOSSSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2s5;;;;s9;s7;s9;s5s10;;s6s11;;;;;s8s12;s3s4;s3s13d16d17;s4s14d18d19;s1;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;3.284,3.3759,0;-4.3266,-3.5119,0;-1.7306,-2.0082,0;-.8653,-1.507,0;2.6398,2.6111,0;-2.596,-2.5094,0;0,-1.0058,0;4.2857,.4965,0;1.9955,1.8463,0;1.5095,-2.2708,0;.2256,-2.2701,0;5.2858,-.5035,0;4.2859,-1.5035,0;-3.4613,-3.0107,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;2.9016,3.698,0;3.6664,3.0537,0;3.6062,3.7583,0;-4.5772,-3.0792,0;-4.076,-3.9445,0;-4.7593,-3.7625,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;3.0221,2.289,0;2.2574,2.9332,0;-2.3454,-2.9421,0;-2.8466,-2.0768,0;3.8527,.7464,0;4.7187,.7465,0;1.6131,2.1684,0;2.3779,1.5242,0;
Duplicates	ChEBI3176_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3176_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3176_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3176_p7.sdf