CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00869_p7 (1000)

Formula C₁₀H₁₇N₂O₄S₃

MW 325.44

InChIKey IAVUPMFITXYVAF-MCGRGGIDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 2.4477

PSA 155.91

MR 74.5468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.90101

PM7_Total_Energy_ev -3534.59491

PM7_Electronic_Energy_ev -24372.29096

PM7_Dipole_Debye 16.6729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.684

PM7_LUMO_Energy_ev -4.625

PM7_COSMO_Area_square_ang 301.77

PM7_COSMO_Volue_cubic_ang 343.56

PM7_Electron_Affinity_ev 4.625

PM7_Ionization_Energy_ev 12.684

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -8.6545

PM7_Electronigativity_ev 8.6545

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 9.294003009058196

OPENEYE_Name ethyl-[(4~{S},6~{S})-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4~{H}-thieno[2,3-b]thiopyran-4-yl]ammonium

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

Canonical_SMILES CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N

InChI 1/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/p+1/fC10H17N2O4S3/h12H,11H2/q+1

InChI_3D 1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/p+1/t6-,8-/m0/s1

AuxInfo 1/1/N:9,8,10,5,1,7,2,6,4,3,11,12,13,14,15,16,17,18,19/E:(13,14)(15,16)/F:m/E:m/CRV:18.6,19.6/rA:36cCCCCCCCCCCNN+OOOOSSSHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2s5;s5;s7;;s9;;s6s10;;;;;s3s4;s3s7d13d14;s4s11d15d16;s1;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;0,-1.0058,0;-.5955,-2.6514,0;3.284,3.3759,0;2.6398,2.6111,0;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;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;-.4925,-.9194,0;-.1253,-2.8215,0;-.7656,-3.1215,0;-1.0656,-2.4812,0;2.9016,3.698,0;3.6664,3.0537,0;3.6062,3.7583,0;3.0221,2.289,0;2.2574,2.9332,0;3.8527,.7464,0;4.7187,.7465,0;1.6131,2.1684,0;2.3779,1.5242,0;

Duplicates DB00869_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00869_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00869_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00869_p7.sdf

Formula	C₁₀H₁₇N₂O₄S₃
MW	325.44
InChIKey	IAVUPMFITXYVAF-MCGRGGIDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	2.4477
PSA	155.91
MR	74.5468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.90101
PM7_Total_Energy_ev	-3534.59491
PM7_Electronic_Energy_ev	-24372.29096
PM7_Dipole_Debye	16.6729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.684
PM7_LUMO_Energy_ev	-4.625
PM7_COSMO_Area_square_ang	301.77
PM7_COSMO_Volue_cubic_ang	343.56
PM7_Electron_Affinity_ev	4.625
PM7_Ionization_Energy_ev	12.684
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-8.6545
PM7_Electronigativity_ev	8.6545
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	9.294003009058196
OPENEYE_Name	ethyl-[(4~{S},6~{S})-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4~{H}-thieno[2,3-b]thiopyran-4-yl]ammonium
SMILES	c1c2c(sc1S(=O)(=O)N)S(=O)(=O)C(CC2[NH2+]CC)C
Canonical_SMILES	CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
InChI	1/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/p+1/fC10H17N2O4S3/h12H,11H2/q+1
InChI_3D	1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/p+1/t6-,8-/m0/s1
AuxInfo	1/1/N:9,8,10,5,1,7,2,6,4,3,11,12,13,14,15,16,17,18,19/E:(13,14)(15,16)/F:m/E:m/CRV:18.6,19.6/rA:36cCCCCCCCCCCNN+OOOOSSSHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2s5;s5;s7;;s9;;s6s10;;;;;s3s4;s3s7d13d14;s4s11d15d16;s1;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;0,-1.0058,0;-.5955,-2.6514,0;3.284,3.3759,0;2.6398,2.6111,0;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;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;-.4925,-.9194,0;-.1253,-2.8215,0;-.7656,-3.1215,0;-1.0656,-2.4812,0;2.9016,3.698,0;3.6664,3.0537,0;3.6062,3.7583,0;3.0221,2.289,0;2.2574,2.9332,0;3.8527,.7464,0;4.7187,.7465,0;1.6131,2.1684,0;2.3779,1.5242,0;
Duplicates	DB00869_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00869_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00869_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00869_p7.sdf