CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12473 (10237)

Formula C₇H₁₆N₄O₄S₂

MW 284.35

InChIKey AJKIRUJIDFJUKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP 0.0239

PSA 115.58

MR 76.5184

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.02421

PM7_Total_Energy_ev -3354.45528

PM7_Electronic_Energy_ev -21728.71028

PM7_Dipole_Debye 5.08761

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.999

PM7_LUMO_Energy_ev 0.671

PM7_COSMO_Area_square_ang 260.56

PM7_COSMO_Volue_cubic_ang 294.79

PM7_Electron_Affinity_ev -0.671

PM7_Ionization_Energy_ev 9.999

PM7_Energy_Gap_ev 10.67

PM7_Global_Hardness_ev 5.335

PM7_Global_Softness_ev 0.18744142455482662

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.33375

PM7_Electrophilicity_ev 2.0386969072164947

OPENEYE_Name (4~{S})-4-[[(4~{S})-1,1-dioxo-1,2,4-thiadiazinan-4-yl]methyl]-1,2,4-thiadiazinane 1,1-dioxide

SMILES C1CS(=O)(=O)NCN1CN2CCS(=O)(=O)NC2

Canonical_SMILES O=S1(=O)CCN(CN1)CN1CCS(=O)(=O)NC1

InChI 1/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2

InChI_3D 1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:16.6,17.6/rA:33cCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s5;s6;s1s5s7;s2s6s7;;;;;s3s8d12d13;s4s9d14d15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;1.735,-2.995,0;0,1.0052,0;1.735,-4.0002,0;1.735,0,0;0,-2.995,0;.8675,-1.4975,0;1.735,1.0052,0;0,-4.0002,0;.8675,-.4975,0;.8675,-2.4975,0;.2232,2.2777,0;1.5118,2.2777,0;1.5118,-5.2727,0;.2232,-5.2727,0;.8675,1.5129,0;.8675,-4.5079,0;-.1701,-.4702,0;-.4925,.0863,0;1.9051,-2.5248,0;2.2275,-3.0813,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,-3.9124,0;1.9079,-4.4694,0;2.2275,.0863,0;1.9051,-.4702,0;-.4925,-3.0813,0;-.1701,-2.5248,0;1.3675,-1.4975,0;.3675,-1.4975,0;2.1687,1.2539,0;-.4337,-4.2489,0;

Duplicates DB12473

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12473.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12473.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12473.sdf

Formula	C₇H₁₆N₄O₄S₂
MW	284.35
InChIKey	AJKIRUJIDFJUKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	0.0239
PSA	115.58
MR	76.5184
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.02421
PM7_Total_Energy_ev	-3354.45528
PM7_Electronic_Energy_ev	-21728.71028
PM7_Dipole_Debye	5.08761
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.999
PM7_LUMO_Energy_ev	0.671
PM7_COSMO_Area_square_ang	260.56
PM7_COSMO_Volue_cubic_ang	294.79
PM7_Electron_Affinity_ev	-0.671
PM7_Ionization_Energy_ev	9.999
PM7_Energy_Gap_ev	10.67
PM7_Global_Hardness_ev	5.335
PM7_Global_Softness_ev	0.18744142455482662
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.33375
PM7_Electrophilicity_ev	2.0386969072164947
OPENEYE_Name	(4~{S})-4-[[(4~{S})-1,1-dioxo-1,2,4-thiadiazinan-4-yl]methyl]-1,2,4-thiadiazinane 1,1-dioxide
SMILES	C1CS(=O)(=O)NCN1CN2CCS(=O)(=O)NC2
Canonical_SMILES	O=S1(=O)CCN(CN1)CN1CCS(=O)(=O)NC1
InChI	1/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2
InChI_3D	1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:16.6,17.6/rA:33cCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s5;s6;s1s5s7;s2s6s7;;;;;s3s8d12d13;s4s9d14d15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;1.735,-2.995,0;0,1.0052,0;1.735,-4.0002,0;1.735,0,0;0,-2.995,0;.8675,-1.4975,0;1.735,1.0052,0;0,-4.0002,0;.8675,-.4975,0;.8675,-2.4975,0;.2232,2.2777,0;1.5118,2.2777,0;1.5118,-5.2727,0;.2232,-5.2727,0;.8675,1.5129,0;.8675,-4.5079,0;-.1701,-.4702,0;-.4925,.0863,0;1.9051,-2.5248,0;2.2275,-3.0813,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,-3.9124,0;1.9079,-4.4694,0;2.2275,.0863,0;1.9051,-.4702,0;-.4925,-3.0813,0;-.1701,-2.5248,0;1.3675,-1.4975,0;.3675,-1.4975,0;2.1687,1.2539,0;-.4337,-4.2489,0;
Duplicates	DB12473
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12473.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12473.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12473.sdf