CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02350 (2614)

Formula C₁₅H₂₂N₂O₅S₂

MW 374.47

InChIKey CYYCSKFJEOSZTF-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.885

PSA 129.62

MR 95.7342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.73977

PM7_Total_Energy_ev -4340.28435

PM7_Electronic_Energy_ev -34917.80195

PM7_Dipole_Debye 6.33194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 337.39

PM7_COSMO_Volue_cubic_ang 420.63

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.51

PM7_Electronigativity_ev 4.51

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.512364130434783

OPENEYE_Name (3~{R},4~{S})-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carbohydroxamic acid

SMILES c1cc(ccc1OC)S(=O)(=O)N2CCCSC(C2C(=O)NO)(C)C

Canonical_SMILES ONC(=O)[C@H]1N(CCCSC1(C)C)S(=O)(=O)c1ccc(cc1)OC

InChI 1/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1

AuxInfo 1/1/N:13,14,15,8,1,2,3,4,9,10,5,6,11,7,12,17,16,18,21,19,20,22,23,24/E:(1,2)(5,6)(7,8)(20,21)/F:m/E:m/CRV:24.6/rA:46cCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s7;s11;s12;s12;;s9s11;s7;d7;;;s17;s5s15;s10s12;s6s16d19d20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s21;/rC:-3.6663,-3.4347,0;-2.1095,-4.2007,0;-3.2225,-2.5328,0;-1.6657,-3.2988,0;-3.1076,-4.2641,0;-2.2199,-2.4603,0;-2.2569,.0247,0;.6361,.776,0;;.4188,1.7552,0;-1.6255,.8001,0;-1.3907,1.7794,0;-3.1406,1.7999,0;-1.7587,3.4903,0;-4.5469,-5.2276,0;-1.0058,.0072,0;-3.2442,.1838,0;-1.9011,-.9099,0;-2.6757,-1.1215,0;-.8812,-2.0045,0;-3.8756,-.5917,0;-3.5491,-5.1614,0;-.484,2.2012,0;-1.7784,-1.563,0;-4.1651,-3.4686,0;-1.832,-4.6166,0;-3.5018,-2.1181,0;-1.1667,-3.2671,0;1.0884,.9891,0;.9435,.3817,0;.448,-.222,0;-.1158,-.4864,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-3.1464,1.3,0;-3.1347,2.2999,0;-3.6405,1.8058,0;-2.2475,3.3851,0;-1.2698,3.5954,0;-1.8638,3.9791,0;-4.58,-4.7287,0;-4.5137,-5.7265,0;-5.0458,-5.2608,0;-3.4221,.651,0;-4.3692,-.5121,0;

Duplicates DB02350

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02350.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02350.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02350.sdf

Formula	C₁₅H₂₂N₂O₅S₂
MW	374.47
InChIKey	CYYCSKFJEOSZTF-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.885
PSA	129.62
MR	95.7342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.73977
PM7_Total_Energy_ev	-4340.28435
PM7_Electronic_Energy_ev	-34917.80195
PM7_Dipole_Debye	6.33194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	337.39
PM7_COSMO_Volue_cubic_ang	420.63
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.51
PM7_Electronigativity_ev	4.51
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.512364130434783
OPENEYE_Name	(3~{R},4~{S})-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carbohydroxamic acid
SMILES	c1cc(ccc1OC)S(=O)(=O)N2CCCSC(C2C(=O)NO)(C)C
Canonical_SMILES	ONC(=O)[C@H]1N(CCCSC1(C)C)S(=O)(=O)c1ccc(cc1)OC
InChI	1/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1
AuxInfo	1/1/N:13,14,15,8,1,2,3,4,9,10,5,6,11,7,12,17,16,18,21,19,20,22,23,24/E:(1,2)(5,6)(7,8)(20,21)/F:m/E:m/CRV:24.6/rA:46cCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s7;s11;s12;s12;;s9s11;s7;d7;;;s17;s5s15;s10s12;s6s16d19d20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s21;/rC:-3.6663,-3.4347,0;-2.1095,-4.2007,0;-3.2225,-2.5328,0;-1.6657,-3.2988,0;-3.1076,-4.2641,0;-2.2199,-2.4603,0;-2.2569,.0247,0;.6361,.776,0;;.4188,1.7552,0;-1.6255,.8001,0;-1.3907,1.7794,0;-3.1406,1.7999,0;-1.7587,3.4903,0;-4.5469,-5.2276,0;-1.0058,.0072,0;-3.2442,.1838,0;-1.9011,-.9099,0;-2.6757,-1.1215,0;-.8812,-2.0045,0;-3.8756,-.5917,0;-3.5491,-5.1614,0;-.484,2.2012,0;-1.7784,-1.563,0;-4.1651,-3.4686,0;-1.832,-4.6166,0;-3.5018,-2.1181,0;-1.1667,-3.2671,0;1.0884,.9891,0;.9435,.3817,0;.448,-.222,0;-.1158,-.4864,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-3.1464,1.3,0;-3.1347,2.2999,0;-3.6405,1.8058,0;-2.2475,3.3851,0;-1.2698,3.5954,0;-1.8638,3.9791,0;-4.58,-4.7287,0;-4.5137,-5.7265,0;-5.0458,-5.2608,0;-3.4221,.651,0;-4.3692,-.5121,0;
Duplicates	DB02350
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02350.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02350.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02350.sdf