CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02118 (2374)

Formula C₁₉H₂₀N₂O₄S

MW 372.44

InChIKey CIUMOGWIMXNXSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 3.15

PSA 75.3

MR 105.256

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.31294

PM7_Total_Energy_ev -4333.61384

PM7_Electronic_Energy_ev -33669.35264

PM7_Dipole_Debye 3.55085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 369.26

PM7_COSMO_Volue_cubic_ang 423.33

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 2.739698658915621

OPENEYE_Name (6~{S})-4-benzyl-6-[(1~{R})-1-methyl-2,2-dioxo-3~{H}-2,1-benzothiazol-5-yl]morpholin-3-one

SMILES c1ccc(cc1)CN2C(=O)COC(C2)c3ccc4c(c3)CS(=O)(=O)N4C

Canonical_SMILES O=C1CO[C@H](CN1Cc1ccccc1)c1ccc2c(c1)CS(=O)(=O)N2C

InChI 1/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3

InChI_3D 1S/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:18,1,2,3,5,6,4,7,8,19,16,15,14,11,9,10,12,17,13,20,21,22,23,24,25,26/E:(3,4)(5,6)(23,24)/CRV:26.6/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;s8;d5s6;s7d10;;s10;s13;;s9s16;;s11;s12s18;s13s16s19;d13;;;s15s17;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;/rC:-5.0538,-4.1895,0;-5.4036,-3.2526,0;-4.0685,-4.3607,0;0,1.0058,0;-4.7616,-2.4792,0;-3.4266,-3.5872,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;-3.7699,-2.6425,0;1.736,1.0058,0;-2.8423,-.1667,0;2.6938,-.3126,0;-2.2004,.6068,0;-1.5073,-1.2747,0;-.8653,-.5013,0;3.003,2.2679,0;-3.1312,-1.873,0;2.6939,1.3169,0;-2.4925,-1.1035,0;-3.8283,.0002,0;4.029,1.1712,0;4.0289,-.1671,0;-1.2086,.4435,0;3.2858,.5021,0;-5.3731,-4.5742,0;-5.8966,-3.1692,0;-3.8957,-4.8299,0;-.4337,1.2545,0;-4.9366,-2.0107,0;-2.934,-3.6728,0;.868,2.0138,0;.8677,-.9978,0;3.1268,-.5626,0;2.4904,-.7693,0;-2.6352,.8536,0;-2.0337,1.0782,0;-1.0732,-1.5228,0;-1.6767,-1.7452,0;-.5426,-.8832,0;2.5275,2.4225,0;3.4785,2.1134,0;3.1576,2.7434,0;-3.5159,-1.5537,0;-2.7465,-2.1924,0;

Duplicates DB02118

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02118.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02118.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02118.sdf

Formula	C₁₉H₂₀N₂O₄S
MW	372.44
InChIKey	CIUMOGWIMXNXSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	3.15
PSA	75.3
MR	105.256
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.31294
PM7_Total_Energy_ev	-4333.61384
PM7_Electronic_Energy_ev	-33669.35264
PM7_Dipole_Debye	3.55085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	369.26
PM7_COSMO_Volue_cubic_ang	423.33
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	2.739698658915621
OPENEYE_Name	(6~{S})-4-benzyl-6-[(1~{R})-1-methyl-2,2-dioxo-3~{H}-2,1-benzothiazol-5-yl]morpholin-3-one
SMILES	c1ccc(cc1)CN2C(=O)COC(C2)c3ccc4c(c3)CS(=O)(=O)N4C
Canonical_SMILES	O=C1CO[C@H](CN1Cc1ccccc1)c1ccc2c(c1)CS(=O)(=O)N2C
InChI	1/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3
InChI_3D	1S/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:18,1,2,3,5,6,4,7,8,19,16,15,14,11,9,10,12,17,13,20,21,22,23,24,25,26/E:(3,4)(5,6)(23,24)/CRV:26.6/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;s8;d5s6;s7d10;;s10;s13;;s9s16;;s11;s12s18;s13s16s19;d13;;;s15s17;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;/rC:-5.0538,-4.1895,0;-5.4036,-3.2526,0;-4.0685,-4.3607,0;0,1.0058,0;-4.7616,-2.4792,0;-3.4266,-3.5872,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;-3.7699,-2.6425,0;1.736,1.0058,0;-2.8423,-.1667,0;2.6938,-.3126,0;-2.2004,.6068,0;-1.5073,-1.2747,0;-.8653,-.5013,0;3.003,2.2679,0;-3.1312,-1.873,0;2.6939,1.3169,0;-2.4925,-1.1035,0;-3.8283,.0002,0;4.029,1.1712,0;4.0289,-.1671,0;-1.2086,.4435,0;3.2858,.5021,0;-5.3731,-4.5742,0;-5.8966,-3.1692,0;-3.8957,-4.8299,0;-.4337,1.2545,0;-4.9366,-2.0107,0;-2.934,-3.6728,0;.868,2.0138,0;.8677,-.9978,0;3.1268,-.5626,0;2.4904,-.7693,0;-2.6352,.8536,0;-2.0337,1.0782,0;-1.0732,-1.5228,0;-1.6767,-1.7452,0;-.5426,-.8832,0;2.5275,2.4225,0;3.4785,2.1134,0;3.1576,2.7434,0;-3.5159,-1.5537,0;-2.7465,-2.1924,0;
Duplicates	DB02118
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02118.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02118.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02118.sdf