CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08213 (7780)

Formula C₂₀H₂₀N₂O₅S

MW 400.45

InChIKey PFAYCUAUBOGVDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 3.1615

PSA 92.37

MR 110.09

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.69217

PM7_Total_Energy_ev -4750.80446

PM7_Electronic_Energy_ev -39348.58466

PM7_Dipole_Debye 4.86841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -1.507

PM7_COSMO_Area_square_ang 370.04

PM7_COSMO_Volue_cubic_ang 453.03

PM7_Electron_Affinity_ev 1.507

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -5.24

PM7_Electronigativity_ev 5.24

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 3.67768550763461

OPENEYE_Name 1-methyl-5-[(1~{R},2~{S})-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-indoline-2,3-dione

SMILES c1ccc(cc1)OCC2CCCN2S(=O)(=O)c3ccc4c(c3)C(=O)C(=O)N4C

Canonical_SMILES O=C1N(C)c2c(C1=O)cc(cc2)S(=O)(=O)N1CCC[C@H]1COc1ccccc1

InChI 1/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3

InChI_3D 1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:19,1,2,3,15,16,5,6,7,4,17,8,20,18,11,12,9,10,13,14,21,22,23,24,25,26,27,28/E:(3,4)(7,8)(25,26)/CRV:28.6/rA:48cCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d9;d5s6;s7d8;s9;s13;;s15;s15;s16;;s18;s10s14s19;s17s18;d13;d14;;;s11s20;s12s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:-3.9923,-6.502,0;-4.0979,-5.5076,0;-3.0807,-6.9131,0;.868,1.5138,0;-3.2836,-4.9182,0;-2.2664,-6.3237,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;-2.3637,-5.3233,0;;2.6938,-.3125,0;3.2858,.5023,0;-3.317,-1.34,0;-2.8163,-2.2073,0;-2.6459,-.5987,0;-1.8361,-2.0015,0;3.0028,2.268,0;-1.6563,-3.7423,0;2.6938,1.3169,0;-1.7306,-1.0025,0;3.0028,-1.2636,0;4.2858,.5024,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.5536,-4.737,0;-.8653,-.5013,0;-4.3973,-6.7952,0;-4.5546,-5.304,0;-3.03,-7.4105,0;.868,2.0138,0;-3.3364,-4.421,0;-1.8106,-6.5293,0;-.4337,1.2545,0;.8677,-.9978,0;-3.7218,-1.6335,0;-3.6508,-.9678,0;-2.6626,-2.6831,0;-3.2732,-2.4103,0;-3.0502,-.3045,0;-2.3964,-.1653,0;-1.3361,-2.0021,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.159,-3.6909,0;-2.1537,-3.7936,0;

Duplicates DB08213

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08213.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08213.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08213.sdf

Formula	C₂₀H₂₀N₂O₅S
MW	400.45
InChIKey	PFAYCUAUBOGVDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	3.1615
PSA	92.37
MR	110.09
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.69217
PM7_Total_Energy_ev	-4750.80446
PM7_Electronic_Energy_ev	-39348.58466
PM7_Dipole_Debye	4.86841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-1.507
PM7_COSMO_Area_square_ang	370.04
PM7_COSMO_Volue_cubic_ang	453.03
PM7_Electron_Affinity_ev	1.507
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-5.24
PM7_Electronigativity_ev	5.24
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	3.67768550763461
OPENEYE_Name	1-methyl-5-[(1~{R},2~{S})-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-indoline-2,3-dione
SMILES	c1ccc(cc1)OCC2CCCN2S(=O)(=O)c3ccc4c(c3)C(=O)C(=O)N4C
Canonical_SMILES	O=C1N(C)c2c(C1=O)cc(cc2)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
InChI	1/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3
InChI_3D	1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:19,1,2,3,15,16,5,6,7,4,17,8,20,18,11,12,9,10,13,14,21,22,23,24,25,26,27,28/E:(3,4)(7,8)(25,26)/CRV:28.6/rA:48cCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d9;d5s6;s7d8;s9;s13;;s15;s15;s16;;s18;s10s14s19;s17s18;d13;d14;;;s11s20;s12s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:-3.9923,-6.502,0;-4.0979,-5.5076,0;-3.0807,-6.9131,0;.868,1.5138,0;-3.2836,-4.9182,0;-2.2664,-6.3237,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;-2.3637,-5.3233,0;;2.6938,-.3125,0;3.2858,.5023,0;-3.317,-1.34,0;-2.8163,-2.2073,0;-2.6459,-.5987,0;-1.8361,-2.0015,0;3.0028,2.268,0;-1.6563,-3.7423,0;2.6938,1.3169,0;-1.7306,-1.0025,0;3.0028,-1.2636,0;4.2858,.5024,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.5536,-4.737,0;-.8653,-.5013,0;-4.3973,-6.7952,0;-4.5546,-5.304,0;-3.03,-7.4105,0;.868,2.0138,0;-3.3364,-4.421,0;-1.8106,-6.5293,0;-.4337,1.2545,0;.8677,-.9978,0;-3.7218,-1.6335,0;-3.6508,-.9678,0;-2.6626,-2.6831,0;-3.2732,-2.4103,0;-3.0502,-.3045,0;-2.3964,-.1653,0;-1.3361,-2.0021,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.159,-3.6909,0;-2.1537,-3.7936,0;
Duplicates	DB08213
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08213.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08213.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08213.sdf