CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16242 (12944)

Formula C₂₄H₂₈N₂O₆S

MW 472.56

InChIKey QDZOBXFRIVOQBR-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 4.2758

PSA 110.39

MR 128.968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.72405

PM7_Total_Energy_ev -5645.38033

PM7_Electronic_Energy_ev -51050.03197

PM7_Dipole_Debye 9.03787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -0.491

PM7_COSMO_Area_square_ang 472.79

PM7_COSMO_Volue_cubic_ang 554.39

PM7_Electron_Affinity_ev 0.491

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 2.63400331047529

OPENEYE_Name ~{N}-[2-[(1~{S})-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-3-oxo-isoindolin-4-yl]cyclopropanecarboxamide

SMILES c1cc2c(c(c1)NC(=O)C3CC3)C(=O)N(C2)C(c4ccc(c(c4)OCC)OC)CS(=O)(=O)C

Canonical_SMILES CCOc1cc(ccc1OC)[C@H](N1Cc2c(C1=O)c(ccc2)NC(=O)C1CC1)CS(=O)(=O)C

InChI 1/C24H28N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H28N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27)/t19-/m1/s1

AuxInfo 1/1/N:19,20,21,22,1,2,4,16,17,3,5,6,15,23,18,9,8,10,24,11,12,7,14,13,26,25,28,27,29,30,31,32,33/E:(8,9)(29,30)/F:m/E:m/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d7;s3d6;d4s7;s5;s6d11;s7;;s8;;s16;s14s16s17;;;;s19;;s9s23;s13s15s24;s10s14;d13;d14;;;s11s20;s12s22;s21s23d29d30;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;.868,.5079,0;7.287,.362,0;0,-1.0058,0;8.287,.3664,0;7.2897,-1.3732,0;1.736,-1.0071,0;1.736,0,0;6.7858,-.5034,0;.868,-1.5037,0;8.791,-.5034,0;8.2948,-1.3776,0;2.6938,-1.3184,0;.0011,-3.0032,0;2.6938,.311,0;-.9861,-4.1773,0;-.344,-4.944,0;.0006,-4.0032,0;7.7988,-3.9764,0;10.2871,.3693,0;5.036,-3.5035,0;8.2975,-3.1096,0;5.0359,-1.5035,0;5.0358,-.5035,0;3.2858,-.5036,0;.8674,-2.5037,0;3.0028,-2.2695,0;-.8646,-2.5027,0;4.0359,-2.5036,0;6.0359,-2.5034,0;9.7909,-.4989,0;8.7962,-2.2428,0;5.0359,-2.5035,0;-.4337,.2487,0;.868,1.0079,0;7.0364,.7946,0;-.4327,-1.2564,0;8.5358,.8001,0;7.0391,-1.8058,0;2.4905,.7678,0;3.1268,.561,0;-1.4192,-4.4271,0;-1.157,-3.7075,0;.0886,-5.1947,0;-.6659,-5.3266,0;.4929,-4.0907,0;7.3654,-3.7271,0;8.2322,-4.2258,0;7.5494,-4.4098,0;9.853,.6174,0;10.7212,.1212,0;10.5351,.8034,0;5.536,-3.5035,0;4.536,-3.5035,0;5.036,-4.0035,0;8.7309,-3.359,0;7.8641,-2.8603,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.0358,-.0035,0;1.3003,-2.7539,0;

Duplicates DB16242

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16242.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16242.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16242.sdf

Formula	C₂₄H₂₈N₂O₆S
MW	472.56
InChIKey	QDZOBXFRIVOQBR-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	4.2758
PSA	110.39
MR	128.968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.72405
PM7_Total_Energy_ev	-5645.38033
PM7_Electronic_Energy_ev	-51050.03197
PM7_Dipole_Debye	9.03787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-0.491
PM7_COSMO_Area_square_ang	472.79
PM7_COSMO_Volue_cubic_ang	554.39
PM7_Electron_Affinity_ev	0.491
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	2.63400331047529
OPENEYE_Name	~{N}-[2-[(1~{S})-1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-3-oxo-isoindolin-4-yl]cyclopropanecarboxamide
SMILES	c1cc2c(c(c1)NC(=O)C3CC3)C(=O)N(C2)C(c4ccc(c(c4)OCC)OC)CS(=O)(=O)C
Canonical_SMILES	CCOc1cc(ccc1OC)[C@H](N1Cc2c(C1=O)c(ccc2)NC(=O)C1CC1)CS(=O)(=O)C
InChI	1/C24H28N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H28N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27)/t19-/m1/s1
AuxInfo	1/1/N:19,20,21,22,1,2,4,16,17,3,5,6,15,23,18,9,8,10,24,11,12,7,14,13,26,25,28,27,29,30,31,32,33/E:(8,9)(29,30)/F:m/E:m/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d7;s3d6;d4s7;s5;s6d11;s7;;s8;;s16;s14s16s17;;;;s19;;s9s23;s13s15s24;s10s14;d13;d14;;;s11s20;s12s22;s21s23d29d30;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;/rC:;.868,.5079,0;7.287,.362,0;0,-1.0058,0;8.287,.3664,0;7.2897,-1.3732,0;1.736,-1.0071,0;1.736,0,0;6.7858,-.5034,0;.868,-1.5037,0;8.791,-.5034,0;8.2948,-1.3776,0;2.6938,-1.3184,0;.0011,-3.0032,0;2.6938,.311,0;-.9861,-4.1773,0;-.344,-4.944,0;.0006,-4.0032,0;7.7988,-3.9764,0;10.2871,.3693,0;5.036,-3.5035,0;8.2975,-3.1096,0;5.0359,-1.5035,0;5.0358,-.5035,0;3.2858,-.5036,0;.8674,-2.5037,0;3.0028,-2.2695,0;-.8646,-2.5027,0;4.0359,-2.5036,0;6.0359,-2.5034,0;9.7909,-.4989,0;8.7962,-2.2428,0;5.0359,-2.5035,0;-.4337,.2487,0;.868,1.0079,0;7.0364,.7946,0;-.4327,-1.2564,0;8.5358,.8001,0;7.0391,-1.8058,0;2.4905,.7678,0;3.1268,.561,0;-1.4192,-4.4271,0;-1.157,-3.7075,0;.0886,-5.1947,0;-.6659,-5.3266,0;.4929,-4.0907,0;7.3654,-3.7271,0;8.2322,-4.2258,0;7.5494,-4.4098,0;9.853,.6174,0;10.7212,.1212,0;10.5351,.8034,0;5.536,-3.5035,0;4.536,-3.5035,0;5.036,-4.0035,0;8.7309,-3.359,0;7.8641,-2.8603,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.0358,-.0035,0;1.3003,-2.7539,0;
Duplicates	DB16242
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16242.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16242.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16242.sdf