CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187886 (2529825)

Formula C₂₁H₂₁N₃O₃S

MW 395.48

InChIKey LBPFUDXLAJFMBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.7877

PSA 72.81

MR 110.32

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.11149

PM7_Total_Energy_ev -4482.78584

PM7_Electronic_Energy_ev -36534.21671

PM7_Dipole_Debye 9.16675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 388.6

PM7_COSMO_Volue_cubic_ang 444.12

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -4.7755

PM7_Electronigativity_ev 4.7755

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 2.6601423364049923

OPENEYE_Name (2~{S})-2-(2,3-dihydrobenzofuran-5-ylsulfonyl)-6-(1-methylimidazol-2-yl)-3,4-dihydro-1~{H}-isoquinoline

SMILES c1cc2c(cc1c3nccn3C)CCN(C2)S(=O)(=O)c4ccc5c(c4)CCO5

Canonical_SMILES Cn1ccnc1c1ccc2c(c1)CCN(C2)S(=O)(=O)c1ccc2c(c1)CCO2

InChI 1/C21H21N3O3S/c1-23-10-8-22-21(23)17-2-3-18-14-24(9-6-15(18)12-17)28(25,26)19-4-5-20-16(13-19)7-11-27-20/h2-5,8,10,12-13H,6-7,9,11,14H2,1H3

InChI_3D 1S/C21H21N3O3S/c1-23-10-8-22-21(23)17-2-3-18-14-24(9-6-15(18)12-17)28(25,26)19-4-5-20-16(13-19)7-11-27-20/h2-5,8,10,12-13H,6-7,9,11,14H2,1H3

AuxInfo 1/0/N:21,1,2,4,3,16,17,7,19,8,20,5,6,18,11,12,9,10,14,13,15,22,23,24,25,26,27,28/E:(25,26)/CRV:28.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d7;s1d5;s2;s5d10;s6;s3d12;s4d6;s9;s11;s12;s10;s16;s17;;s7d15;s8s15s21;s18s19;;;s13s20;s14s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:0,1.0089,0;.8707,1.5185,0;6.1004,3.5,0;5.229,2.9979,0;.8707,-.4993,0;6.0868,1.4885,0;-1.9484,-1.7084,0;-2.4486,-.8424,0;;1.7414,1.0089,0;1.7371,0,0;6.9581,1.9792,0;6.9649,2.9862,0;5.2222,1.9921,0;-.8653,-.5013,0;2.6039,-.5053,0;7.9138,1.6614,0;2.6125,1.5125,0;3.4805,-.0073,0;8.5113,2.4722,0;-1.996,.8823,0;-.9695,-1.4975,0;-1.7839,-.095,0;3.4848,1.0014,0;4.8489,.6281,0;3.8581,2.3655,0;7.9248,3.2908,0;4.3535,1.4968,0;-.4338,1.2576,0;.8707,2.0185,0;6.1038,4,0;4.7969,3.2496,0;.8712,-.9993,0;6.0831,.9885,0;-2.1511,-2.1655,0;-2.946,-.7917,0;2.923,-.8903,0;2.2806,-.8867,0;8.3451,1.4084,0;7.7073,1.206,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;8.8851,2.8042,0;8.8806,2.1351,0;-2.4846,.7762,0;-1.5074,.9884,0;-2.1021,1.3709,0;

Duplicates CHEMBL5187886

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187886.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187886.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187886.sdf

Formula	C₂₁H₂₁N₃O₃S
MW	395.48
InChIKey	LBPFUDXLAJFMBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.7877
PSA	72.81
MR	110.32
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.11149
PM7_Total_Energy_ev	-4482.78584
PM7_Electronic_Energy_ev	-36534.21671
PM7_Dipole_Debye	9.16675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	388.6
PM7_COSMO_Volue_cubic_ang	444.12
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-4.7755
PM7_Electronigativity_ev	4.7755
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	2.6601423364049923
OPENEYE_Name	(2~{S})-2-(2,3-dihydrobenzofuran-5-ylsulfonyl)-6-(1-methylimidazol-2-yl)-3,4-dihydro-1~{H}-isoquinoline
SMILES	c1cc2c(cc1c3nccn3C)CCN(C2)S(=O)(=O)c4ccc5c(c4)CCO5
Canonical_SMILES	Cn1ccnc1c1ccc2c(c1)CCN(C2)S(=O)(=O)c1ccc2c(c1)CCO2
InChI	1/C21H21N3O3S/c1-23-10-8-22-21(23)17-2-3-18-14-24(9-6-15(18)12-17)28(25,26)19-4-5-20-16(13-19)7-11-27-20/h2-5,8,10,12-13H,6-7,9,11,14H2,1H3
InChI_3D	1S/C21H21N3O3S/c1-23-10-8-22-21(23)17-2-3-18-14-24(9-6-15(18)12-17)28(25,26)19-4-5-20-16(13-19)7-11-27-20/h2-5,8,10,12-13H,6-7,9,11,14H2,1H3
AuxInfo	1/0/N:21,1,2,4,3,16,17,7,19,8,20,5,6,18,11,12,9,10,14,13,15,22,23,24,25,26,27,28/E:(25,26)/CRV:28.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d7;s1d5;s2;s5d10;s6;s3d12;s4d6;s9;s11;s12;s10;s16;s17;;s7d15;s8s15s21;s18s19;;;s13s20;s14s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:0,1.0089,0;.8707,1.5185,0;6.1004,3.5,0;5.229,2.9979,0;.8707,-.4993,0;6.0868,1.4885,0;-1.9484,-1.7084,0;-2.4486,-.8424,0;;1.7414,1.0089,0;1.7371,0,0;6.9581,1.9792,0;6.9649,2.9862,0;5.2222,1.9921,0;-.8653,-.5013,0;2.6039,-.5053,0;7.9138,1.6614,0;2.6125,1.5125,0;3.4805,-.0073,0;8.5113,2.4722,0;-1.996,.8823,0;-.9695,-1.4975,0;-1.7839,-.095,0;3.4848,1.0014,0;4.8489,.6281,0;3.8581,2.3655,0;7.9248,3.2908,0;4.3535,1.4968,0;-.4338,1.2576,0;.8707,2.0185,0;6.1038,4,0;4.7969,3.2496,0;.8712,-.9993,0;6.0831,.9885,0;-2.1511,-2.1655,0;-2.946,-.7917,0;2.923,-.8903,0;2.2806,-.8867,0;8.3451,1.4084,0;7.7073,1.206,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;8.8851,2.8042,0;8.8806,2.1351,0;-2.4846,.7762,0;-1.5074,.9884,0;-2.1021,1.3709,0;
Duplicates	CHEMBL5187886
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187886.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187886.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187886.sdf