CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101322_p0 (1403)

Formula C₂₁H₂₅N₃O₄S

MW 415.51

InChIKey XKYLWRMBNQDHDM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 3.5873

PSA 96.98

MR 115.143

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.53934

PM7_Total_Energy_ev -4833.0509

PM7_Electronic_Energy_ev -40013.65956

PM7_Dipole_Debye 9.70969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 413.12

PM7_COSMO_Volue_cubic_ang 482.23

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 3.049236002725133

OPENEYE_Name ~{N}-[4-oxo-1'-[2-(2-pyridyl)ethyl]spiro[chromane-2,4'-piperidine]-6-yl]methanesulfonamide

SMILES c1ccnc(c1)CCN2CCC3(CC(=O)c4cc(ccc4O3)NS(=O)(=O)C)CC2

Canonical_SMILES O=C1CC2(CCN(CC2)CCc2ccccn2)Oc2c1cc(cc2)NS(=O)(=O)C

InChI 1/C21H25N3O4S/c1-29(26,27)23-17-5-6-20-18(14-17)19(25)15-21(28-20)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16/h2-6,10,14,23H,7-9,11-13,15H2,1H3

InChI_3D 1S/C21H25N3O4S/c1-29(26,27)23-17-5-6-20-18(14-17)19(25)15-21(28-20)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16/h2-6,10,14,23H,7-9,11-13,15H2,1H3

AuxInfo 1/0/N:19,1,2,5,3,4,20,14,15,7,21,16,17,6,13,11,9,8,12,10,18,22,24,23,25,26,27,28,29/E:(8,9)(12,13)(26,27)/CRV:29.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d6;s4d8;d5;s8;s12;;;s14;s15;s13s14s15;;s11;s20;d7s11;s16s17s21;s9;d12;;;s10s18;s19s24d26d27;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s24;/rC:;-.8675,.4975,0;6.9459,6.9848,0;6.0784,6.4873,0;.8675,.4975,0;7.8075,5.4822,0;-.8675,1.5027,0;6.94,4.9848,0;7.8104,6.4822,0;6.0754,5.4874,0;.8675,1.5027,0;6.937,3.9848,0;6.0695,3.4874,0;4.3404,4.4925,0;5.202,2.9899,0;3.4729,3.995,0;4.3345,2.4925,0;5.205,3.9899,0;9.3344,9.3528,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.47,2.995,0;9.3285,7.3528,0;7.8016,3.4822,0;10.3315,8.3498,0;8.3315,8.3557,0;5.2079,4.9899,0;9.3315,8.3528,0;0,-.5,0;-1.3001,.2469,0;6.9474,7.4848,0;5.6461,6.7386,0;1.3001,.2469,0;8.2397,5.231,0;-1.3012,1.7514,0;6.3898,3.1034,0;5.747,3.1053,0;4.0202,4.8764,0;4.663,4.8745,0;5.6947,3.0753,0;5.3717,2.5196,0;2.9803,3.9097,0;3.3033,4.4654,0;4.6548,2.1085,0;4.012,2.1104,0;8.8344,9.3542,0;9.8344,9.3513,0;9.3359,9.8527,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;9.7608,7.1015,0;

Duplicates CHEMBL101322_p0;CHEMBL1204312_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101322_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101322_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101322_p0.sdf

Formula	C₂₁H₂₅N₃O₄S
MW	415.51
InChIKey	XKYLWRMBNQDHDM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	3.5873
PSA	96.98
MR	115.143
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.53934
PM7_Total_Energy_ev	-4833.0509
PM7_Electronic_Energy_ev	-40013.65956
PM7_Dipole_Debye	9.70969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	413.12
PM7_COSMO_Volue_cubic_ang	482.23
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	3.049236002725133
OPENEYE_Name	~{N}-[4-oxo-1'-[2-(2-pyridyl)ethyl]spiro[chromane-2,4'-piperidine]-6-yl]methanesulfonamide
SMILES	c1ccnc(c1)CCN2CCC3(CC(=O)c4cc(ccc4O3)NS(=O)(=O)C)CC2
Canonical_SMILES	O=C1CC2(CCN(CC2)CCc2ccccn2)Oc2c1cc(cc2)NS(=O)(=O)C
InChI	1/C21H25N3O4S/c1-29(26,27)23-17-5-6-20-18(14-17)19(25)15-21(28-20)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16/h2-6,10,14,23H,7-9,11-13,15H2,1H3
InChI_3D	1S/C21H25N3O4S/c1-29(26,27)23-17-5-6-20-18(14-17)19(25)15-21(28-20)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16/h2-6,10,14,23H,7-9,11-13,15H2,1H3
AuxInfo	1/0/N:19,1,2,5,3,4,20,14,15,7,21,16,17,6,13,11,9,8,12,10,18,22,24,23,25,26,27,28,29/E:(8,9)(12,13)(26,27)/CRV:29.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d6;s4d8;d5;s8;s12;;;s14;s15;s13s14s15;;s11;s20;d7s11;s16s17s21;s9;d12;;;s10s18;s19s24d26d27;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s24;/rC:;-.8675,.4975,0;6.9459,6.9848,0;6.0784,6.4873,0;.8675,.4975,0;7.8075,5.4822,0;-.8675,1.5027,0;6.94,4.9848,0;7.8104,6.4822,0;6.0754,5.4874,0;.8675,1.5027,0;6.937,3.9848,0;6.0695,3.4874,0;4.3404,4.4925,0;5.202,2.9899,0;3.4729,3.995,0;4.3345,2.4925,0;5.205,3.9899,0;9.3344,9.3528,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.47,2.995,0;9.3285,7.3528,0;7.8016,3.4822,0;10.3315,8.3498,0;8.3315,8.3557,0;5.2079,4.9899,0;9.3315,8.3528,0;0,-.5,0;-1.3001,.2469,0;6.9474,7.4848,0;5.6461,6.7386,0;1.3001,.2469,0;8.2397,5.231,0;-1.3012,1.7514,0;6.3898,3.1034,0;5.747,3.1053,0;4.0202,4.8764,0;4.663,4.8745,0;5.6947,3.0753,0;5.3717,2.5196,0;2.9803,3.9097,0;3.3033,4.4654,0;4.6548,2.1085,0;4.012,2.1104,0;8.8344,9.3542,0;9.8344,9.3513,0;9.3359,9.8527,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;9.7608,7.1015,0;
Duplicates	CHEMBL101322_p0;CHEMBL1204312_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101322_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101322_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101322_p0.sdf