CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111323_p0 (12318)

Formula C₂₁H₂₅N₃O₄S

MW 415.51

InChIKey DOUINBOCIFSYBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 3.6318

PSA 100.14

MR 114.278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.09687

PM7_Total_Energy_ev -4831.98243

PM7_Electronic_Energy_ev -42530.58267

PM7_Dipole_Debye 7.42606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 384.2

PM7_COSMO_Volue_cubic_ang 503.56

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.924095958634691

OPENEYE_Name ~{N}-[4-[(2~{R})-2-hydroxy-3-[methyl(2-quinolylmethyl)amino]propoxy]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)ccc(n2)CN(C)CC(COc3ccc(cc3)NS(=O)(=O)C)O

Canonical_SMILES O[C@H](CN(Cc1ccc2c(n1)cccc2)C)COc1ccc(cc1)NS(=O)(=O)C

InChI 1/C21H25N3O4S/c1-24(13-18-8-7-16-5-3-4-6-21(16)22-18)14-19(25)15-28-20-11-9-17(10-12-20)23-29(2,26)27/h3-12,19,23,25H,13-15H2,1-2H3

InChI_3D 1S/C21H25N3O4S/c1-24(13-18-8-7-16-5-3-4-6-21(16)22-18)14-19(25)15-28-20-11-9-17(10-12-20)23-29(2,26)27/h3-12,19,23,25H,13-15H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,5,4,10,6,7,8,9,18,19,20,11,13,15,21,14,12,22,23,24,27,25,26,28,29/E:(9,10)(11,12)(26,27)/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3s4;d5s11;s6d7;s8d9;s10;;;s15;;;s19s20;s12d15;s13;s16s18s19;;;s21;s14s20;s17s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s27;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;7.8561,6.4833,0;6.9967,7.9905,0;6.9829,5.9854,0;6.1235,7.4925,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;7.8586,7.4834,0;6.1122,6.4875,0;3.4848,1.0014,0;6.0855,1.4875,0;9.3894,10.3502,0;4.3535,1.4968,0;5.2275,2.9921,0;5.2382,4.9921,0;5.2328,3.9921,0;2.6125,1.5125,0;9.3788,8.3503,0;5.2222,1.9921,0;10.3841,9.3449,0;8.3841,9.3556,0;4.2328,3.9975,0;5.2435,5.9921,0;9.3841,9.3503,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;8.2882,6.2317,0;7.0001,8.4905,0;6.9817,5.4854,0;5.6925,7.7461,0;3.9121,-.2597,0;6.3378,1.9192,0;5.8332,1.0559,0;6.5172,1.2352,0;8.8894,10.3529,0;9.8894,10.3476,0;9.3921,10.8502,0;4.1058,1.9311,0;4.6012,1.0624,0;5.7275,2.9895,0;4.7275,2.9948,0;4.7382,4.9948,0;5.7382,4.9894,0;5.7328,3.9895,0;9.8104,8.098,0;3.9805,3.5658,0;

Duplicates CHEMBL111323_p0;CHEMBL322254_s0_p0;CHEMBL326216_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111323_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111323_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111323_p0.sdf

Formula	C₂₁H₂₅N₃O₄S
MW	415.51
InChIKey	DOUINBOCIFSYBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	3.6318
PSA	100.14
MR	114.278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.09687
PM7_Total_Energy_ev	-4831.98243
PM7_Electronic_Energy_ev	-42530.58267
PM7_Dipole_Debye	7.42606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	384.2
PM7_COSMO_Volue_cubic_ang	503.56
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.924095958634691
OPENEYE_Name	~{N}-[4-[(2~{R})-2-hydroxy-3-[methyl(2-quinolylmethyl)amino]propoxy]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)ccc(n2)CN(C)CC(COc3ccc(cc3)NS(=O)(=O)C)O
Canonical_SMILES	O[C@H](CN(Cc1ccc2c(n1)cccc2)C)COc1ccc(cc1)NS(=O)(=O)C
InChI	1/C21H25N3O4S/c1-24(13-18-8-7-16-5-3-4-6-21(16)22-18)14-19(25)15-28-20-11-9-17(10-12-20)23-29(2,26)27/h3-12,19,23,25H,13-15H2,1-2H3
InChI_3D	1S/C21H25N3O4S/c1-24(13-18-8-7-16-5-3-4-6-21(16)22-18)14-19(25)15-28-20-11-9-17(10-12-20)23-29(2,26)27/h3-12,19,23,25H,13-15H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,5,4,10,6,7,8,9,18,19,20,11,13,15,21,14,12,22,23,24,27,25,26,28,29/E:(9,10)(11,12)(26,27)/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;d3s4;d5s11;s6d7;s8d9;s10;;;s15;;;s19s20;s12d15;s13;s16s18s19;;;s21;s14s20;s17s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s27;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;7.8561,6.4833,0;6.9967,7.9905,0;6.9829,5.9854,0;6.1235,7.4925,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;7.8586,7.4834,0;6.1122,6.4875,0;3.4848,1.0014,0;6.0855,1.4875,0;9.3894,10.3502,0;4.3535,1.4968,0;5.2275,2.9921,0;5.2382,4.9921,0;5.2328,3.9921,0;2.6125,1.5125,0;9.3788,8.3503,0;5.2222,1.9921,0;10.3841,9.3449,0;8.3841,9.3556,0;4.2328,3.9975,0;5.2435,5.9921,0;9.3841,9.3503,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;8.2882,6.2317,0;7.0001,8.4905,0;6.9817,5.4854,0;5.6925,7.7461,0;3.9121,-.2597,0;6.3378,1.9192,0;5.8332,1.0559,0;6.5172,1.2352,0;8.8894,10.3529,0;9.8894,10.3476,0;9.3921,10.8502,0;4.1058,1.9311,0;4.6012,1.0624,0;5.7275,2.9895,0;4.7275,2.9948,0;4.7382,4.9948,0;5.7382,4.9894,0;5.7328,3.9895,0;9.8104,8.098,0;3.9805,3.5658,0;
Duplicates	CHEMBL111323_p0;CHEMBL322254_s0_p0;CHEMBL326216_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111323_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111323_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111323_p0.sdf