CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102291_s0_p0 (2436)

Formula C₁₄H₂₄N₂O₄S

MW 316.41

InChIKey ALPVVQDNPOPUTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 3.12

PSA 107.04

MR 84.5442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.69937

PM7_Total_Energy_ev -3774.35617

PM7_Electronic_Energy_ev -28163.96695

PM7_Dipole_Debye 7.90409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 328.89

PM7_COSMO_Volue_cubic_ang 388.38

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.852

PM7_Global_Hardness_ev 4.426

PM7_Global_Softness_ev 0.22593764121102575

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.1065

PM7_Electrophilicity_ev 2.6038862403976504

OPENEYE_Name ~{N}-[5-[(1~{S})-2-(1,1-dimethylpropylamino)-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide

SMILES c1cc(c(cc1C(CNC(C)(C)CC)O)NS(=O)(=O)C)O

Canonical_SMILES CCC(NC[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)(C)C

InChI 1/C14H24N2O4S/c1-5-14(2,3)15-9-13(18)10-6-7-12(17)11(8-10)16-21(4,19)20/h6-8,13,15-18H,5,9H2,1-4H3

InChI_3D 1S/C14H24N2O4S/c1-5-14(2,3)15-9-13(18)10-6-7-12(17)11(8-10)16-21(4,19)20/h6-8,13,15-18H,5,9H2,1-4H3/t13-/m1/s1

AuxInfo 1/0/N:7,8,9,10,11,1,2,3,12,4,5,6,13,14,16,15,19,20,17,18,21/E:(2,3)(19,20)/CRV:21.6/rA:45cCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s7;;s4s12;s8s9s11;s5;s12s14;;;s6;s13;s10s15d17d18;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s16;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-1.866,-1.7679,0;-1.7321,-4,0;-.366,-4.366,0;4.1147,1.3681,0;-1.366,-2.634,0;0,-2,0;0,-1,0;-.866,-3.5,0;2.3856,2.3732,0;0,-3,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;1,-1,0;3.2502,1.8707,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.433,-1.5179,0;-2.299,-2.0179,0;-2.116,-1.3349,0;-1.4821,-4.433,0;-1.9821,-3.567,0;-2.1651,-4.25,0;-.799,-4.616,0;.067,-4.116,0;-.116,-4.799,0;4.366,1.8004,0;3.8634,.9358,0;4.547,1.1168,0;-1.799,-2.884,0;-.933,-2.384,0;-.5,-2,0;.5,-2,0;-.5,-1,0;2.3871,2.8732,0;.433,-3.25,0;-.433,3.2604,0;1.25,-1.433,0;

Duplicates CHEMBL102291_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102291_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102291_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102291_s0_p0.sdf

Formula	C₁₄H₂₄N₂O₄S
MW	316.41
InChIKey	ALPVVQDNPOPUTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	3.12
PSA	107.04
MR	84.5442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.69937
PM7_Total_Energy_ev	-3774.35617
PM7_Electronic_Energy_ev	-28163.96695
PM7_Dipole_Debye	7.90409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	328.89
PM7_COSMO_Volue_cubic_ang	388.38
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.852
PM7_Global_Hardness_ev	4.426
PM7_Global_Softness_ev	0.22593764121102575
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.1065
PM7_Electrophilicity_ev	2.6038862403976504
OPENEYE_Name	~{N}-[5-[(1~{S})-2-(1,1-dimethylpropylamino)-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1cc(c(cc1C(CNC(C)(C)CC)O)NS(=O)(=O)C)O
Canonical_SMILES	CCC(NC[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)(C)C
InChI	1/C14H24N2O4S/c1-5-14(2,3)15-9-13(18)10-6-7-12(17)11(8-10)16-21(4,19)20/h6-8,13,15-18H,5,9H2,1-4H3
InChI_3D	1S/C14H24N2O4S/c1-5-14(2,3)15-9-13(18)10-6-7-12(17)11(8-10)16-21(4,19)20/h6-8,13,15-18H,5,9H2,1-4H3/t13-/m1/s1
AuxInfo	1/0/N:7,8,9,10,11,1,2,3,12,4,5,6,13,14,16,15,19,20,17,18,21/E:(2,3)(19,20)/CRV:21.6/rA:45cCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s7;;s4s12;s8s9s11;s5;s12s14;;;s6;s13;s10s15d17d18;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s16;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-1.866,-1.7679,0;-1.7321,-4,0;-.366,-4.366,0;4.1147,1.3681,0;-1.366,-2.634,0;0,-2,0;0,-1,0;-.866,-3.5,0;2.3856,2.3732,0;0,-3,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;1,-1,0;3.2502,1.8707,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.433,-1.5179,0;-2.299,-2.0179,0;-2.116,-1.3349,0;-1.4821,-4.433,0;-1.9821,-3.567,0;-2.1651,-4.25,0;-.799,-4.616,0;.067,-4.116,0;-.116,-4.799,0;4.366,1.8004,0;3.8634,.9358,0;4.547,1.1168,0;-1.799,-2.884,0;-.933,-2.384,0;-.5,-2,0;.5,-2,0;-.5,-1,0;2.3871,2.8732,0;.433,-3.25,0;-.433,3.2604,0;1.25,-1.433,0;
Duplicates	CHEMBL102291_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102291_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102291_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102291_s0_p0.sdf