CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101693_s0_p0 (1820)

Formula C₁₉H₂₈N₂O₄S

MW 380.5

InChIKey QRIYMRKDVRWWCY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

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 1.39

logP 3.9002

PSA 107.04

MR 102.237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.90155

PM7_Total_Energy_ev -4442.95047

PM7_Electronic_Energy_ev -37532.99517

PM7_Dipole_Debye 7.78992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 370.01

PM7_COSMO_Volue_cubic_ang 450.85

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 8.849

PM7_Global_Hardness_ev 4.4245

PM7_Global_Softness_ev 0.22601423889705052

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -1.106125

PM7_Electrophilicity_ev 2.5988044129280143

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

SMILES c1cc(c(cc1C(CNC23CC4CC(C2)CC(C4)C3)O)NS(=O)(=O)C)O

Canonical_SMILES O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C19H28N2O4S/c1-26(24,25)21-16-7-15(2-3-17(16)22)18(23)11-20-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14,18,20-23H,4-6,8-11H2,1H3

InChI_3D 1S/C19H28N2O4S/c1-26(24,25)21-16-7-15(2-3-17(16)22)18(23)11-20-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14,18,20-23H,4-6,8-11H2,1H3/t12-,13+,14-,18-,19-/m1/s1

AuxInfo 1/0/N:17,1,2,7,8,9,3,10,11,12,18,13,14,15,4,5,6,19,16,21,20,24,25,22,23,26/E:(4,5,6)(8,9,10)(12,13,14)(24,25)/CRV:26.6/rA:54cCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7s8s10;s7s9s11;s8s9s12;s10s11s12;;;s4s18;s5;s16s18;;;s6;s19;s17s20d22d23;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s19;s20;s21;s24;s25;/rC:-.6892,6.6089,0;-1.5463,7.1339,0;-1.5955,5.1294,0;-.7181,5.6093,0;-2.4526,5.6545,0;-2.4324,6.6594,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-3.3761,3.1751,0;.9874,4.5646,0;.1346,5.0869,0;-3.3299,5.1746,0;1.8401,4.0422,0;-4.3527,4.1979,0;-2.3533,4.1518,0;-3.2851,7.1817,0;-.3877,4.2342,0;-3.353,4.1748,0;-.2495,6.8469,0;-1.5319,7.6337,0;-1.6077,4.6295,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;-2.8762,3.1636,0;-3.8759,3.1866,0;-3.3876,2.6752,0;1.2486,4.9909,0;.7262,4.1382,0;.3958,5.5133,0;-3.7571,5.4345,0;2.2795,4.2809,0;-3.2721,7.6816,0;-.149,3.7948,0;

Duplicates CHEMBL101693_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101693_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101693_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101693_s0_p0.sdf

Formula	C₁₉H₂₈N₂O₄S
MW	380.5
InChIKey	QRIYMRKDVRWWCY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
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	1.39
logP	3.9002
PSA	107.04
MR	102.237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.90155
PM7_Total_Energy_ev	-4442.95047
PM7_Electronic_Energy_ev	-37532.99517
PM7_Dipole_Debye	7.78992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	370.01
PM7_COSMO_Volue_cubic_ang	450.85
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	8.849
PM7_Global_Hardness_ev	4.4245
PM7_Global_Softness_ev	0.22601423889705052
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-1.106125
PM7_Electrophilicity_ev	2.5988044129280143
OPENEYE_Name	~{N}-[5-[(1~{S})-2-(1-adamantylamino)-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1cc(c(cc1C(CNC23CC4CC(C2)CC(C4)C3)O)NS(=O)(=O)C)O
Canonical_SMILES	O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C19H28N2O4S/c1-26(24,25)21-16-7-15(2-3-17(16)22)18(23)11-20-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14,18,20-23H,4-6,8-11H2,1H3
InChI_3D	1S/C19H28N2O4S/c1-26(24,25)21-16-7-15(2-3-17(16)22)18(23)11-20-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14,18,20-23H,4-6,8-11H2,1H3/t12-,13+,14-,18-,19-/m1/s1
AuxInfo	1/0/N:17,1,2,7,8,9,3,10,11,12,18,13,14,15,4,5,6,19,16,21,20,24,25,22,23,26/E:(4,5,6)(8,9,10)(12,13,14)(24,25)/CRV:26.6/rA:54cCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;;s7s8s10;s7s9s11;s8s9s12;s10s11s12;;;s4s18;s5;s16s18;;;s6;s19;s17s20d22d23;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s19;s20;s21;s24;s25;/rC:-.6892,6.6089,0;-1.5463,7.1339,0;-1.5955,5.1294,0;-.7181,5.6093,0;-2.4526,5.6545,0;-2.4324,6.6594,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-3.3761,3.1751,0;.9874,4.5646,0;.1346,5.0869,0;-3.3299,5.1746,0;1.8401,4.0422,0;-4.3527,4.1979,0;-2.3533,4.1518,0;-3.2851,7.1817,0;-.3877,4.2342,0;-3.353,4.1748,0;-.2495,6.8469,0;-1.5319,7.6337,0;-1.6077,4.6295,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;-2.8762,3.1636,0;-3.8759,3.1866,0;-3.3876,2.6752,0;1.2486,4.9909,0;.7262,4.1382,0;.3958,5.5133,0;-3.7571,5.4345,0;2.2795,4.2809,0;-3.2721,7.6816,0;-.149,3.7948,0;
Duplicates	CHEMBL101693_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101693_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101693_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101693_s0_p0.sdf