CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102522_s0_p0 (2668)

Formula C₁₈H₂₄N₂O₅S

MW 380.46

InChIKey LYPHXRVPGKYZDR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 3.1827

PSA 116.27

MR 101.064

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.00981

PM7_Total_Energy_ev -4559.86446

PM7_Electronic_Energy_ev -37999.29645

PM7_Dipole_Debye 7.98679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 348.17

PM7_COSMO_Volue_cubic_ang 472.6

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 2.5158611240671642

OPENEYE_Name ~{N}-[2-hydroxy-5-[(1~{R})-1-hydroxy-2-[2-(4-methoxyphenyl)ethylamino]ethyl]phenyl]methanesulfonamide

SMILES c1cc(ccc1CCNCC(c2ccc(c(c2)NS(=O)(=O)C)O)O)OC

Canonical_SMILES COc1ccc(cc1)CCNC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C18H24N2O5S/c1-25-15-6-3-13(4-7-15)9-10-19-12-18(22)14-5-8-17(21)16(11-14)20-26(2,23)24/h3-8,11,18-22H,9-10,12H2,1-2H3

InChI_3D 1S/C18H24N2O5S/c1-25-15-6-3-13(4-7-15)9-10-19-12-18(22)14-5-8-17(21)16(11-14)20-26(2,23)24/h3-8,11,18-22H,9-10,12H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,15,16,7,17,8,9,11,10,12,18,20,19,23,24,21,22,25,26/E:(3,4)(6,7)(23,24)/CRV:26.6/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;s8;s15;;s9s17;s10;s16s17;;;s12;s18;s11s13;s14s19d21d22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-2.9975,-5.2127,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5001,-6.0832,0;-4.5,-4.3452,0;;-3.5,-4.3481,0;-5.0026,-5.2157,0;0,2.0104,0;-4.5052,-6.0891,0;-.866,3.5104,0;-7.0077,-6.9418,0;0,-1.75,0;-1,-1.75,0;-2.5,-2.616,0;-3,-3.4821,0;-6.0026,-5.2128,0;-2,-1.75,0;-7.3697,-5.5747,0;-5.6406,-6.5799,0;-5.3802,-7.6047,0;-3.866,-2.9821,0;0,3.0104,0;-6.5052,-6.0773,0;-1.3001,.2469,0;1.3001,.2469,0;-2.4975,-5.2119,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2488,-6.5155,0;-4.7494,-3.9118,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-6.5755,-7.1931,0;-7.44,-6.6906,0;-7.259,-7.3741,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2.933,-2.366,0;-2.067,-2.866,0;-2.567,-3.7321,0;-6.2513,-4.779,0;-2.25,-1.317,0;-5.1302,-8.0377,0;-3.866,-2.4821,0;

Duplicates CHEMBL102522_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102522_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102522_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102522_s0_p0.sdf

Formula	C₁₈H₂₄N₂O₅S
MW	380.46
InChIKey	LYPHXRVPGKYZDR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	3.1827
PSA	116.27
MR	101.064
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.00981
PM7_Total_Energy_ev	-4559.86446
PM7_Electronic_Energy_ev	-37999.29645
PM7_Dipole_Debye	7.98679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	348.17
PM7_COSMO_Volue_cubic_ang	472.6
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	2.5158611240671642
OPENEYE_Name	~{N}-[2-hydroxy-5-[(1~{R})-1-hydroxy-2-[2-(4-methoxyphenyl)ethylamino]ethyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1CCNCC(c2ccc(c(c2)NS(=O)(=O)C)O)O)OC
Canonical_SMILES	COc1ccc(cc1)CCNC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C18H24N2O5S/c1-25-15-6-3-13(4-7-15)9-10-19-12-18(22)14-5-8-17(21)16(11-14)20-26(2,23)24/h3-8,11,18-22H,9-10,12H2,1-2H3
InChI_3D	1S/C18H24N2O5S/c1-25-15-6-3-13(4-7-15)9-10-19-12-18(22)14-5-8-17(21)16(11-14)20-26(2,23)24/h3-8,11,18-22H,9-10,12H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,15,16,7,17,8,9,11,10,12,18,20,19,23,24,21,22,25,26/E:(3,4)(6,7)(23,24)/CRV:26.6/rA:50cCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;s8;s15;;s9s17;s10;s16s17;;;s12;s18;s11s13;s14s19d21d22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-2.9975,-5.2127,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5001,-6.0832,0;-4.5,-4.3452,0;;-3.5,-4.3481,0;-5.0026,-5.2157,0;0,2.0104,0;-4.5052,-6.0891,0;-.866,3.5104,0;-7.0077,-6.9418,0;0,-1.75,0;-1,-1.75,0;-2.5,-2.616,0;-3,-3.4821,0;-6.0026,-5.2128,0;-2,-1.75,0;-7.3697,-5.5747,0;-5.6406,-6.5799,0;-5.3802,-7.6047,0;-3.866,-2.9821,0;0,3.0104,0;-6.5052,-6.0773,0;-1.3001,.2469,0;1.3001,.2469,0;-2.4975,-5.2119,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2488,-6.5155,0;-4.7494,-3.9118,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-6.5755,-7.1931,0;-7.44,-6.6906,0;-7.259,-7.3741,0;0,-2.25,0;.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-2.933,-2.366,0;-2.067,-2.866,0;-2.567,-3.7321,0;-6.2513,-4.779,0;-2.25,-1.317,0;-5.1302,-8.0377,0;-3.866,-2.4821,0;
Duplicates	CHEMBL102522_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102522_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102522_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102522_s0_p0.sdf