CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105603_p0 (5803)

Formula C₂₂H₂₄N₂O₄S

MW 412.5

InChIKey NCBCVQGDGGETAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 10

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 2.47

logP 4.721

PSA 107.04

MR 114.252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.75044

PM7_Total_Energy_ev -4755.55213

PM7_Electronic_Energy_ev -39539.34715

PM7_Dipole_Debye 7.47434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 416.19

PM7_COSMO_Volue_cubic_ang 493.97

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 8.761

PM7_Global_Hardness_ev 4.3805

PM7_Global_Softness_ev 0.2282844424152494

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -1.095125

PM7_Electrophilicity_ev 2.562878923638854

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

SMILES c1ccc(cc1)C(c2ccccc2)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)CNC(c1ccccc1)c1ccccc1

InChI 1/C22H24N2O4S/c1-29(27,28)24-19-14-18(12-13-20(19)25)21(26)15-23-22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-26H,15H2,1H3

InChI_3D 1S/C22H24N2O4S/c1-29(27,28)24-19-14-18(12-13-20(19)25)21(26)15-23-22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-26H,15H2,1H3/t21-/m0/s1

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,20,14,15,16,17,18,22,21,24,23,27,28,25,26,29/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)(27,28)/CRV:29.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;;s14s15;s16s20;s17;s20s21;;;s18;s22;s19s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;/rC:;-3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,2.8929,0;-3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,2.8929,0;-2.2577,4.6279,0;1.9975,7.2231,0;2.5001,8.0936,0;3.5,6.3556,0;0,2.0104,0;-1.75,3.7604,0;2.5,6.3585,0;4.0026,7.2261,0;3.5052,8.0995,0;5.9975,5.4882,0;1.5,4.6264,0;0,3.7604,0;2,5.4925,0;5.0026,7.2232,0;1,3.7604,0;6.3676,6.8531,0;4.6326,5.8582,0;4.0052,8.9656,0;2.866,4.9925,0;5.5001,6.3557,0;0,-.5,0;-4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,2.4602,0;-3.5135,5.0605,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,2.4592,0;-2.009,5.0616,0;1.4975,7.2223,0;2.2488,8.5259,0;3.7494,5.9222,0;5.5638,5.2394,0;6.4313,5.7369,0;6.2462,5.0544,0;1.067,4.8764,0;1.933,4.3764,0;0,4.2604,0;1.567,5.7425,0;5.2539,7.6554,0;1.25,3.3274,0;3.7552,9.3986,0;2.866,4.4925,0;

Duplicates CHEMBL105603_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105603_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105603_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105603_p0.sdf

Formula	C₂₂H₂₄N₂O₄S
MW	412.5
InChIKey	NCBCVQGDGGETAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	10
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	2.47
logP	4.721
PSA	107.04
MR	114.252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.75044
PM7_Total_Energy_ev	-4755.55213
PM7_Electronic_Energy_ev	-39539.34715
PM7_Dipole_Debye	7.47434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	416.19
PM7_COSMO_Volue_cubic_ang	493.97
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	8.761
PM7_Global_Hardness_ev	4.3805
PM7_Global_Softness_ev	0.2282844424152494
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-1.095125
PM7_Electrophilicity_ev	2.562878923638854
OPENEYE_Name	~{N}-[5-[(1~{R})-2-(benzhydrylamino)-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1ccc(cc1)C(c2ccccc2)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)CNC(c1ccccc1)c1ccccc1
InChI	1/C22H24N2O4S/c1-29(27,28)24-19-14-18(12-13-20(19)25)21(26)15-23-22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-26H,15H2,1H3
InChI_3D	1S/C22H24N2O4S/c1-29(27,28)24-19-14-18(12-13-20(19)25)21(26)15-23-22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-26H,15H2,1H3/t21-/m0/s1
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,20,14,15,16,17,18,22,21,24,23,27,28,25,26,29/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)(27,28)/CRV:29.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;;s14s15;s16s20;s17;s20s21;;;s18;s22;s19s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;/rC:;-3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,2.8929,0;-3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,2.8929,0;-2.2577,4.6279,0;1.9975,7.2231,0;2.5001,8.0936,0;3.5,6.3556,0;0,2.0104,0;-1.75,3.7604,0;2.5,6.3585,0;4.0026,7.2261,0;3.5052,8.0995,0;5.9975,5.4882,0;1.5,4.6264,0;0,3.7604,0;2,5.4925,0;5.0026,7.2232,0;1,3.7604,0;6.3676,6.8531,0;4.6326,5.8582,0;4.0052,8.9656,0;2.866,4.9925,0;5.5001,6.3557,0;0,-.5,0;-4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,2.4602,0;-3.5135,5.0605,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,2.4592,0;-2.009,5.0616,0;1.4975,7.2223,0;2.2488,8.5259,0;3.7494,5.9222,0;5.5638,5.2394,0;6.4313,5.7369,0;6.2462,5.0544,0;1.067,4.8764,0;1.933,4.3764,0;0,4.2604,0;1.567,5.7425,0;5.2539,7.6554,0;1.25,3.3274,0;3.7552,9.3986,0;2.866,4.4925,0;
Duplicates	CHEMBL105603_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105603_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105603_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105603_p0.sdf