CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104129_s0 (4269)

Formula C₂₁H₂₂N₂O₃S

MW 382.48

InChIKey MJMVGOLMEAJMJK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.6004

PSA 78.88

MR 107.317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.9654

PM7_Total_Energy_ev -4310.41678

PM7_Electronic_Energy_ev -36623.65512

PM7_Dipole_Debye 8.21273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 362.74

PM7_COSMO_Volue_cubic_ang 458.06

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 2.618542274629567

OPENEYE_Name ~{N}-[3-[(~{R})-hydroxy(phenyl)methyl]phenyl]-~{N}-(3-pyridylmethyl)ethanesulfonamide

SMILES c1ccc(cc1)C(c2cccc(c2)N(Cc3cccnc3)S(=O)(=O)CC)O

Canonical_SMILES CCS(=O)(=O)N(c1cccc(c1)[C@@H](c1ccccc1)O)Cc1cccnc1

InChI 1/C21H22N2O3S/c1-2-27(25,26)23(16-17-8-7-13-22-15-17)20-12-6-11-19(14-20)21(24)18-9-4-3-5-10-18/h3-15,21,24H,2,16H2,1H3

InChI_3D 1S/C21H22N2O3S/c1-2-27(25,26)23(16-17-8-7-13-22-15-17)20-12-6-11-19(14-20)21(24)18-9-4-3-5-10-18/h3-15,21,24H,2,16H2,1H3/t21-/m1/s1

AuxInfo 1/0/N:18,20,1,2,3,4,5,9,6,7,8,10,12,11,13,19,16,14,15,17,21,22,23,26,24,25,27/E:(4,5)(9,10)(25,26)/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;s5;;d6s7;s8d11;s9d13;d10s11;;s16;s18;s14s15;d12s13;s17s19;;;s21;s20s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s20;s20;s21;s26;/rC:9.9815,-2.0098,0;9.9844,-1.0097,0;9.1169,-2.5123,0;4.9936,1.8742,0;-.8675,.4975,0;9.1139,-.5071,0;8.2464,-2.0097,0;5.8574,1.3705,0;;4.1223,1.3729,0;4.9876,-.1309,0;-.8675,1.5027,0;.8675,1.5027,0;8.2404,-1.0046,0;5.8589,.3704,0;.8675,.4975,0;4.1149,.3678,0;2.5937,-3.505,0;1.7328,-.0038,0;2.5952,-2.505,0;6.7249,-.1296,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;7.2249,.7365,0;2.5966,-1.505,0;10.4145,-2.2598,0;10.4178,-.7604,0;9.1176,-3.0123,0;4.995,2.3742,0;-1.3001,.2469,0;9.1154,-.0071,0;7.8141,-2.261,0;6.2908,1.6198,0;0,-.5,0;3.6904,1.6248,0;4.9884,-.6309,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0937,-3.5043,0;3.0937,-3.5057,0;2.593,-4.005,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;6.4749,-.5626,0;7.7249,.7365,0;

Duplicates CHEMBL104129_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104129_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104129_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104129_s0.sdf

Formula	C₂₁H₂₂N₂O₃S
MW	382.48
InChIKey	MJMVGOLMEAJMJK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.6004
PSA	78.88
MR	107.317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.9654
PM7_Total_Energy_ev	-4310.41678
PM7_Electronic_Energy_ev	-36623.65512
PM7_Dipole_Debye	8.21273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	362.74
PM7_COSMO_Volue_cubic_ang	458.06
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	2.618542274629567
OPENEYE_Name	~{N}-[3-[(~{R})-hydroxy(phenyl)methyl]phenyl]-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1ccc(cc1)C(c2cccc(c2)N(Cc3cccnc3)S(=O)(=O)CC)O
Canonical_SMILES	CCS(=O)(=O)N(c1cccc(c1)[C@@H](c1ccccc1)O)Cc1cccnc1
InChI	1/C21H22N2O3S/c1-2-27(25,26)23(16-17-8-7-13-22-15-17)20-12-6-11-19(14-20)21(24)18-9-4-3-5-10-18/h3-15,21,24H,2,16H2,1H3
InChI_3D	1S/C21H22N2O3S/c1-2-27(25,26)23(16-17-8-7-13-22-15-17)20-12-6-11-19(14-20)21(24)18-9-4-3-5-10-18/h3-15,21,24H,2,16H2,1H3/t21-/m1/s1
AuxInfo	1/0/N:18,20,1,2,3,4,5,9,6,7,8,10,12,11,13,19,16,14,15,17,21,22,23,26,24,25,27/E:(4,5)(9,10)(25,26)/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;s5;;d6s7;s8d11;s9d13;d10s11;;s16;s18;s14s15;d12s13;s17s19;;;s21;s20s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s20;s20;s21;s26;/rC:9.9815,-2.0098,0;9.9844,-1.0097,0;9.1169,-2.5123,0;4.9936,1.8742,0;-.8675,.4975,0;9.1139,-.5071,0;8.2464,-2.0097,0;5.8574,1.3705,0;;4.1223,1.3729,0;4.9876,-.1309,0;-.8675,1.5027,0;.8675,1.5027,0;8.2404,-1.0046,0;5.8589,.3704,0;.8675,.4975,0;4.1149,.3678,0;2.5937,-3.505,0;1.7328,-.0038,0;2.5952,-2.505,0;6.7249,-.1296,0;0,2.0104,0;2.5981,-.505,0;3.5966,-1.5065,0;1.5966,-1.5036,0;7.2249,.7365,0;2.5966,-1.505,0;10.4145,-2.2598,0;10.4178,-.7604,0;9.1176,-3.0123,0;4.995,2.3742,0;-1.3001,.2469,0;9.1154,-.0071,0;7.8141,-2.261,0;6.2908,1.6198,0;0,-.5,0;3.6904,1.6248,0;4.9884,-.6309,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0937,-3.5043,0;3.0937,-3.5057,0;2.593,-4.005,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;6.4749,-.5626,0;7.7249,.7365,0;
Duplicates	CHEMBL104129_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104129_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104129_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104129_s0.sdf