CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104180_p0 (4324)

Formula C₂₁H₂₃N₃O₃S

MW 397.49

InChIKey BCWLXOBLHXTWME-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 4.2928

PSA 99.7

MR 109.188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.77451

PM7_Total_Energy_ev -4510.16609

PM7_Electronic_Energy_ev -35621.40431

PM7_Dipole_Debye 4.80068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 407.5

PM7_COSMO_Volue_cubic_ang 475.73

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 2.804994298912408

OPENEYE_Name ~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]benzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)CCNCC(c3cccnc3)O

Canonical_SMILES O[C@H](c1cccnc1)CNCCc1ccc(cc1)NS(=O)(=O)c1ccccc1

InChI 1/C21H23N3O3S/c25-21(18-5-4-13-22-15-18)16-23-14-12-17-8-10-19(11-9-17)24-28(26,27)20-6-2-1-3-7-20/h1-11,13,15,21,23-25H,12,14,16H2

InChI_3D 1S/C21H23N3O3S/c25-21(18-5-4-13-22-15-18)16-23-14-12-17-8-10-19(11-9-17)24-28(26,27)20-6-2-1-3-7-20/h1-11,13,15,21,23-25H,12,14,16H2/t21-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,10,11,6,7,8,9,18,12,19,13,20,14,15,16,17,21,22,24,23,27,25,26,28/E:(2,3)(6,7)(8,9)(10,11)(26,27)/CRV:28.6/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s7;s2;d3;s4;;s6d7;s5d13;s8d9;d10s11;s14;s18;;s15s20;d12s13;s16;s19s20;;;s21;s17s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s19;s19;s20;s20;s21;s23;s24;s27;/rC:6.9238,-9.7769,0;6.0585,-10.2782,0;6.9281,-8.7769,0;-.8675,.4975,0;;4.3258,-4.505,0;2.5908,-4.5025,0;4.3244,-5.5102,0;2.5894,-5.5077,0;5.1887,-9.7743,0;6.0583,-8.273,0;-.8675,1.5027,0;.8675,1.5027,0;3.459,-4.0063,0;.8675,.4975,0;3.4561,-6.0167,0;5.1842,-8.7692,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;3.4536,-7.7667,0;3.4634,-1.0063,0;3.8176,-9.1332,0;4.8201,-7.4026,0;2.2341,.8615,0;4.3189,-8.2679,0;7.3564,-10.0275,0;6.0585,-10.7782,0;7.3619,-8.5281,0;-1.3001,.2469,0;0,-.5,0;4.7588,-4.255,0;2.1585,-4.2513,0;4.7578,-5.7596,0;2.1553,-5.7558,0;4.756,-10.025,0;6.0605,-7.773,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9605,-3.0055,0;3.9605,-3.007,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.0202,-8.016,0;3.8968,-.7569,0;2.7341,.8608,0;

Duplicates CHEMBL104180_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104180_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104180_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104180_p0.sdf

Formula	C₂₁H₂₃N₃O₃S
MW	397.49
InChIKey	BCWLXOBLHXTWME-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	4.2928
PSA	99.7
MR	109.188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.77451
PM7_Total_Energy_ev	-4510.16609
PM7_Electronic_Energy_ev	-35621.40431
PM7_Dipole_Debye	4.80068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	407.5
PM7_COSMO_Volue_cubic_ang	475.73
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	2.804994298912408
OPENEYE_Name	~{N}-[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)CCNCC(c3cccnc3)O
Canonical_SMILES	O[C@H](c1cccnc1)CNCCc1ccc(cc1)NS(=O)(=O)c1ccccc1
InChI	1/C21H23N3O3S/c25-21(18-5-4-13-22-15-18)16-23-14-12-17-8-10-19(11-9-17)24-28(26,27)20-6-2-1-3-7-20/h1-11,13,15,21,23-25H,12,14,16H2
InChI_3D	1S/C21H23N3O3S/c25-21(18-5-4-13-22-15-18)16-23-14-12-17-8-10-19(11-9-17)24-28(26,27)20-6-2-1-3-7-20/h1-11,13,15,21,23-25H,12,14,16H2/t21-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,10,11,6,7,8,9,18,12,19,13,20,14,15,16,17,21,22,24,23,27,25,26,28/E:(2,3)(6,7)(8,9)(10,11)(26,27)/CRV:28.6/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s7;s2;d3;s4;;s6d7;s5d13;s8d9;d10s11;s14;s18;;s15s20;d12s13;s16;s19s20;;;s21;s17s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s19;s19;s20;s20;s21;s23;s24;s27;/rC:6.9238,-9.7769,0;6.0585,-10.2782,0;6.9281,-8.7769,0;-.8675,.4975,0;;4.3258,-4.505,0;2.5908,-4.5025,0;4.3244,-5.5102,0;2.5894,-5.5077,0;5.1887,-9.7743,0;6.0583,-8.273,0;-.8675,1.5027,0;.8675,1.5027,0;3.459,-4.0063,0;.8675,.4975,0;3.4561,-6.0167,0;5.1842,-8.7692,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;3.4536,-7.7667,0;3.4634,-1.0063,0;3.8176,-9.1332,0;4.8201,-7.4026,0;2.2341,.8615,0;4.3189,-8.2679,0;7.3564,-10.0275,0;6.0585,-10.7782,0;7.3619,-8.5281,0;-1.3001,.2469,0;0,-.5,0;4.7588,-4.255,0;2.1585,-4.2513,0;4.7578,-5.7596,0;2.1553,-5.7558,0;4.756,-10.025,0;6.0605,-7.773,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9605,-3.0055,0;3.9605,-3.007,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.0202,-8.016,0;3.8968,-.7569,0;2.7341,.8608,0;
Duplicates	CHEMBL104180_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104180_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104180_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104180_p0.sdf