CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104180_p7 (4325)

Formula C₂₁H₂₄N₃O₃S

MW 398.5

InChIKey BCWLXOBLHXTWME-XUKSJOTPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.8757

PSA 104.28

MR 110.446

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.70605

PM7_Total_Energy_ev -4517.30591

PM7_Electronic_Energy_ev -35936.9196

PM7_Dipole_Debye 18.4679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.643

PM7_LUMO_Energy_ev -3.916

PM7_COSMO_Area_square_ang 410.82

PM7_COSMO_Volue_cubic_ang 477.76

PM7_Electron_Affinity_ev 3.916

PM7_Ionization_Energy_ev 11.643

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -7.7795

PM7_Electronigativity_ev 7.7795

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 7.832356703766015

OPENEYE_Name 2-[4-(benzenesulfonamido)phenyl]ethyl-[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]ammonium

SMILES c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)CC[NH2+]CC(c3cccnc3)O

Canonical_SMILES O[C@H](c1cccnc1)C[NH2+]CCc1ccc(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/p+1/fC21H24N3O3S/h23H/q+1

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/p+1/t21-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:28.6/rA:52cCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:12.7892,-2.3948,0;12.7906,-3.3948,0;11.9253,-1.891,0;-.8675,.4975,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;11.9194,-3.8962,0;11.0541,-2.3924,0;-.8675,1.5027,0;.8675,1.5027,0;6.0593,-2.51,0;.8675,.4975,0;7.7989,-3.5178,0;11.0467,-3.3975,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;9.3132,-4.395,0;3.4634,-1.0063,0;10.6787,-4.763,0;9.6812,-3.0295,0;2.2341,.8615,0;10.1799,-3.8962,0;13.2226,-2.1454,0;13.2236,-3.6448,0;11.9268,-1.391,0;-1.3001,.2469,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;11.9201,-4.3962,0;10.6221,-2.1404,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;9.3124,-4.895,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;

Duplicates CHEMBL104180_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104180_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104180_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104180_p7.sdf

Formula	C₂₁H₂₄N₃O₃S
MW	398.5
InChIKey	BCWLXOBLHXTWME-XUKSJOTPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.8757
PSA	104.28
MR	110.446
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.70605
PM7_Total_Energy_ev	-4517.30591
PM7_Electronic_Energy_ev	-35936.9196
PM7_Dipole_Debye	18.4679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.643
PM7_LUMO_Energy_ev	-3.916
PM7_COSMO_Area_square_ang	410.82
PM7_COSMO_Volue_cubic_ang	477.76
PM7_Electron_Affinity_ev	3.916
PM7_Ionization_Energy_ev	11.643
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-7.7795
PM7_Electronigativity_ev	7.7795
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	7.832356703766015
OPENEYE_Name	2-[4-(benzenesulfonamido)phenyl]ethyl-[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]ammonium
SMILES	c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)CC[NH2+]CC(c3cccnc3)O
Canonical_SMILES	O[C@H](c1cccnc1)C[NH2+]CCc1ccc(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/p+1/fC21H24N3O3S/h23H/q+1
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/p+1/t21-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:28.6/rA:52cCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:12.7892,-2.3948,0;12.7906,-3.3948,0;11.9253,-1.891,0;-.8675,.4975,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;7.7944,-2.5126,0;6.9247,-4.0139,0;11.9194,-3.8962,0;11.0541,-2.3924,0;-.8675,1.5027,0;.8675,1.5027,0;6.0593,-2.51,0;.8675,.4975,0;7.7989,-3.5178,0;11.0467,-3.3975,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;9.3132,-4.395,0;3.4634,-1.0063,0;10.6787,-4.763,0;9.6812,-3.0295,0;2.2341,.8615,0;10.1799,-3.8962,0;13.2226,-2.1454,0;13.2236,-3.6448,0;11.9268,-1.391,0;-1.3001,.2469,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;8.2271,-2.262,0;6.9225,-4.5139,0;11.9201,-4.3962,0;10.6221,-2.1404,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;9.3124,-4.895,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;
Duplicates	CHEMBL104180_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104180_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104180_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104180_p7.sdf