CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104981_p7 (5173)

Formula C₂₄H₃₀N₃O₃S

MW 440.58

InChIKey WQAWGOAEJJIYFP-VABWIBLVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

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 3.48

logP 3.9991

PSA 104.28

MR 125.026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.70262

PM7_Total_Energy_ev -4967.39489

PM7_Electronic_Energy_ev -43052.43463

PM7_Dipole_Debye 19.69943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.562

PM7_LUMO_Energy_ev -3.894

PM7_COSMO_Area_square_ang 457.96

PM7_COSMO_Volue_cubic_ang 546.58

PM7_Electron_Affinity_ev 3.894

PM7_Ionization_Energy_ev 11.562

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -7.728

PM7_Electronigativity_ev 7.728

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 7.7884694835680754

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

SMILES c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)C(C)C)O

Canonical_SMILES O[C@H](c1cccnc1)C[NH2+]CCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(C)C

InChI 1/C24H29N3O3S/c1-18(2)20-7-11-23(12-8-20)31(29,30)27-22-9-5-19(6-10-22)13-15-26-17-24(28)21-4-3-14-25-16-21/h3-12,14,16,18,24,26-28H,13,15,17H2,1-2H3/p+1/fC24H30N3O3S/h26H/q+1

InChI_3D 1S/C24H29N3O3S/c1-18(2)20-7-11-23(12-8-20)31(29,30)27-22-9-5-19(6-10-22)13-15-26-17-24(28)21-4-3-14-25-16-21/h3-12,14,16,18,24,26-28H,13,15,17H2,1-2H3/p+1/t24-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,10,20,11,21,12,22,23,13,14,15,16,17,24,25,27,26,30,28,29,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(29,30)/F:m/E:m/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s3d4;s5d6;s2d12;s7d8;s9d10;;;s13;s20;;s14s18s19;s15s22;d11s12;s16;s21s22;;;s24;s17s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s30;s27;/rC:-.8675,.4975,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;12.1417,-3.0189,0;11.2763,-1.5151,0;7.7944,-2.5126,0;6.9247,-4.0139,0;11.2704,-3.5202,0;10.4051,-2.0164,0;-.8675,1.5027,0;.8675,1.5027,0;6.0593,-2.51,0;12.1402,-2.0189,0;.8675,.4975,0;7.7989,-3.5178,0;10.3977,-3.0215,0;13.1583,-.2793,0;14.1558,-2.0128,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;13.657,-1.1461,0;1.7328,-.0038,0;0,2.0104,0;8.6642,-4.019,0;3.4634,-1.0063,0;10.0297,-4.387,0;9.0322,-2.6535,0;2.2341,.8615,0;9.5309,-3.5203,0;-1.3001,.2469,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;12.5747,-3.2689,0;11.2778,-1.0151,0;8.2271,-2.262,0;6.9225,-4.5139,0;11.2711,-4.0202,0;9.9732,-1.7645,0;-1.3012,1.7514,0;1.3012,1.7514,0;12.7249,-.5287,0;13.5917,-.0299,0;12.9089,.1541,0;14.5891,-1.7634,0;13.7224,-2.2622,0;14.4051,-2.4462,0;5.4446,-1.5761,0;4.9434,-2.4414,0;4.5793,-1.0749,0;4.0781,-1.9402,0;2.8487,-.0724,0;2.3475,-.9377,0;14.0904,-.8967,0;1.4822,-.4364,0;8.6635,-4.519,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;

Duplicates CHEMBL104981_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104981_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104981_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104981_p7.sdf

Formula	C₂₄H₃₀N₃O₃S
MW	440.58
InChIKey	WQAWGOAEJJIYFP-VABWIBLVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
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	3.48
logP	3.9991
PSA	104.28
MR	125.026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.70262
PM7_Total_Energy_ev	-4967.39489
PM7_Electronic_Energy_ev	-43052.43463
PM7_Dipole_Debye	19.69943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.562
PM7_LUMO_Energy_ev	-3.894
PM7_COSMO_Area_square_ang	457.96
PM7_COSMO_Volue_cubic_ang	546.58
PM7_Electron_Affinity_ev	3.894
PM7_Ionization_Energy_ev	11.562
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-7.728
PM7_Electronigativity_ev	7.728
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	7.7884694835680754
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-[(4-isopropylphenyl)sulfonylamino]phenyl]ethyl]ammonium
SMILES	c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)C(C)C)O
Canonical_SMILES	O[C@H](c1cccnc1)C[NH2+]CCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(C)C
InChI	1/C24H29N3O3S/c1-18(2)20-7-11-23(12-8-20)31(29,30)27-22-9-5-19(6-10-22)13-15-26-17-24(28)21-4-3-14-25-16-21/h3-12,14,16,18,24,26-28H,13,15,17H2,1-2H3/p+1/fC24H30N3O3S/h26H/q+1
InChI_3D	1S/C24H29N3O3S/c1-18(2)20-7-11-23(12-8-20)31(29,30)27-22-9-5-19(6-10-22)13-15-26-17-24(28)21-4-3-14-25-16-21/h3-12,14,16,18,24,26-28H,13,15,17H2,1-2H3/p+1/t24-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,10,20,11,21,12,22,23,13,14,15,16,17,24,25,27,26,30,28,29,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)(29,30)/F:m/E:m/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s3d4;s5d6;s2d12;s7d8;s9d10;;;s13;s20;;s14s18s19;s15s22;d11s12;s16;s21s22;;;s24;s17s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s30;s27;/rC:-.8675,.4975,0;;6.9246,-2.0088,0;6.0549,-3.5101,0;12.1417,-3.0189,0;11.2763,-1.5151,0;7.7944,-2.5126,0;6.9247,-4.0139,0;11.2704,-3.5202,0;10.4051,-2.0164,0;-.8675,1.5027,0;.8675,1.5027,0;6.0593,-2.51,0;12.1402,-2.0189,0;.8675,.4975,0;7.7989,-3.5178,0;10.3977,-3.0215,0;13.1583,-.2793,0;14.1558,-2.0128,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;13.657,-1.1461,0;1.7328,-.0038,0;0,2.0104,0;8.6642,-4.019,0;3.4634,-1.0063,0;10.0297,-4.387,0;9.0322,-2.6535,0;2.2341,.8615,0;9.5309,-3.5203,0;-1.3001,.2469,0;0,-.5,0;6.9246,-1.5088,0;5.6212,-3.7588,0;12.5747,-3.2689,0;11.2778,-1.0151,0;8.2271,-2.262,0;6.9225,-4.5139,0;11.2711,-4.0202,0;9.9732,-1.7645,0;-1.3012,1.7514,0;1.3012,1.7514,0;12.7249,-.5287,0;13.5917,-.0299,0;12.9089,.1541,0;14.5891,-1.7634,0;13.7224,-2.2622,0;14.4051,-2.4462,0;5.4446,-1.5761,0;4.9434,-2.4414,0;4.5793,-1.0749,0;4.0781,-1.9402,0;2.8487,-.0724,0;2.3475,-.9377,0;14.0904,-.8967,0;1.4822,-.4364,0;8.6635,-4.519,0;3.2128,-1.4389,0;2.7341,.8608,0;3.714,-.5736,0;
Duplicates	CHEMBL104981_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104981_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104981_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104981_p7.sdf