CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103743_s0_p7 (3855)

Formula C₂₄H₂₉N₂O₄S

MW 441.56

InChIKey SAOLMWVZETVVJP-MAIBLSHINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.3683

PSA 111.62

MR 125.124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.00651

PM7_Total_Energy_ev -5063.17322

PM7_Electronic_Energy_ev -46403.91979

PM7_Dipole_Debye 6.64444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.914

PM7_LUMO_Energy_ev -3.492

PM7_COSMO_Area_square_ang 424.2

PM7_COSMO_Volue_cubic_ang 553.49

PM7_Electron_Affinity_ev 3.492

PM7_Ionization_Energy_ev 11.914

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -7.703

PM7_Electronigativity_ev 7.703

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 7.045382213251009

OPENEYE_Name (1-benzyl-2-phenyl-ethyl)-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium

SMILES c1ccc(cc1)CC(Cc2ccccc2)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+]C(Cc1ccccc1)Cc1ccccc1

InChI 1/C24H28N2O4S/c1-31(29,30)26-22-16-20(12-13-23(22)27)24(28)17-25-21(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13,16,21,24-28H,14-15,17H2,1H3/p+1/fC24H29N2O4S/h25H/q+1

InChI_3D 1S/C24H28N2O4S/c1-31(29,30)26-22-16-20(12-13-23(22)27)24(28)17-25-21(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13,16,21,24-28H,14-15,17H2,1H3/p+1/t24-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,12,20,21,13,22,14,15,16,24,17,18,23,26,25,29,30,27,28,31/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)(18,19)(29,30)/F:m/E:m/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;s14;s15;;s16s22;s20s21;s17;s22s24;;;s18;s23;s19s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s26;/rC:;0,8.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.5233,0;.8675,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.5181,0;.8675,6.5181,0;4.4975,3.1429,0;5.5027,3.1429,0;4.4975,4.8779,0;0,2.0104,0;0,6.0104,0;4,4.0104,0;5.5027,4.8779,0;6.0104,4.0104,0;4.995,7.4745,0;0,3.0104,0;0,5.0104,0;2,4.0104,0;3,4.0104,0;0,4.0104,0;6.0001,5.7454,0;1,4.0104,0;6.3621,7.1125,0;4.633,6.1074,0;7.0104,4.0104,0;3,5.0104,0;5.4976,6.6099,0;0,-.5,0;0,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.7739,0;1.3001,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,6.2694,0;1.3012,6.2694,0;4.2469,2.7103,0;5.7514,2.7092,0;4.2469,5.3106,0;4.5628,7.2232,0;5.4273,7.7258,0;4.7438,7.9068,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;2,4.5104,0;2,3.5104,0;3,3.5104,0;-.5,4.0104,0;6.5001,5.7469,0;1,4.5104,0;7.2604,3.5774,0;2.567,5.2604,0;1,3.5104,0;

Duplicates CHEMBL103743_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103743_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103743_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103743_s0_p7.sdf

Formula	C₂₄H₂₉N₂O₄S
MW	441.56
InChIKey	SAOLMWVZETVVJP-MAIBLSHINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.3683
PSA	111.62
MR	125.124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.00651
PM7_Total_Energy_ev	-5063.17322
PM7_Electronic_Energy_ev	-46403.91979
PM7_Dipole_Debye	6.64444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.914
PM7_LUMO_Energy_ev	-3.492
PM7_COSMO_Area_square_ang	424.2
PM7_COSMO_Volue_cubic_ang	553.49
PM7_Electron_Affinity_ev	3.492
PM7_Ionization_Energy_ev	11.914
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-7.703
PM7_Electronigativity_ev	7.703
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	7.045382213251009
OPENEYE_Name	(1-benzyl-2-phenyl-ethyl)-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(Cc2ccccc2)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+]C(Cc1ccccc1)Cc1ccccc1
InChI	1/C24H28N2O4S/c1-31(29,30)26-22-16-20(12-13-23(22)27)24(28)17-25-21(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13,16,21,24-28H,14-15,17H2,1H3/p+1/fC24H29N2O4S/h25H/q+1
InChI_3D	1S/C24H28N2O4S/c1-31(29,30)26-22-16-20(12-13-23(22)27)24(28)17-25-21(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13,16,21,24-28H,14-15,17H2,1H3/p+1/t24-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,12,20,21,13,22,14,15,16,24,17,18,23,26,25,29,30,27,28,31/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)(18,19)(29,30)/F:m/E:m/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;s14;s15;;s16s22;s20s21;s17;s22s24;;;s18;s23;s19s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s26;/rC:;0,8.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.5233,0;.8675,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.5181,0;.8675,6.5181,0;4.4975,3.1429,0;5.5027,3.1429,0;4.4975,4.8779,0;0,2.0104,0;0,6.0104,0;4,4.0104,0;5.5027,4.8779,0;6.0104,4.0104,0;4.995,7.4745,0;0,3.0104,0;0,5.0104,0;2,4.0104,0;3,4.0104,0;0,4.0104,0;6.0001,5.7454,0;1,4.0104,0;6.3621,7.1125,0;4.633,6.1074,0;7.0104,4.0104,0;3,5.0104,0;5.4976,6.6099,0;0,-.5,0;0,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.7739,0;1.3001,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,6.2694,0;1.3012,6.2694,0;4.2469,2.7103,0;5.7514,2.7092,0;4.2469,5.3106,0;4.5628,7.2232,0;5.4273,7.7258,0;4.7438,7.9068,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;2,4.5104,0;2,3.5104,0;3,3.5104,0;-.5,4.0104,0;6.5001,5.7469,0;1,4.5104,0;7.2604,3.5774,0;2.567,5.2604,0;1,3.5104,0;
Duplicates	CHEMBL103743_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103743_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103743_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103743_s0_p7.sdf