CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105603_p7 (5804)

Formula C₂₂H₂₅N₂O₄S

MW 413.51

InChIKey NCBCVQGDGGETAS-OPYFRHJCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

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 2.47

logP 3.3039

PSA 111.62

MR 115.51

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.55698

PM7_Total_Energy_ev -4763.09916

PM7_Electronic_Energy_ev -41398.01188

PM7_Dipole_Debye 10.84967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.864

PM7_LUMO_Energy_ev -3.588

PM7_COSMO_Area_square_ang 396.49

PM7_COSMO_Volue_cubic_ang 497.66

PM7_Electron_Affinity_ev 3.588

PM7_Ionization_Energy_ev 11.864

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -7.726

PM7_Electronigativity_ev 7.726

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 7.2125514741420975

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

SMILES c1ccc(cc1)C(c2ccccc2)[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(c1ccccc1)c1ccccc1

InChI 1/C22H24N2O4S/c1-29(27,28)24-19-14-18(12-13-20(19)25)21(26)15-23-22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-26H,15H2,1H3/p+1/fC22H25N2O4S/h23H/q+1

InChI_3D 1S/C22H24N2O4S/c1-29(27,28)24-19-14-18(12-13-20(19)25)21(26)15-23-22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-26H,15H2,1H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,20,14,15,16,17,18,22,21,24,23,27,28,25,26,29/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)(27,28)/F:m/E:m/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;;s14s15;s16s20;s17;s20s21;;;s18;s22;s19s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;s24;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;4.4975,2.8929,0;5.5027,2.8929,0;4.4975,4.6279,0;0,2.0104,0;0,5.5104,0;4,3.7604,0;5.5027,4.6279,0;6.0104,3.7604,0;5.3681,7.8751,0;2,3.7604,0;0,3.7604,0;3,3.7604,0;6.3732,6.146,0;1,3.7604,0;6.7352,7.5131,0;5.0061,6.508,0;7.0104,3.7604,0;3,4.7604,0;5.8707,7.0106,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;4.2469,2.4603,0;5.7514,2.4592,0;4.2469,5.0606,0;4.9358,7.6238,0;5.8004,8.1264,0;5.1168,8.3074,0;2,4.2604,0;2,3.2604,0;-.5,3.7604,0;3,3.2604,0;6.8732,6.1475,0;1,4.2604,0;7.2604,3.3274,0;2.567,5.0104,0;1,3.2604,0;

Duplicates CHEMBL105603_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105603_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105603_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105603_p7.sdf

Formula	C₂₂H₂₅N₂O₄S
MW	413.51
InChIKey	NCBCVQGDGGETAS-OPYFRHJCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
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	2.47
logP	3.3039
PSA	111.62
MR	115.51
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.55698
PM7_Total_Energy_ev	-4763.09916
PM7_Electronic_Energy_ev	-41398.01188
PM7_Dipole_Debye	10.84967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.864
PM7_LUMO_Energy_ev	-3.588
PM7_COSMO_Area_square_ang	396.49
PM7_COSMO_Volue_cubic_ang	497.66
PM7_Electron_Affinity_ev	3.588
PM7_Ionization_Energy_ev	11.864
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-7.726
PM7_Electronigativity_ev	7.726
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	7.2125514741420975
OPENEYE_Name	benzhydryl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)[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(c1ccccc1)c1ccccc1
InChI	1/C22H24N2O4S/c1-29(27,28)24-19-14-18(12-13-20(19)25)21(26)15-23-22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-26H,15H2,1H3/p+1/fC22H25N2O4S/h23H/q+1
InChI_3D	1S/C22H24N2O4S/c1-29(27,28)24-19-14-18(12-13-20(19)25)21(26)15-23-22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21-26H,15H2,1H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,20,14,15,16,17,18,22,21,24,23,27,28,25,26,29/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)(27,28)/F:m/E:m/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s13;s12d17;;;s14s15;s16s20;s17;s20s21;;;s18;s22;s19s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s22;s23;s24;s27;s28;s24;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;4.4975,2.8929,0;5.5027,2.8929,0;4.4975,4.6279,0;0,2.0104,0;0,5.5104,0;4,3.7604,0;5.5027,4.6279,0;6.0104,3.7604,0;5.3681,7.8751,0;2,3.7604,0;0,3.7604,0;3,3.7604,0;6.3732,6.146,0;1,3.7604,0;6.7352,7.5131,0;5.0061,6.508,0;7.0104,3.7604,0;3,4.7604,0;5.8707,7.0106,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;4.2469,2.4603,0;5.7514,2.4592,0;4.2469,5.0606,0;4.9358,7.6238,0;5.8004,8.1264,0;5.1168,8.3074,0;2,4.2604,0;2,3.2604,0;-.5,3.7604,0;3,3.2604,0;6.8732,6.1475,0;1,4.2604,0;7.2604,3.3274,0;2.567,5.0104,0;1,3.2604,0;
Duplicates	CHEMBL105603_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105603_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105603_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105603_p7.sdf