CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104217_p7 (4365)

Formula C₂₄H₂₆N₃O₄S

MW 452.55

InChIKey HFITYLFCKGJHCX-RWIWHNMXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 3.36998

PSA 135.41

MR 125.032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.30508

PM7_Total_Energy_ev -5207.71597

PM7_Electronic_Energy_ev -48187.13877

PM7_Dipole_Debye 12.75243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.023

PM7_LUMO_Energy_ev -4.006

PM7_COSMO_Area_square_ang 413.23

PM7_COSMO_Volue_cubic_ang 546.82

PM7_Electron_Affinity_ev 4.006

PM7_Ionization_Energy_ev 12.023

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -8.0145

PM7_Electronigativity_ev 8.0145

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 8.012000779593365

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

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

Canonical_SMILES N#Cc1ccc(cc1)[C@@H](Cc1ccccc1)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C24H25N3O4S/c1-32(30,31)27-22-14-20(11-12-23(22)28)24(29)16-26-21(13-17-5-3-2-4-6-17)19-9-7-18(15-25)8-10-19/h2-12,14,21,24,26-29H,13,16H2,1H3/p+1/fC24H26N3O4S/h26H/q+1

InChI_3D 1S/C24H25N3O4S/c1-32(30,31)27-22-14-20(11-12-23(22)28)24(29)16-26-21(13-17-5-3-2-4-6-17)19-9-7-18(15-25)8-10-19/h2-12,14,21,24,26-29H,13,16H2,1H3/p+1/t21-,24+/m1/s1

AuxInfo 1/1/N:20,2,3,4,7,8,5,6,9,10,11,12,21,13,1,22,15,14,16,17,23,18,19,24,25,27,26,30,31,28,29,32/E:(3,4)(5,6)(7,8)(9,10)(30,31)/F:m/E:m/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;d11;;s1s5d6;d7s8;s9d10;s11d13;s13;s12d18;;s15;;s16s21;s17s22;t1;s18;s22s23;;;s19;s24;s20s26d28d29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s30;s31;s27;/rC:4.7604,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;3.2629,3.1429,0;3.2629,4.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,3.1429,0;2.2577,4.8779,0;-.8675,8.5079,0;-.8675,9.5131,0;.8675,8.5079,0;3.7604,4.0104,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;0,10.0208,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;5.7604,4.0104,0;2.3856,10.3836,0;0,5.0104,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.7103,0;3.5135,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.7092,0;2.009,5.3116,0;-1.3002,8.2573,0;-1.3013,9.7618,0;1.3001,8.2573,0;1.8915,12.3851,0;2.8915,12.3821,0;2.393,12.8836,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;-.5,7.0104,0;2.8179,10.1323,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;-.5,5.0104,0;

Duplicates CHEMBL104217_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104217_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104217_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104217_p7.sdf

Formula	C₂₄H₂₆N₃O₄S
MW	452.55
InChIKey	HFITYLFCKGJHCX-RWIWHNMXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	3.36998
PSA	135.41
MR	125.032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.30508
PM7_Total_Energy_ev	-5207.71597
PM7_Electronic_Energy_ev	-48187.13877
PM7_Dipole_Debye	12.75243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.023
PM7_LUMO_Energy_ev	-4.006
PM7_COSMO_Area_square_ang	413.23
PM7_COSMO_Volue_cubic_ang	546.82
PM7_Electron_Affinity_ev	4.006
PM7_Ionization_Energy_ev	12.023
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-8.0145
PM7_Electronigativity_ev	8.0145
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	8.012000779593365
OPENEYE_Name	[(1~{R})-1-(4-cyanophenyl)-2-phenyl-ethyl]-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	C(#N)c1ccc(cc1)C(Cc2ccccc2)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	N#Cc1ccc(cc1)[C@@H](Cc1ccccc1)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C24H25N3O4S/c1-32(30,31)27-22-14-20(11-12-23(22)28)24(29)16-26-21(13-17-5-3-2-4-6-17)19-9-7-18(15-25)8-10-19/h2-12,14,21,24,26-29H,13,16H2,1H3/p+1/fC24H26N3O4S/h26H/q+1
InChI_3D	1S/C24H25N3O4S/c1-32(30,31)27-22-14-20(11-12-23(22)28)24(29)16-26-21(13-17-5-3-2-4-6-17)19-9-7-18(15-25)8-10-19/h2-12,14,21,24,26-29H,13,16H2,1H3/p+1/t21-,24+/m1/s1
AuxInfo	1/1/N:20,2,3,4,7,8,5,6,9,10,11,12,21,13,1,22,15,14,16,17,23,18,19,24,25,27,26,30,31,28,29,32/E:(3,4)(5,6)(7,8)(9,10)(30,31)/F:m/E:m/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;d11;;s1s5d6;d7s8;s9d10;s11d13;s13;s12d18;;s15;;s16s21;s17s22;t1;s18;s22s23;;;s19;s24;s20s26d28d29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s30;s31;s27;/rC:4.7604,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;3.2629,3.1429,0;3.2629,4.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,3.1429,0;2.2577,4.8779,0;-.8675,8.5079,0;-.8675,9.5131,0;.8675,8.5079,0;3.7604,4.0104,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;0,10.0208,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;5.7604,4.0104,0;2.3856,10.3836,0;0,5.0104,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.7103,0;3.5135,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.7092,0;2.009,5.3116,0;-1.3002,8.2573,0;-1.3013,9.7618,0;1.3001,8.2573,0;1.8915,12.3851,0;2.8915,12.3821,0;2.393,12.8836,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;-.5,7.0104,0;2.8179,10.1323,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;-.5,5.0104,0;
Duplicates	CHEMBL104217_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104217_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104217_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104217_p7.sdf