CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103147_s0_p7 (3255)

Formula C₂₅H₃₁N₂O₆S

MW 487.59

InChIKey NVONZDIGDZLDEV-QQIDCSQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.5155

PSA 130.08

MR 133.301

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.69707

PM7_Total_Energy_ev -5803.19266

PM7_Electronic_Energy_ev -56912.13806

PM7_Dipole_Debye 10.07594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.465

PM7_LUMO_Energy_ev -3.306

PM7_COSMO_Area_square_ang 437.46

PM7_COSMO_Volue_cubic_ang 589.52

PM7_Electron_Affinity_ev 3.306

PM7_Ionization_Energy_ev 11.465

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -7.3855

PM7_Electronigativity_ev 7.3855

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 6.68533034072803

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

SMILES c1ccc(cc1)CC(c2ccc(cc2OC)OC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES COc1ccc(c(c1)OC)[C@@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C25H30N2O6S/c1-32-19-10-11-20(25(15-19)33-2)21(13-17-7-5-4-6-8-17)26-16-24(29)18-9-12-23(28)22(14-18)27-34(3,30)31/h4-12,14-15,21,24,26-29H,13,16H2,1-3H3/p+1/fC25H31N2O6S/h26H/q+1

InChI_3D 1S/C25H30N2O6S/c1-32-19-10-11-20(25(15-19)33-2)21(13-17-7-5-4-6-8-17)26-16-24(29)18-9-12-23(28)22(14-18)27-34(3,30)31/h4-12,14-15,21,24,26-29H,13,16H2,1-3H3/p+1/t21-,24-/m1/s1

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,9,7,8,22,10,11,23,12,13,16,14,24,15,17,25,18,27,26,30,31,28,29,32,33,34/E:(5,6)(7,8)(30,31)/F:m/E:m/CRV:34.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;;d4s5;s6d10;s7;s10;s9d11;s8d15;s11d14;;;;s12;;s14s22;s13s23;s15;s23s24;;;s17;s25;s16s19;s18s20;s21s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s30;s31;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.4975,2.8929,0;1.872,6.0104,0;6.5027,2.8929,0;1.8721,7.0105,0;5.4975,4.6279,0;.1369,7.0155,0;0,2.0104,0;5,3.7604,0;1,5.5104,0;6.5027,4.6279,0;1.0089,7.5155,0;7.0104,3.7604,0;.128,6.0104,0;.1495,9.0193,0;-1.604,6.0155,0;9.3732,6.1519,0;0,3.7604,0;3,3.7604,0;1,3.7604,0;4,3.7604,0;7.3732,6.146,0;2,3.7604,0;8.3703,7.149,0;8.3762,5.149,0;8.0104,3.7604,0;4,4.7604,0;1.0133,8.5155,0;-.7395,5.513,0;8.3732,6.149,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2469,2.4603,0;2.3046,5.7598,0;6.7514,2.4592,0;2.3058,7.2592,0;5.2469,5.0606,0;-.2946,7.2681,0;-.1024,8.5874,0;.4014,9.4512,0;-.2824,9.2712,0;-1.3527,6.4478,0;-1.8553,5.5832,0;-2.0363,6.2668,0;9.3747,5.6519,0;9.3717,6.6519,0;9.8732,6.1534,0;0,4.2604,0;-.5,3.7604,0;3,3.2604,0;3,4.2604,0;1,3.2604,0;4,3.2604,0;7.1219,6.5783,0;2,4.2604,0;8.2604,3.3274,0;3.567,5.0104,0;2,3.2604,0;

Duplicates CHEMBL103147_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103147_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103147_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103147_s0_p7.sdf

Formula	C₂₅H₃₁N₂O₆S
MW	487.59
InChIKey	NVONZDIGDZLDEV-QQIDCSQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.5155
PSA	130.08
MR	133.301
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.69707
PM7_Total_Energy_ev	-5803.19266
PM7_Electronic_Energy_ev	-56912.13806
PM7_Dipole_Debye	10.07594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.465
PM7_LUMO_Energy_ev	-3.306
PM7_COSMO_Area_square_ang	437.46
PM7_COSMO_Volue_cubic_ang	589.52
PM7_Electron_Affinity_ev	3.306
PM7_Ionization_Energy_ev	11.465
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-7.3855
PM7_Electronigativity_ev	7.3855
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	6.68533034072803
OPENEYE_Name	[(1~{R})-1-(2,4-dimethoxyphenyl)-2-phenyl-ethyl]-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccc(cc2OC)OC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	COc1ccc(c(c1)OC)[C@@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C25H30N2O6S/c1-32-19-10-11-20(25(15-19)33-2)21(13-17-7-5-4-6-8-17)26-16-24(29)18-9-12-23(28)22(14-18)27-34(3,30)31/h4-12,14-15,21,24,26-29H,13,16H2,1-3H3/p+1/fC25H31N2O6S/h26H/q+1
InChI_3D	1S/C25H30N2O6S/c1-32-19-10-11-20(25(15-19)33-2)21(13-17-7-5-4-6-8-17)26-16-24(29)18-9-12-23(28)22(14-18)27-34(3,30)31/h4-12,14-15,21,24,26-29H,13,16H2,1-3H3/p+1/t21-,24-/m1/s1
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,9,7,8,22,10,11,23,12,13,16,14,24,15,17,25,18,27,26,30,31,28,29,32,33,34/E:(5,6)(7,8)(30,31)/F:m/E:m/CRV:34.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;;d4s5;s6d10;s7;s10;s9d11;s8d15;s11d14;;;;s12;;s14s22;s13s23;s15;s23s24;;;s17;s25;s16s19;s18s20;s21s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s30;s31;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.4975,2.8929,0;1.872,6.0104,0;6.5027,2.8929,0;1.8721,7.0105,0;5.4975,4.6279,0;.1369,7.0155,0;0,2.0104,0;5,3.7604,0;1,5.5104,0;6.5027,4.6279,0;1.0089,7.5155,0;7.0104,3.7604,0;.128,6.0104,0;.1495,9.0193,0;-1.604,6.0155,0;9.3732,6.1519,0;0,3.7604,0;3,3.7604,0;1,3.7604,0;4,3.7604,0;7.3732,6.146,0;2,3.7604,0;8.3703,7.149,0;8.3762,5.149,0;8.0104,3.7604,0;4,4.7604,0;1.0133,8.5155,0;-.7395,5.513,0;8.3732,6.149,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2469,2.4603,0;2.3046,5.7598,0;6.7514,2.4592,0;2.3058,7.2592,0;5.2469,5.0606,0;-.2946,7.2681,0;-.1024,8.5874,0;.4014,9.4512,0;-.2824,9.2712,0;-1.3527,6.4478,0;-1.8553,5.5832,0;-2.0363,6.2668,0;9.3747,5.6519,0;9.3717,6.6519,0;9.8732,6.1534,0;0,4.2604,0;-.5,3.7604,0;3,3.2604,0;3,4.2604,0;1,3.2604,0;4,3.2604,0;7.1219,6.5783,0;2,4.2604,0;8.2604,3.3274,0;3.567,5.0104,0;2,3.2604,0;
Duplicates	CHEMBL103147_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103147_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103147_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103147_s0_p7.sdf