CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102891_s0_p7 (3001)

Formula C₂₅H₃₁N₂O₆S

MW 487.59

InChIKey PCYFGGBXPASOJI-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 2.49

logP 3.5155

PSA 130.08

MR 133.301

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.57321

PM7_Total_Energy_ev -5802.80022

PM7_Electronic_Energy_ev -55481.30914

PM7_Dipole_Debye 12.82188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.381

PM7_LUMO_Energy_ev -3.419

PM7_COSMO_Area_square_ang 451.14

PM7_COSMO_Volue_cubic_ang 597.15

PM7_Electron_Affinity_ev 3.419

PM7_Ionization_Energy_ev 11.381

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -7.4

PM7_Electronigativity_ev 7.4

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 6.877668927405175

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

SMILES c1ccc(cc1)CC(c2ccc(c(c2)OC)OC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES COc1cc(ccc1OC)[C@@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

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

InChI_3D 1S/C25H30N2O6S/c1-32-24-12-10-18(15-25(24)33-2)20(13-17-7-5-4-6-8-17)26-16-23(29)19-9-11-22(28)21(14-19)27-34(3,30)31/h4-12,14-15,20,23,26-29H,13,16H2,1-3H3/p+1/t20-,23-/m1/s1

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,7,8,9,22,10,11,23,12,14,13,24,15,16,25,17,18,27,26,30,31,28,29,32,33,34/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;s7d11;s10;s8d15;s9;s11d17;;;;s12;;s14s22;s13s23;s15;s23s24;;;s16;s25;s17s19;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;-.8675,8.5079,0;2.2513,3.1451,0;-.8675,9.5131,0;3.2513,3.1407,0;.8675,8.5079,0;2.2539,4.8802,0;0,2.0104,0;0,8.0104,0;1.75,4.0104,0;.8675,9.5131,0;0,10.0208,0;3.7552,4.0105,0;3.259,4.8847,0;5.2513,3.1379,0;4.7603,5.7485,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;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;4.7551,4.0061,0;3.7603,5.75,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,8.2573,0;2.0006,2.7124,0;-1.3013,9.7618,0;3.5,2.707,0;1.3001,8.2573,0;2.0032,5.3128,0;5.6854,3.386,0;4.8172,2.8898,0;5.4994,2.7038,0;4.7595,5.2485,0;4.761,6.2485,0;5.2603,5.7478,0;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 CHEMBL102891_s0_p7;CHEMBL106329_p7;CHEMBL317621_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102891_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102891_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102891_s0_p7.sdf

Formula	C₂₅H₃₁N₂O₆S
MW	487.59
InChIKey	PCYFGGBXPASOJI-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	2.49
logP	3.5155
PSA	130.08
MR	133.301
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.57321
PM7_Total_Energy_ev	-5802.80022
PM7_Electronic_Energy_ev	-55481.30914
PM7_Dipole_Debye	12.82188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.381
PM7_LUMO_Energy_ev	-3.419
PM7_COSMO_Area_square_ang	451.14
PM7_COSMO_Volue_cubic_ang	597.15
PM7_Electron_Affinity_ev	3.419
PM7_Ionization_Energy_ev	11.381
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-7.4
PM7_Electronigativity_ev	7.4
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	6.877668927405175
OPENEYE_Name	[(1~{R})-1-(3,4-dimethoxyphenyl)-2-phenyl-ethyl]-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccc(c(c2)OC)OC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	COc1cc(ccc1OC)[C@@H](Cc1ccccc1)[NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C25H30N2O6S/c1-32-24-12-10-18(15-25(24)33-2)20(13-17-7-5-4-6-8-17)26-16-23(29)19-9-11-22(28)21(14-19)27-34(3,30)31/h4-12,14-15,20,23,26-29H,13,16H2,1-3H3/p+1/fC25H31N2O6S/h26H/q+1
InChI_3D	1S/C25H30N2O6S/c1-32-24-12-10-18(15-25(24)33-2)20(13-17-7-5-4-6-8-17)26-16-23(29)19-9-11-22(28)21(14-19)27-34(3,30)31/h4-12,14-15,20,23,26-29H,13,16H2,1-3H3/p+1/t20-,23-/m1/s1
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,7,8,9,22,10,11,23,12,14,13,24,15,16,25,17,18,27,26,30,31,28,29,32,33,34/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;s7d11;s10;s8d15;s9;s11d17;;;;s12;;s14s22;s13s23;s15;s23s24;;;s16;s25;s17s19;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;-.8675,8.5079,0;2.2513,3.1451,0;-.8675,9.5131,0;3.2513,3.1407,0;.8675,8.5079,0;2.2539,4.8802,0;0,2.0104,0;0,8.0104,0;1.75,4.0104,0;.8675,9.5131,0;0,10.0208,0;3.7552,4.0105,0;3.259,4.8847,0;5.2513,3.1379,0;4.7603,5.7485,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;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;4.7551,4.0061,0;3.7603,5.75,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,8.2573,0;2.0006,2.7124,0;-1.3013,9.7618,0;3.5,2.707,0;1.3001,8.2573,0;2.0032,5.3128,0;5.6854,3.386,0;4.8172,2.8898,0;5.4994,2.7038,0;4.7595,5.2485,0;4.761,6.2485,0;5.2603,5.7478,0;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	CHEMBL102891_s0_p7;CHEMBL106329_p7;CHEMBL317621_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102891_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102891_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102891_s0_p7.sdf