CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105475_s0_p7 (5680)

Formula C₃₀H₃₃N₂O₅S

MW 533.66

InChIKey SBNLECBRYJGBMG-AAMQFJSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.1

logP 5.0773

PSA 120.85

MR 151.296

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.82958

PM7_Total_Energy_ev -6148.67709

PM7_Electronic_Energy_ev -61603.43491

PM7_Dipole_Debye 15.11817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.149

PM7_LUMO_Energy_ev -3.549

PM7_COSMO_Area_square_ang 503.93

PM7_COSMO_Volue_cubic_ang 654.1

PM7_Electron_Affinity_ev 3.549

PM7_Ionization_Energy_ev 11.149

PM7_Energy_Gap_ev 7.6

PM7_Global_Hardness_ev 3.8

PM7_Global_Softness_ev 0.2631578947368421

PM7_Chemical_Potential_ev -7.349

PM7_Electronigativity_ev 7.349

PM7_Back_Donation_Energy_ev -0.95

PM7_Electrophilicity_ev 7.106289605263158

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

SMILES c1ccc(cc1)CC(c2ccc(cc2)OCc3ccccc3)[NH2+]CC(c4ccc(c(c4)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+][C@@H](c1ccc(cc1)OCc1ccccc1)Cc1ccccc1

InChI 1/C30H32N2O5S/c1-38(35,36)32-28-19-25(14-17-29(28)33)30(34)20-31-27(18-22-8-4-2-5-9-22)24-12-15-26(16-13-24)37-21-23-10-6-3-7-11-23/h2-17,19,27,30-34H,18,20-21H2,1H3/p+1/fC30H33N2O5S/h31H/q+1

InChI_3D 1S/C30H32N2O5S/c1-38(35,36)32-28-19-25(14-17-29(28)33)30(34)20-31-27(18-22-8-4-2-5-9-22)24-12-15-26(16-13-24)37-21-23-10-6-3-7-11-23/h2-17,19,27,30-34H,18,20-21H2,1H3/p+1/t27-,30+/m1/s1

AuxInfo 1/1/N:25,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,26,17,28,27,18,19,20,21,23,29,22,24,30,32,31,35,36,33,34,37,38/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(35,36)/F:m/E:m/CRV:38.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d11;s12;d13;;d7s8;d9s10;s11d12;s13d17;s17;s14d15;s16d22;;s18;s19;;s20s26;s21s28;s22;s28s29;;;s24;s30;s23s27;s25s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s35;s36;s32;/rC:;6.7656,7.4835,0;-.8675,.4975,0;.8675,.4975,0;7.2681,6.6189,0;5.7656,7.4864,0;-.8675,1.5027,0;.8675,1.5027,0;6.7655,5.7484,0;5.263,6.6159,0;2.2475,4.8779,0;2.2475,3.1429,0;-.8675,8.5079,0;3.2527,4.8779,0;3.2527,3.1429,0;-.8675,9.5131,0;.8675,8.5079,0;0,2.0104,0;5.7604,5.7425,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;3.7604,4.0104,0;0,10.0208,0;2.3915,12.3836,0;0,3.0104,0;5.2604,4.8764,0;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;4.7604,4.0104,0;2.3886,11.3836,0;0,-.5,0;7.0156,7.9165,0;-1.3001,.2469,0;1.3001,.2469,0;7.7681,6.6196,0;5.5162,7.9198,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.0168,5.3161,0;4.763,6.6174,0;1.9969,5.3105,0;1.9969,2.7102,0;-1.3002,8.2573,0;3.5014,5.3116,0;3.5014,2.7092,0;-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;5.6934,4.6264,0;4.8274,5.1264,0;.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 CHEMBL105475_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105475_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105475_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105475_s0_p7.sdf

Formula	C₃₀H₃₃N₂O₅S
MW	533.66
InChIKey	SBNLECBRYJGBMG-AAMQFJSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.1
logP	5.0773
PSA	120.85
MR	151.296
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.82958
PM7_Total_Energy_ev	-6148.67709
PM7_Electronic_Energy_ev	-61603.43491
PM7_Dipole_Debye	15.11817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.149
PM7_LUMO_Energy_ev	-3.549
PM7_COSMO_Area_square_ang	503.93
PM7_COSMO_Volue_cubic_ang	654.1
PM7_Electron_Affinity_ev	3.549
PM7_Ionization_Energy_ev	11.149
PM7_Energy_Gap_ev	7.6
PM7_Global_Hardness_ev	3.8
PM7_Global_Softness_ev	0.2631578947368421
PM7_Chemical_Potential_ev	-7.349
PM7_Electronigativity_ev	7.349
PM7_Back_Donation_Energy_ev	-0.95
PM7_Electrophilicity_ev	7.106289605263158
OPENEYE_Name	[(1~{R})-1-(4-benzyloxyphenyl)-2-phenyl-ethyl]-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccc(cc2)OCc3ccccc3)[NH2+]CC(c4ccc(c(c4)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+][C@@H](c1ccc(cc1)OCc1ccccc1)Cc1ccccc1
InChI	1/C30H32N2O5S/c1-38(35,36)32-28-19-25(14-17-29(28)33)30(34)20-31-27(18-22-8-4-2-5-9-22)24-12-15-26(16-13-24)37-21-23-10-6-3-7-11-23/h2-17,19,27,30-34H,18,20-21H2,1H3/p+1/fC30H33N2O5S/h31H/q+1
InChI_3D	1S/C30H32N2O5S/c1-38(35,36)32-28-19-25(14-17-29(28)33)30(34)20-31-27(18-22-8-4-2-5-9-22)24-12-15-26(16-13-24)37-21-23-10-6-3-7-11-23/h2-17,19,27,30-34H,18,20-21H2,1H3/p+1/t27-,30+/m1/s1
AuxInfo	1/1/N:25,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,26,17,28,27,18,19,20,21,23,29,22,24,30,32,31,35,36,33,34,37,38/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(35,36)/F:m/E:m/CRV:38.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d11;s12;d13;;d7s8;d9s10;s11d12;s13d17;s17;s14d15;s16d22;;s18;s19;;s20s26;s21s28;s22;s28s29;;;s24;s30;s23s27;s25s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s35;s36;s32;/rC:;6.7656,7.4835,0;-.8675,.4975,0;.8675,.4975,0;7.2681,6.6189,0;5.7656,7.4864,0;-.8675,1.5027,0;.8675,1.5027,0;6.7655,5.7484,0;5.263,6.6159,0;2.2475,4.8779,0;2.2475,3.1429,0;-.8675,8.5079,0;3.2527,4.8779,0;3.2527,3.1429,0;-.8675,9.5131,0;.8675,8.5079,0;0,2.0104,0;5.7604,5.7425,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;3.7604,4.0104,0;0,10.0208,0;2.3915,12.3836,0;0,3.0104,0;5.2604,4.8764,0;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;4.7604,4.0104,0;2.3886,11.3836,0;0,-.5,0;7.0156,7.9165,0;-1.3001,.2469,0;1.3001,.2469,0;7.7681,6.6196,0;5.5162,7.9198,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.0168,5.3161,0;4.763,6.6174,0;1.9969,5.3105,0;1.9969,2.7102,0;-1.3002,8.2573,0;3.5014,5.3116,0;3.5014,2.7092,0;-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;5.6934,4.6264,0;4.8274,5.1264,0;.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	CHEMBL105475_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105475_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105475_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105475_s0_p7.sdf