CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102701_s0_p0 (2827)

Formula C₂₉H₃₀N₂O₅S

MW 518.63

InChIKey GRXKGMFBAMEGTB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.04

logP 6.7077

PSA 116.27

MR 145.575

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.09827

PM7_Total_Energy_ev -5991.27687

PM7_Electronic_Energy_ev -59442.96116

PM7_Dipole_Debye 7.16448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 469.38

PM7_COSMO_Volue_cubic_ang 635.61

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 2.569637970453746

OPENEYE_Name ~{N}-[2-hydroxy-5-[(1~{R})-1-hydroxy-2-[[(1~{R})-1-(4-phenoxyphenyl)-2-phenyl-ethyl]amino]ethyl]phenyl]methanesulfonamide

SMILES c1ccc(cc1)CC(c2ccc(cc2)Oc3ccccc3)NCC(c4ccc(c(c4)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@@H](c1ccc(cc1)Oc1ccccc1)Cc1ccccc1

InChI 1/C29H30N2O5S/c1-37(34,35)31-27-19-23(14-17-28(27)32)29(33)20-30-26(18-21-8-4-2-5-9-21)22-12-15-25(16-13-22)36-24-10-6-3-7-11-24/h2-17,19,26,29-33H,18,20H2,1H3

InChI_3D 1S/C29H30N2O5S/c1-37(34,35)31-27-19-23(14-17-28(27)32)29(33)20-30-26(18-21-8-4-2-5-9-21)22-12-15-25(16-13-22)36-24-10-6-3-7-11-24/h2-17,19,26,29-33H,18,20H2,1H3/t26-,29+/m1/s1

AuxInfo 1/0/N:25,1,2,3,4,5,6,7,8,12,13,9,10,11,14,15,16,26,17,27,18,19,20,22,23,28,21,24,29,31,30,34,35,32,33,36,37/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(34,35)/CRV:37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;;s5;d6;d9;s10;d11;;d7s8;s9d10;s11d17;s17;d12s13;s14d15;s16d21;;s18;;s19s26;s20s27;s21;s27s28;;;s24;s29;s22s23;s25s30d32d33;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;s29;s30;s31;s34;s35;/rC:;7.6406,7.017,0;-.8675,.4975,0;.8675,.4975,0;6.6406,7.0199,0;8.1431,6.1524,0;-.8675,1.5027,0;.8675,1.5027,0;3.2475,2.8929,0;3.2475,4.6279,0;-2.4627,5.7579,0;6.138,6.1494,0;7.6405,5.2819,0;4.2527,2.8929,0;4.2527,4.6279,0;-3.3332,6.2605,0;-1.5952,7.2604,0;0,2.0104,0;2.75,3.7604,0;-1.5981,6.2604,0;-2.4657,7.763,0;6.6354,5.2759,0;4.7604,3.7604,0;-3.3391,7.2656,0;-.7255,10.5079,0;0,3.7604,0;.134,5.2604,0;1,3.7604,0;-.7321,5.7604,0;-2.4605,9.513,0;1,4.7604,0;-2.0905,10.878,0;-1.0956,9.143,0;-4.2052,7.7656,0;-.2321,6.6264,0;5.7604,3.7604,0;-1.593,10.0105,0;0,-.5,0;7.8906,7.45,0;-1.3001,.2469,0;1.3001,.2469,0;6.3912,7.4533,0;8.6431,6.1531,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9969,2.4603,0;2.9969,5.0606,0;-2.4619,5.2579,0;5.638,6.1509,0;7.8918,4.8496,0;4.5014,2.4592,0;4.5014,5.0616,0;-3.7655,6.0092,0;-1.1618,7.5098,0;-.4768,10.0742,0;-.9743,10.9417,0;-.2918,10.7566,0;0,4.2604,0;-.5,3.7604,0;.384,5.6934,0;-.116,4.8274,0;1,3.2604,0;-.9821,5.3274,0;-2.8928,9.7643,0;1.433,5.0104,0;-4.6382,7.5156,0;.2679,6.6264,0;

Duplicates CHEMBL102701_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102701_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102701_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102701_s0_p0.sdf

Formula	C₂₉H₃₀N₂O₅S
MW	518.63
InChIKey	GRXKGMFBAMEGTB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.04
logP	6.7077
PSA	116.27
MR	145.575
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.09827
PM7_Total_Energy_ev	-5991.27687
PM7_Electronic_Energy_ev	-59442.96116
PM7_Dipole_Debye	7.16448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	469.38
PM7_COSMO_Volue_cubic_ang	635.61
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	2.569637970453746
OPENEYE_Name	~{N}-[2-hydroxy-5-[(1~{R})-1-hydroxy-2-[[(1~{R})-1-(4-phenoxyphenyl)-2-phenyl-ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccc(cc2)Oc3ccccc3)NCC(c4ccc(c(c4)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@@H](c1ccc(cc1)Oc1ccccc1)Cc1ccccc1
InChI	1/C29H30N2O5S/c1-37(34,35)31-27-19-23(14-17-28(27)32)29(33)20-30-26(18-21-8-4-2-5-9-21)22-12-15-25(16-13-22)36-24-10-6-3-7-11-24/h2-17,19,26,29-33H,18,20H2,1H3
InChI_3D	1S/C29H30N2O5S/c1-37(34,35)31-27-19-23(14-17-28(27)32)29(33)20-30-26(18-21-8-4-2-5-9-21)22-12-15-25(16-13-22)36-24-10-6-3-7-11-24/h2-17,19,26,29-33H,18,20H2,1H3/t26-,29+/m1/s1
AuxInfo	1/0/N:25,1,2,3,4,5,6,7,8,12,13,9,10,11,14,15,16,26,17,27,18,19,20,22,23,28,21,24,29,31,30,34,35,32,33,36,37/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(34,35)/CRV:37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;;s5;d6;d9;s10;d11;;d7s8;s9d10;s11d17;s17;d12s13;s14d15;s16d21;;s18;;s19s26;s20s27;s21;s27s28;;;s24;s29;s22s23;s25s30d32d33;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;s29;s30;s31;s34;s35;/rC:;7.6406,7.017,0;-.8675,.4975,0;.8675,.4975,0;6.6406,7.0199,0;8.1431,6.1524,0;-.8675,1.5027,0;.8675,1.5027,0;3.2475,2.8929,0;3.2475,4.6279,0;-2.4627,5.7579,0;6.138,6.1494,0;7.6405,5.2819,0;4.2527,2.8929,0;4.2527,4.6279,0;-3.3332,6.2605,0;-1.5952,7.2604,0;0,2.0104,0;2.75,3.7604,0;-1.5981,6.2604,0;-2.4657,7.763,0;6.6354,5.2759,0;4.7604,3.7604,0;-3.3391,7.2656,0;-.7255,10.5079,0;0,3.7604,0;.134,5.2604,0;1,3.7604,0;-.7321,5.7604,0;-2.4605,9.513,0;1,4.7604,0;-2.0905,10.878,0;-1.0956,9.143,0;-4.2052,7.7656,0;-.2321,6.6264,0;5.7604,3.7604,0;-1.593,10.0105,0;0,-.5,0;7.8906,7.45,0;-1.3001,.2469,0;1.3001,.2469,0;6.3912,7.4533,0;8.6431,6.1531,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9969,2.4603,0;2.9969,5.0606,0;-2.4619,5.2579,0;5.638,6.1509,0;7.8918,4.8496,0;4.5014,2.4592,0;4.5014,5.0616,0;-3.7655,6.0092,0;-1.1618,7.5098,0;-.4768,10.0742,0;-.9743,10.9417,0;-.2918,10.7566,0;0,4.2604,0;-.5,3.7604,0;.384,5.6934,0;-.116,4.8274,0;1,3.2604,0;-.9821,5.3274,0;-2.8928,9.7643,0;1.433,5.0104,0;-4.6382,7.5156,0;.2679,6.6264,0;
Duplicates	CHEMBL102701_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102701_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102701_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102701_s0_p0.sdf