CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102701_s0_p7 (2828)

Formula C₂₉H₃₁N₂O₅S

MW 519.63

InChIKey GRXKGMFBAMEGTB-HFZKFRGVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 13

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 4.04

logP 5.2906

PSA 120.85

MR 146.833

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.98282

PM7_Total_Energy_ev -5998.68928

PM7_Electronic_Energy_ev -59696.53341

PM7_Dipole_Debye 13.74929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.347

PM7_LUMO_Energy_ev -3.539

PM7_COSMO_Area_square_ang 476.6

PM7_COSMO_Volue_cubic_ang 634.63

PM7_Electron_Affinity_ev 3.539

PM7_Ionization_Energy_ev 11.347

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -7.443

PM7_Electronigativity_ev 7.443

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 7.09506262807377

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

SMILES c1ccc(cc1)CC(c2ccc(cc2)Oc3ccccc3)[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)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/p+1/fC29H31N2O5S/h30H/q+1

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/p+1/t26-,29+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:37.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:;6.6406,.7538,0;-.8675,.4975,0;.8675,.4975,0;5.6406,.7509,0;7.1431,1.6184,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,4.8779,0;2.2475,3.1429,0;-.8675,8.5079,0;5.138,1.6214,0;6.6405,2.4889,0;3.2527,4.8779,0;3.2527,3.1429,0;-.8675,9.5131,0;.8675,8.5079,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;5.6354,2.4949,0;3.7604,4.0104,0;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;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;6.8906,.3208,0;-1.3001,.2469,0;1.3001,.2469,0;5.3912,.3175,0;7.6431,1.6177,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9969,5.3105,0;1.9969,2.7102,0;-1.3002,8.2573,0;4.638,1.6199,0;6.8918,2.9212,0;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;.5,6.0104,0;-.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 CHEMBL102701_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102701_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102701_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102701_s0_p7.sdf

Formula	C₂₉H₃₁N₂O₅S
MW	519.63
InChIKey	GRXKGMFBAMEGTB-HFZKFRGVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	13
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	4.04
logP	5.2906
PSA	120.85
MR	146.833
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.98282
PM7_Total_Energy_ev	-5998.68928
PM7_Electronic_Energy_ev	-59696.53341
PM7_Dipole_Debye	13.74929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.347
PM7_LUMO_Energy_ev	-3.539
PM7_COSMO_Area_square_ang	476.6
PM7_COSMO_Volue_cubic_ang	634.63
PM7_Electron_Affinity_ev	3.539
PM7_Ionization_Energy_ev	11.347
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-7.443
PM7_Electronigativity_ev	7.443
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	7.09506262807377
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[(1~{R})-1-(4-phenoxyphenyl)-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccc(cc2)Oc3ccccc3)[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)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/p+1/fC29H31N2O5S/h30H/q+1
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/p+1/t26-,29+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:37.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:;6.6406,.7538,0;-.8675,.4975,0;.8675,.4975,0;5.6406,.7509,0;7.1431,1.6184,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,4.8779,0;2.2475,3.1429,0;-.8675,8.5079,0;5.138,1.6214,0;6.6405,2.4889,0;3.2527,4.8779,0;3.2527,3.1429,0;-.8675,9.5131,0;.8675,8.5079,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;5.6354,2.4949,0;3.7604,4.0104,0;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;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;6.8906,.3208,0;-1.3001,.2469,0;1.3001,.2469,0;5.3912,.3175,0;7.6431,1.6177,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9969,5.3105,0;1.9969,2.7102,0;-1.3002,8.2573,0;4.638,1.6199,0;6.8918,2.9212,0;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;.5,6.0104,0;-.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	CHEMBL102701_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102701_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102701_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102701_s0_p7.sdf