CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101836_p7 (1973)

Formula C₂₆H₃₉N₄O₆S

MW 535.68

InChIKey IRJBKQCEXBHFKJ-CGDQJJSUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.86

logP 3.0563

PSA 153.19

MR 147.871

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.08749

PM7_Total_Energy_ev -6407.21038

PM7_Electronic_Energy_ev -60896.63745

PM7_Dipole_Debye 20.0765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.963

PM7_LUMO_Energy_ev -3.657

PM7_COSMO_Area_square_ang 543.5

PM7_COSMO_Volue_cubic_ang 655.05

PM7_Electron_Affinity_ev 3.657

PM7_Ionization_Energy_ev 10.963

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -7.31

PM7_Electronigativity_ev 7.31

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 7.314002189980838

OPENEYE_Name [(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-[[1-[4-(isobutylcarbamoylamino)phenyl]sulfonyl-4-piperidyl]methyl]ammonium

SMILES c1cc(ccc1NC(=O)NCC(C)C)S(=O)(=O)N2CCC(CC2)C[NH2+]CC(COc3ccc(cc3)O)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)C[NH2+]CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)NCC(C)C

InChI 1/C26H38N4O6S/c1-19(2)15-28-26(33)29-21-3-9-25(10-4-21)37(34,35)30-13-11-20(12-14-30)16-27-17-23(32)18-36-24-7-5-22(31)6-8-24/h3-10,19-20,23,27,31-32H,11-18H2,1-2H3,(H2,28,29,33)/p+1/fC26H39N4O6S/h27-29H/q+1

InChI_3D 1S/C26H38N4O6S/c1-19(2)15-28-26(33)29-21-3-9-25(10-4-21)37(34,35)30-13-11-20(12-14-30)16-27-17-23(32)18-36-24-7-5-22(31)6-8-24/h3-10,19-20,23,27,31-32H,11-18H2,1-2H3,(H2,28,29,33)/p+1/t23-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,14,15,16,17,22,21,23,24,25,18,9,10,26,11,12,13,30,29,28,27,34,35,31,32,33,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(34,35)/F:m/E:m/CRV:37.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;;s18;;;;s19s20s22;s23s24;s16s17;s9s13;s13s22;s21s23;d13;;;s10;s26;s11s24;s12s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;s34;s35;s30;/rC:.8675,5.5233,0;-.8675,5.5233,0;2.6572,-7.238,0;4.287,-7.833,0;3.0019,-6.2938,0;4.6317,-6.8888,0;.8675,4.5181,0;-.8675,4.5181,0;0,6.0208,0;3.3015,-8.0028,0;3.9909,-6.1144,0;0,4.0104,0;.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.0981,10.3868,0;3.4641,10.0208,0;1.1236,-1.3417,0;1.732,9.0208,0;2.4077,-2.875,0;3.6918,-4.4083,0;2.5981,9.5208,0;3.0497,-3.6417,0;0,2.0104,0;0,7.0208,0;.866,8.5208,0;1.7656,-2.1083,0;1.732,7.0208,0;1,3.0104,0;-1,3.0104,0;2.9585,-8.9422,0;3.8164,-2.9996,0;4.3338,-5.175,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.1648,-7.3251,0;4.6074,-8.2168,0;2.6797,-5.9114,0;5.1244,-6.8039,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.6651,10.1368,0;2.5311,10.6368,0;1.8481,10.8198,0;3.2141,10.4538,0;3.7141,9.5878,0;3.8971,10.2708,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.982,8.5878,0;1.482,9.4538,0;2.0243,-3.196,0;2.791,-2.554,0;4.0751,-4.0873,0;3.3084,-4.7294,0;2.8481,9.0878,0;2.6664,-3.9627,0;-.433,7.2708,0;.433,8.7708,0;2.149,-1.7873,0;3.2795,-9.3255,0;3.73,-2.5071,0;1.3823,-2.4294,0;

Duplicates CHEMBL101836_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101836_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101836_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101836_p7.sdf

Formula	C₂₆H₃₉N₄O₆S
MW	535.68
InChIKey	IRJBKQCEXBHFKJ-CGDQJJSUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.86
logP	3.0563
PSA	153.19
MR	147.871
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.08749
PM7_Total_Energy_ev	-6407.21038
PM7_Electronic_Energy_ev	-60896.63745
PM7_Dipole_Debye	20.0765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.963
PM7_LUMO_Energy_ev	-3.657
PM7_COSMO_Area_square_ang	543.5
PM7_COSMO_Volue_cubic_ang	655.05
PM7_Electron_Affinity_ev	3.657
PM7_Ionization_Energy_ev	10.963
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-7.31
PM7_Electronigativity_ev	7.31
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	7.314002189980838
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-[[1-[4-(isobutylcarbamoylamino)phenyl]sulfonyl-4-piperidyl]methyl]ammonium
SMILES	c1cc(ccc1NC(=O)NCC(C)C)S(=O)(=O)N2CCC(CC2)C[NH2+]CC(COc3ccc(cc3)O)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)C[NH2+]CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)NCC(C)C
InChI	1/C26H38N4O6S/c1-19(2)15-28-26(33)29-21-3-9-25(10-4-21)37(34,35)30-13-11-20(12-14-30)16-27-17-23(32)18-36-24-7-5-22(31)6-8-24/h3-10,19-20,23,27,31-32H,11-18H2,1-2H3,(H2,28,29,33)/p+1/fC26H39N4O6S/h27-29H/q+1
InChI_3D	1S/C26H38N4O6S/c1-19(2)15-28-26(33)29-21-3-9-25(10-4-21)37(34,35)30-13-11-20(12-14-30)16-27-17-23(32)18-36-24-7-5-22(31)6-8-24/h3-10,19-20,23,27,31-32H,11-18H2,1-2H3,(H2,28,29,33)/p+1/t23-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,14,15,16,17,22,21,23,24,25,18,9,10,26,11,12,13,30,29,28,27,34,35,31,32,33,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(34,35)/F:m/E:m/CRV:37.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;;s14;s15;s14s15;;;s18;;;;s19s20s22;s23s24;s16s17;s9s13;s13s22;s21s23;d13;;;s10;s26;s11s24;s12s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;s34;s35;s30;/rC:.8675,5.5233,0;-.8675,5.5233,0;2.6572,-7.238,0;4.287,-7.833,0;3.0019,-6.2938,0;4.6317,-6.8888,0;.8675,4.5181,0;-.8675,4.5181,0;0,6.0208,0;3.3015,-8.0028,0;3.9909,-6.1144,0;0,4.0104,0;.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.0981,10.3868,0;3.4641,10.0208,0;1.1236,-1.3417,0;1.732,9.0208,0;2.4077,-2.875,0;3.6918,-4.4083,0;2.5981,9.5208,0;3.0497,-3.6417,0;0,2.0104,0;0,7.0208,0;.866,8.5208,0;1.7656,-2.1083,0;1.732,7.0208,0;1,3.0104,0;-1,3.0104,0;2.9585,-8.9422,0;3.8164,-2.9996,0;4.3338,-5.175,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.1648,-7.3251,0;4.6074,-8.2168,0;2.6797,-5.9114,0;5.1244,-6.8039,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.6651,10.1368,0;2.5311,10.6368,0;1.8481,10.8198,0;3.2141,10.4538,0;3.7141,9.5878,0;3.8971,10.2708,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.982,8.5878,0;1.482,9.4538,0;2.0243,-3.196,0;2.791,-2.554,0;4.0751,-4.0873,0;3.3084,-4.7294,0;2.8481,9.0878,0;2.6664,-3.9627,0;-.433,7.2708,0;.433,8.7708,0;2.149,-1.7873,0;3.2795,-9.3255,0;3.73,-2.5071,0;1.3823,-2.4294,0;
Duplicates	CHEMBL101836_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101836_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101836_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101836_p7.sdf