CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101836_p0 (1972)

Formula C₂₆H₃₈N₄O₆S

MW 534.67

InChIKey IRJBKQCEXBHFKJ-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.86

logP 4.4734

PSA 148.61

MR 146.613

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.48687

PM7_Total_Energy_ev -6399.93587

PM7_Electronic_Energy_ev -58290.70335

PM7_Dipole_Debye 13.05223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 554.67

PM7_COSMO_Volue_cubic_ang 652.87

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 2.5180980973175298

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

SMILES c1cc(ccc1NC(=O)NCC(C)C)S(=O)(=O)N2CCC(CC2)CNCC(COc3ccc(cc3)O)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)CNCC1CCN(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)/f/h28-29H

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)/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8675,5.5233,0;-.8675,5.5233,0;6.6538,-3.9011,0;7.984,-2.7871,0;6.0085,-3.1304,0;7.3386,-2.0165,0;.8675,4.5181,0;-.8675,4.5181,0;0,6.0208,0;7.6383,-3.7255,0;6.3476,-2.1842,0;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;2.7506,-1.9356,0;4.7206,-1.5902,0;2.5981,9.5208,0;3.7356,-1.7629,0;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;8.2804,-4.4922,0;3.5629,-.778,0;5.7055,-1.4176,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;6.4831,-4.371,0;8.4766,-2.7015,0;5.5162,-3.2182,0;7.5115,-1.5473,0;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;2.8369,-2.4281,0;2.6643,-1.4431,0;4.6342,-1.0978,0;4.8069,-2.0827,0;2.8481,9.0878,0;3.8219,-2.2554,0;-.433,7.2708,0;.433,8.7708,0;1.5942,-2.578,0;8.7729,-4.4058,0;3.0932,-.6065,0;

Duplicates CHEMBL101836_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101836_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101836_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101836_p0.sdf

Formula	C₂₆H₃₈N₄O₆S
MW	534.67
InChIKey	IRJBKQCEXBHFKJ-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.86
logP	4.4734
PSA	148.61
MR	146.613
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.48687
PM7_Total_Energy_ev	-6399.93587
PM7_Electronic_Energy_ev	-58290.70335
PM7_Dipole_Debye	13.05223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	554.67
PM7_COSMO_Volue_cubic_ang	652.87
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	2.5180980973175298
OPENEYE_Name	1-[4-[[4-[[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]-3-isobutyl-urea
SMILES	c1cc(ccc1NC(=O)NCC(C)C)S(=O)(=O)N2CCC(CC2)CNCC(COc3ccc(cc3)O)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)CNCC1CCN(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)/f/h28-29H
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)/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8675,5.5233,0;-.8675,5.5233,0;6.6538,-3.9011,0;7.984,-2.7871,0;6.0085,-3.1304,0;7.3386,-2.0165,0;.8675,4.5181,0;-.8675,4.5181,0;0,6.0208,0;7.6383,-3.7255,0;6.3476,-2.1842,0;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;2.7506,-1.9356,0;4.7206,-1.5902,0;2.5981,9.5208,0;3.7356,-1.7629,0;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;8.2804,-4.4922,0;3.5629,-.778,0;5.7055,-1.4176,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;6.4831,-4.371,0;8.4766,-2.7015,0;5.5162,-3.2182,0;7.5115,-1.5473,0;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;2.8369,-2.4281,0;2.6643,-1.4431,0;4.6342,-1.0978,0;4.8069,-2.0827,0;2.8481,9.0878,0;3.8219,-2.2554,0;-.433,7.2708,0;.433,8.7708,0;1.5942,-2.578,0;8.7729,-4.4058,0;3.0932,-.6065,0;
Duplicates	CHEMBL101836_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101836_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101836_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101836_p0.sdf