CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100970_p0 (1024)

Formula C₂₈H₃₄N₄O₆S

MW 554.66

InChIKey JKBJGEBTZREIFV-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 15

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 2.34

logP 5.022

PSA 148.61

MR 153.41

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.78329

PM7_Total_Energy_ev -6590.78572

PM7_Electronic_Energy_ev -59703.23067

PM7_Dipole_Debye 11.82543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 560.2

PM7_COSMO_Volue_cubic_ang 656.04

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -4.5895

PM7_Electronigativity_ev 4.5895

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 2.6835915721747994

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

SMILES c1ccc(cc1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)CNCC(COc4ccc(cc4)O)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)Nc1ccccc1

InChI 1/C28H34N4O6S/c33-24-8-10-26(11-9-24)38-20-25(34)19-29-18-21-14-16-32(17-15-21)39(36,37)27-12-6-23(7-13-27)31-28(35)30-22-4-2-1-3-5-22/h1-13,21,25,29,33-34H,14-20H2,(H2,30,31,35)/f/h30-31H

InChI_3D 1S/C28H34N4O6S/c33-24-8-10-26(11-9-24)38-20-25(34)19-29-18-21-14-16-32(17-15-21)39(36,37)27-12-6-23(7-13-27)31-28(35)30-22-4-2-1-3-5-22/h1-13,21,25,29,33-34H,14-20H2,(H2,30,31,35)/t25-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,20,21,22,23,25,26,27,24,14,15,16,28,17,18,19,32,30,31,29,36,37,33,34,35,38,39/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(36,37)/F:m/E:m/CRV:39.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d8;s9;d6;s7;d4s5;s6d7;s8d9;s10d11;s12d13;;;;s20;s21;s20s21;s24;;;s26s27;s22s23;s14s19;s15s19;s25s26;d19;;;s16;s28;s17s27;s18s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;s36;s37;/rC:-3.4731,10.026,0;-2.6085,10.5285,0;-3.476,9.026,0;-1.738,10.0259,0;-2.6055,8.5234,0;.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;-1.7321,9.0208,0;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;;1.1236,-1.3417,0;2.7506,-1.9356,0;4.7206,-1.5902,0;3.7356,-1.7629,0;0,2.0104,0;-.866,8.5208,0;0,7.0208,0;1.7656,-2.1083,0;-1.7321,7.0208,0;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;-3.9061,10.276,0;-2.6092,11.0285,0;-3.9094,8.7766,0;-1.3057,10.2772,0;-2.607,8.0234,0;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;1.5069,-1.0206,0;.7402,-1.6627,0;2.8369,-2.4281,0;2.6643,-1.4431,0;4.6342,-1.0978,0;4.8069,-2.0827,0;3.8219,-2.2554,0;-.433,8.7708,0;.433,7.2708,0;1.5942,-2.578,0;8.7729,-4.4058,0;3.0932,-.6065,0;

Duplicates CHEMBL100970_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100970_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100970_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100970_p0.sdf

Formula	C₂₈H₃₄N₄O₆S
MW	554.66
InChIKey	JKBJGEBTZREIFV-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	15
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	2.34
logP	5.022
PSA	148.61
MR	153.41
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.78329
PM7_Total_Energy_ev	-6590.78572
PM7_Electronic_Energy_ev	-59703.23067
PM7_Dipole_Debye	11.82543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	560.2
PM7_COSMO_Volue_cubic_ang	656.04
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-4.5895
PM7_Electronigativity_ev	4.5895
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	2.6835915721747994
OPENEYE_Name	1-[4-[[4-[[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]-1-piperidyl]sulfonyl]phenyl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)CNCC(COc4ccc(cc4)O)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)CNCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)NC(=O)Nc1ccccc1
InChI	1/C28H34N4O6S/c33-24-8-10-26(11-9-24)38-20-25(34)19-29-18-21-14-16-32(17-15-21)39(36,37)27-12-6-23(7-13-27)31-28(35)30-22-4-2-1-3-5-22/h1-13,21,25,29,33-34H,14-20H2,(H2,30,31,35)/f/h30-31H
InChI_3D	1S/C28H34N4O6S/c33-24-8-10-26(11-9-24)38-20-25(34)19-29-18-21-14-16-32(17-15-21)39(36,37)27-12-6-23(7-13-27)31-28(35)30-22-4-2-1-3-5-22/h1-13,21,25,29,33-34H,14-20H2,(H2,30,31,35)/t25-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,20,21,22,23,25,26,27,24,14,15,16,28,17,18,19,32,30,31,29,36,37,33,34,35,38,39/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(36,37)/F:m/E:m/CRV:39.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d8;s9;d6;s7;d4s5;s6d7;s8d9;s10d11;s12d13;;;;s20;s21;s20s21;s24;;;s26s27;s22s23;s14s19;s15s19;s25s26;d19;;;s16;s28;s17s27;s18s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;s36;s37;/rC:-3.4731,10.026,0;-2.6085,10.5285,0;-3.476,9.026,0;-1.738,10.0259,0;-2.6055,8.5234,0;.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;-1.7321,9.0208,0;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;;1.1236,-1.3417,0;2.7506,-1.9356,0;4.7206,-1.5902,0;3.7356,-1.7629,0;0,2.0104,0;-.866,8.5208,0;0,7.0208,0;1.7656,-2.1083,0;-1.7321,7.0208,0;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;-3.9061,10.276,0;-2.6092,11.0285,0;-3.9094,8.7766,0;-1.3057,10.2772,0;-2.607,8.0234,0;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;1.5069,-1.0206,0;.7402,-1.6627,0;2.8369,-2.4281,0;2.6643,-1.4431,0;4.6342,-1.0978,0;4.8069,-2.0827,0;3.8219,-2.2554,0;-.433,8.7708,0;.433,7.2708,0;1.5942,-2.578,0;8.7729,-4.4058,0;3.0932,-.6065,0;
Duplicates	CHEMBL100970_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100970_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100970_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100970_p0.sdf