CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111876 (12969)

Formula C₂₉H₃₁N₃O₆S

MW 549.64

InChIKey WNYYYKJCROFOGD-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.77

logP 6.9874

PSA 117.25

MR 148.736

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.88812

PM7_Total_Energy_ev -6485.418

PM7_Electronic_Energy_ev -65559.03165

PM7_Dipole_Debye 10.79381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 502.85

PM7_COSMO_Volue_cubic_ang 657.88

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 2.9571043601495597

OPENEYE_Name 4-~{tert}-butyl-~{N}-[5-(3-methoxyphenoxy)-6-(2-phenoxyethoxy)pyrimidin-4-yl]benzenesulfonamide

SMILES c1ccc(cc1)OCCOc2c(c(ncn2)NS(=O)(=O)c3ccc(cc3)C(C)(C)C)Oc4cccc(c4)OC

Canonical_SMILES COc1cccc(c1)Oc1c(OCCOc2ccccc2)ncnc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C

InChI 1/C29H31N3O6S/c1-29(2,3)21-13-15-25(16-14-21)39(33,34)32-27-26(38-24-12-8-11-23(19-24)35-4)28(31-20-30-27)37-18-17-36-22-9-6-5-7-10-22/h5-16,19-20H,17-18H2,1-4H3,(H,30,31,32)/f/h32H

InChI_3D 1S/C29H31N3O6S/c1-29(2,3)21-13-15-25(16-14-21)39(33,34)32-27-26(38-24-12-8-11-23(19-24)35-4)28(31-20-30-27)37-18-17-36-22-9-6-5-7-10-22/h5-16,19-20H,17-18H2,1-4H3,(H,30,31,32)

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,7,8,10,9,5,6,11,12,27,28,13,14,15,16,18,17,20,19,21,22,29,30,31,32,33,34,36,37,38,35,39/E:(1,2,3)(6,7)(9,10)(13,14)(15,16)(33,34)/F:m/E:m/CRV:39.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s4;d5;s6;;;s5d6;d7s8;s9d13;d10s13;;s11d12;d19;s19;;;;;;s27;s15s23s24s25;d14s21;s14d22;s21;;;s17s19;s18s26;s16s27;s22s28;s20s32d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s32;/rC:6.0726,-1.4924,0;5.208,-.9899,0;6.0755,-2.4924,0;-1.7305,-3.7537,0;-4.9912,.8605,0;-4.1193,-.6395,0;4.3374,-1.4925,0;5.2049,-2.995,0;-1.7275,-2.7537,0;-.86,-4.2564,0;-4.1221,1.3656,0;-3.2502,-.1344,0;.0076,-2.7539,0;1.7348,1.0051,0;-4.9854,-.1395,0;4.3315,-2.4976,0;-.8629,-2.2512,0;.0134,-3.759,0;;-3.2472,.8707,0;0,1.0051,0;.8674,-.4976,0;-5.9959,-1.8835,0;-7.0009,-.1543,0;-7.363,-1.5214,0;.8794,-5.259,0;2.5995,-2.4976,0;1.7334,-1.9976,0;-6.4984,-1.0189,0;.8674,1.5126,0;1.7348,0,0;-1.5181,1.8757,0;-2.8851,2.2378,0;-1.8801,.5086,0;-.8653,-.5012,0;.8794,-4.259,0;3.4655,-2.9976,0;.8674,-1.4976,0;-2.3826,1.3732,0;6.5056,-1.2424,0;5.2087,-.4899,0;6.5088,-2.7418,0;-2.1639,-4.003,0;-5.4253,1.1086,0;-4.1186,-1.1395,0;3.9052,-1.2412,0;5.2064,-3.495,0;-2.1605,-2.5036,0;-.8615,-4.7563,0;-4.125,1.8656,0;-2.8173,-.3845,0;.4399,-2.5026,0;2.1685,1.2538,0;-5.5636,-1.6322,0;-6.4282,-2.1347,0;-5.7446,-2.3158,0;-7.4332,-.4056,0;-6.5686,.0969,0;-7.2521,.278,0;-7.1117,-1.9537,0;-7.6142,-1.0891,0;-7.7952,-1.7726,0;1.3794,-5.2591,0;.3794,-5.259,0;.8793,-5.759,0;2.3495,-2.9306,0;2.8495,-2.0646,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-1.5195,2.3757,0;

Duplicates CHEMBL111876

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111876.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111876.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111876.sdf

Formula	C₂₉H₃₁N₃O₆S
MW	549.64
InChIKey	WNYYYKJCROFOGD-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.77
logP	6.9874
PSA	117.25
MR	148.736
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.88812
PM7_Total_Energy_ev	-6485.418
PM7_Electronic_Energy_ev	-65559.03165
PM7_Dipole_Debye	10.79381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	502.85
PM7_COSMO_Volue_cubic_ang	657.88
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	2.9571043601495597
OPENEYE_Name	4-~{tert}-butyl-~{N}-[5-(3-methoxyphenoxy)-6-(2-phenoxyethoxy)pyrimidin-4-yl]benzenesulfonamide
SMILES	c1ccc(cc1)OCCOc2c(c(ncn2)NS(=O)(=O)c3ccc(cc3)C(C)(C)C)Oc4cccc(c4)OC
Canonical_SMILES	COc1cccc(c1)Oc1c(OCCOc2ccccc2)ncnc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C
InChI	1/C29H31N3O6S/c1-29(2,3)21-13-15-25(16-14-21)39(33,34)32-27-26(38-24-12-8-11-23(19-24)35-4)28(31-20-30-27)37-18-17-36-22-9-6-5-7-10-22/h5-16,19-20H,17-18H2,1-4H3,(H,30,31,32)/f/h32H
InChI_3D	1S/C29H31N3O6S/c1-29(2,3)21-13-15-25(16-14-21)39(33,34)32-27-26(38-24-12-8-11-23(19-24)35-4)28(31-20-30-27)37-18-17-36-22-9-6-5-7-10-22/h5-16,19-20H,17-18H2,1-4H3,(H,30,31,32)
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,7,8,10,9,5,6,11,12,27,28,13,14,15,16,18,17,20,19,21,22,29,30,31,32,33,34,36,37,38,35,39/E:(1,2,3)(6,7)(9,10)(13,14)(15,16)(33,34)/F:m/E:m/CRV:39.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s4;d5;s6;;;s5d6;d7s8;s9d13;d10s13;;s11d12;d19;s19;;;;;;s27;s15s23s24s25;d14s21;s14d22;s21;;;s17s19;s18s26;s16s27;s22s28;s20s32d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s32;/rC:6.0726,-1.4924,0;5.208,-.9899,0;6.0755,-2.4924,0;-1.7305,-3.7537,0;-4.9912,.8605,0;-4.1193,-.6395,0;4.3374,-1.4925,0;5.2049,-2.995,0;-1.7275,-2.7537,0;-.86,-4.2564,0;-4.1221,1.3656,0;-3.2502,-.1344,0;.0076,-2.7539,0;1.7348,1.0051,0;-4.9854,-.1395,0;4.3315,-2.4976,0;-.8629,-2.2512,0;.0134,-3.759,0;;-3.2472,.8707,0;0,1.0051,0;.8674,-.4976,0;-5.9959,-1.8835,0;-7.0009,-.1543,0;-7.363,-1.5214,0;.8794,-5.259,0;2.5995,-2.4976,0;1.7334,-1.9976,0;-6.4984,-1.0189,0;.8674,1.5126,0;1.7348,0,0;-1.5181,1.8757,0;-2.8851,2.2378,0;-1.8801,.5086,0;-.8653,-.5012,0;.8794,-4.259,0;3.4655,-2.9976,0;.8674,-1.4976,0;-2.3826,1.3732,0;6.5056,-1.2424,0;5.2087,-.4899,0;6.5088,-2.7418,0;-2.1639,-4.003,0;-5.4253,1.1086,0;-4.1186,-1.1395,0;3.9052,-1.2412,0;5.2064,-3.495,0;-2.1605,-2.5036,0;-.8615,-4.7563,0;-4.125,1.8656,0;-2.8173,-.3845,0;.4399,-2.5026,0;2.1685,1.2538,0;-5.5636,-1.6322,0;-6.4282,-2.1347,0;-5.7446,-2.3158,0;-7.4332,-.4056,0;-6.5686,.0969,0;-7.2521,.278,0;-7.1117,-1.9537,0;-7.6142,-1.0891,0;-7.7952,-1.7726,0;1.3794,-5.2591,0;.3794,-5.259,0;.8793,-5.759,0;2.3495,-2.9306,0;2.8495,-2.0646,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-1.5195,2.3757,0;
Duplicates	CHEMBL111876
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111876.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111876.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111876.sdf