CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105561 (5758)

Formula C₂₃H₃₉N₅O₅S

MW 497.65

InChIKey RYOVWPOILRDUBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 18

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 5.55

logP 5.7155

PSA 125.84

MR 134.189

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.25906

PM7_Total_Energy_ev -5933.87317

PM7_Electronic_Energy_ev -60105.22583

PM7_Dipole_Debye 11.82601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 473.22

PM7_COSMO_Volue_cubic_ang 626.92

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.6295

PM7_Electronigativity_ev 4.6295

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.475715634746448

OPENEYE_Name 1-(1-dodecyltetrazol-5-yl)-~{N}-(2,4,6-trimethoxyphenyl)methanesulfonamide

SMILES c1c(cc(c(c1OC)NS(=O)(=O)Cc2nnnn2CCCCCCCCCCCC)OC)OC

Canonical_SMILES CCCCCCCCCCCCn1nnnc1CS(=O)(=O)Nc1c(OC)cc(cc1OC)OC

InChI 1/C23H39N5O5S/c1-5-6-7-8-9-10-11-12-13-14-15-28-22(24-26-27-28)18-34(29,30)25-23-20(32-3)16-19(31-2)17-21(23)33-4/h16-17,25H,5-15,18H2,1-4H3

InChI_3D 1S/C23H39N5O5S/c1-5-6-7-8-9-10-11-12-13-14-15-28-22(24-26-27-28)18-34(29,30)25-23-20(32-3)16-19(31-2)17-21(23)33-4/h16-17,25H,5-15,18H2,1-4H3

AuxInfo 1/0/N:8,9,10,11,13,14,15,16,17,18,19,20,21,22,23,1,2,12,4,5,6,7,3,24,28,25,26,27,29,30,31,32,33,34/E:(3,4)(16,17)(20,21)(29,30)(32,33)/CRV:34.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;;s7;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;d7;s24;d25;s7s23s26;s3;;;s4s9;s5s10;s6s11;s12s28d29d30;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:-5.2946,-.1001,0;-4.1367,-1.3924,0;-3.5964,.2564,0;-5.0919,-1.0794,0;-4.5516,.5694,0;-3.3841,-.7261,0;;-4.2034,7.5832,0;-5.6337,-2.7245,0;-5.7092,1.8578,0;-1.5157,-2.2497,0;-.9512,.3086,0;-3.2034,7.5848,0;-2.2034,7.5863,0;-1.2034,7.5878,0;-.2034,7.5894,0;.7966,7.5909,0;.7981,6.5909,0;.7997,5.5909,0;.8012,4.5909,0;.8027,3.5909,0;.8042,2.5909,0;.8058,1.5909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-2.8536,.9258,0;-1.5938,1.5684,0;-2.211,-.334,0;-5.8377,-1.7455,0;-4.7585,1.5477,0;-1.7211,-1.2711,0;-1.9024,.6172,0;-5.7697,.0556,0;-4.0354,-1.882,0;-4.2042,8.0832,0;-4.2026,7.0832,0;-4.7034,7.5825,0;-5.1442,-2.6225,0;-6.1232,-2.8265,0;-5.5317,-3.214,0;-5.8643,1.3824,0;-5.5542,2.3331,0;-6.1846,2.0128,0;-2.005,-2.3525,0;-1.413,-2.7391,0;-1.0263,-2.147,0;-.7969,.7842,0;-1.1055,-.167,0;-3.2026,7.0848,0;-3.2042,8.0848,0;-2.2026,7.0863,0;-2.2042,8.0863,0;-1.2042,8.0878,0;-1.2026,7.0878,0;-.2042,8.0894,0;-.2026,7.0894,0;1.2966,7.5917,0;.7958,8.0909,0;1.2981,6.5917,0;.2981,6.5901,0;1.2997,5.5917,0;.2997,5.5901,0;1.3012,4.5917,0;.3012,4.5901,0;1.3027,3.5917,0;.3027,3.5901,0;1.3042,2.5917,0;.3042,2.5901,0;1.3058,1.5917,0;.3058,1.5901,0;-2.9577,1.4148,0;

Duplicates CHEMBL105561

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105561.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105561.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105561.sdf

Formula	C₂₃H₃₉N₅O₅S
MW	497.65
InChIKey	RYOVWPOILRDUBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	18
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	5.55
logP	5.7155
PSA	125.84
MR	134.189
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.25906
PM7_Total_Energy_ev	-5933.87317
PM7_Electronic_Energy_ev	-60105.22583
PM7_Dipole_Debye	11.82601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	473.22
PM7_COSMO_Volue_cubic_ang	626.92
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.6295
PM7_Electronigativity_ev	4.6295
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.475715634746448
OPENEYE_Name	1-(1-dodecyltetrazol-5-yl)-~{N}-(2,4,6-trimethoxyphenyl)methanesulfonamide
SMILES	c1c(cc(c(c1OC)NS(=O)(=O)Cc2nnnn2CCCCCCCCCCCC)OC)OC
Canonical_SMILES	CCCCCCCCCCCCn1nnnc1CS(=O)(=O)Nc1c(OC)cc(cc1OC)OC
InChI	1/C23H39N5O5S/c1-5-6-7-8-9-10-11-12-13-14-15-28-22(24-26-27-28)18-34(29,30)25-23-20(32-3)16-19(31-2)17-21(23)33-4/h16-17,25H,5-15,18H2,1-4H3
InChI_3D	1S/C23H39N5O5S/c1-5-6-7-8-9-10-11-12-13-14-15-28-22(24-26-27-28)18-34(29,30)25-23-20(32-3)16-19(31-2)17-21(23)33-4/h16-17,25H,5-15,18H2,1-4H3
AuxInfo	1/0/N:8,9,10,11,13,14,15,16,17,18,19,20,21,22,23,1,2,12,4,5,6,7,3,24,28,25,26,27,29,30,31,32,33,34/E:(3,4)(16,17)(20,21)(29,30)(32,33)/CRV:34.6/rA:73nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;;s7;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;d7;s24;d25;s7s23s26;s3;;;s4s9;s5s10;s6s11;s12s28d29d30;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:-5.2946,-.1001,0;-4.1367,-1.3924,0;-3.5964,.2564,0;-5.0919,-1.0794,0;-4.5516,.5694,0;-3.3841,-.7261,0;;-4.2034,7.5832,0;-5.6337,-2.7245,0;-5.7092,1.8578,0;-1.5157,-2.2497,0;-.9512,.3086,0;-3.2034,7.5848,0;-2.2034,7.5863,0;-1.2034,7.5878,0;-.2034,7.5894,0;.7966,7.5909,0;.7981,6.5909,0;.7997,5.5909,0;.8012,4.5909,0;.8027,3.5909,0;.8042,2.5909,0;.8058,1.5909,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-2.8536,.9258,0;-1.5938,1.5684,0;-2.211,-.334,0;-5.8377,-1.7455,0;-4.7585,1.5477,0;-1.7211,-1.2711,0;-1.9024,.6172,0;-5.7697,.0556,0;-4.0354,-1.882,0;-4.2042,8.0832,0;-4.2026,7.0832,0;-4.7034,7.5825,0;-5.1442,-2.6225,0;-6.1232,-2.8265,0;-5.5317,-3.214,0;-5.8643,1.3824,0;-5.5542,2.3331,0;-6.1846,2.0128,0;-2.005,-2.3525,0;-1.413,-2.7391,0;-1.0263,-2.147,0;-.7969,.7842,0;-1.1055,-.167,0;-3.2026,7.0848,0;-3.2042,8.0848,0;-2.2026,7.0863,0;-2.2042,8.0863,0;-1.2042,8.0878,0;-1.2026,7.0878,0;-.2042,8.0894,0;-.2026,7.0894,0;1.2966,7.5917,0;.7958,8.0909,0;1.2981,6.5917,0;.2981,6.5901,0;1.2997,5.5917,0;.2997,5.5901,0;1.3012,4.5917,0;.3012,4.5901,0;1.3027,3.5917,0;.3027,3.5901,0;1.3042,2.5917,0;.3042,2.5901,0;1.3058,1.5917,0;.3058,1.5901,0;-2.9577,1.4148,0;
Duplicates	CHEMBL105561
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105561.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105561.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105561.sdf