CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111541 (12582)

Formula C₃₃H₂₆N₂O₃S

MW 530.64

InChIKey SHYYKPBYEKDEBF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.72

logP 7.8304

PSA 67.35

MR 163.342

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.0867

PM7_Total_Energy_ev -5837.04982

PM7_Electronic_Energy_ev -60702.34356

PM7_Dipole_Debye 7.42145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 465.47

PM7_COSMO_Volue_cubic_ang 633.69

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 3.233155739673391

OPENEYE_Name (1~{R})-4-[(2-phenylphenyl)methoxy]-1-[(2-phenylphenyl)methyl]-2$l^{6},1,3-benzothiadiazine 2,2-dioxide

SMILES c1ccc(cc1)c2ccccc2CN3c4ccccc4C(=NS3(=O)=O)OCc5ccccc5c6ccccc6

Canonical_SMILES O=S1(=O)N=C(OCc2ccccc2c2ccccc2)c2c(N1Cc1ccccc1c1ccccc1)cccc2

InChI 1/C33H26N2O3S/c36-39(37)34-33(38-24-28-18-8-10-20-30(28)26-15-5-2-6-16-26)31-21-11-12-22-32(31)35(39)23-27-17-7-9-19-29(27)25-13-3-1-4-14-25/h1-22H,23-24H2

InChI_3D 1S/C33H26N2O3S/c36-39(37)34-33(38-24-28-18-8-10-20-30(28)26-15-5-2-6-16-26)31-21-11-12-22-32(31)35(39)23-27-17-7-9-19-29(27)25-13-3-1-4-14-25/h1-22H,23-24H2

AuxInfo 1/0/N:1,2,3,4,5,6,10,11,7,8,9,12,13,14,15,16,20,21,17,18,19,22,32,33,23,24,28,29,25,26,27,30,31,34,35,36,37,38,39/E:(3,4)(5,6)(13,14)(15,16)(36,37)/CRV:39.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d7;d8;d9;s3;d4;s5;d6;s7;s8;s9;s10;s11;s12;d13s14;d15s16;d17s23;d18s24;d19;d20s25;d21s26;d22s27;s27;s28;s29;d31;s30s32;;;s31s33;s34s35d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s32;s32;s33;s33;/rC:6.7346,3.6485,0;1.0761,-5.394,0;6.7344,4.6485,0;5.8715,3.1433,0;1.9408,-5.8963,0;1.073,-4.3939,0;2.6046,7.0213,0;6.0674,-3.5179,0;;1.7371,6.5237,0;6.0731,-2.5179,0;0,1.0057,0;5.8624,5.1484,0;4.9995,3.6432,0;2.8112,-5.3935,0;1.9434,-3.8911,0;3.4721,6.5239,0;5.2015,-4.0181,0;.868,-.4978,0;1.7373,5.5185,0;5.2039,-2.0129,0;.868,1.5138,0;4.9905,4.6483,0;2.8169,-4.3884,0;3.4723,5.5187,0;4.3323,-3.5131,0;1.736,-.0012,0;2.6048,5.0109,0;4.3291,-2.508,0;1.7374,1.0057,0;2.6026,-.5032,0;2.605,3.2609,0;3.4645,-2.0056,0;3.4761,-.0036,0;2.6052,1.5109,0;3.8219,1.9422,0;4.4619,.8278,0;2.5998,-1.5032,0;3.4774,1.0034,0;7.1684,3.3998,0;.6431,-5.644,0;7.167,4.8992,0;5.8738,2.6433,0;1.9402,-6.3963,0;.6396,-4.1446,0;2.6045,7.5213,0;6.4998,-3.7691,0;-.4327,-.2506,0;1.3045,6.7743,0;6.5071,-2.2697,0;-.4338,1.2544,0;5.8623,5.6484,0;4.568,3.3906,0;3.2435,-5.6447,0;1.9418,-3.3912,0;3.9048,6.7746,0;5.2008,-4.5181,0;.8677,-.9978,0;1.3035,5.2697,0;5.2068,-1.5129,0;.8678,2.0138,0;3.105,3.261,0;2.105,3.2608,0;3.2133,-2.4379,0;3.7157,-1.5733,0;

Duplicates CHEMBL111541

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111541.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111541.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111541.sdf

Formula	C₃₃H₂₆N₂O₃S
MW	530.64
InChIKey	SHYYKPBYEKDEBF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.72
logP	7.8304
PSA	67.35
MR	163.342
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.0867
PM7_Total_Energy_ev	-5837.04982
PM7_Electronic_Energy_ev	-60702.34356
PM7_Dipole_Debye	7.42145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	465.47
PM7_COSMO_Volue_cubic_ang	633.69
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	3.233155739673391
OPENEYE_Name	(1~{R})-4-[(2-phenylphenyl)methoxy]-1-[(2-phenylphenyl)methyl]-2$l^{6},1,3-benzothiadiazine 2,2-dioxide
SMILES	c1ccc(cc1)c2ccccc2CN3c4ccccc4C(=NS3(=O)=O)OCc5ccccc5c6ccccc6
Canonical_SMILES	O=S1(=O)N=C(OCc2ccccc2c2ccccc2)c2c(N1Cc1ccccc1c1ccccc1)cccc2
InChI	1/C33H26N2O3S/c36-39(37)34-33(38-24-28-18-8-10-20-30(28)26-15-5-2-6-16-26)31-21-11-12-22-32(31)35(39)23-27-17-7-9-19-29(27)25-13-3-1-4-14-25/h1-22H,23-24H2
InChI_3D	1S/C33H26N2O3S/c36-39(37)34-33(38-24-28-18-8-10-20-30(28)26-15-5-2-6-16-26)31-21-11-12-22-32(31)35(39)23-27-17-7-9-19-29(27)25-13-3-1-4-14-25/h1-22H,23-24H2
AuxInfo	1/0/N:1,2,3,4,5,6,10,11,7,8,9,12,13,14,15,16,20,21,17,18,19,22,32,33,23,24,28,29,25,26,27,30,31,34,35,36,37,38,39/E:(3,4)(5,6)(13,14)(15,16)(36,37)/CRV:39.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d7;d8;d9;s3;d4;s5;d6;s7;s8;s9;s10;s11;s12;d13s14;d15s16;d17s23;d18s24;d19;d20s25;d21s26;d22s27;s27;s28;s29;d31;s30s32;;;s31s33;s34s35d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s32;s32;s33;s33;/rC:6.7346,3.6485,0;1.0761,-5.394,0;6.7344,4.6485,0;5.8715,3.1433,0;1.9408,-5.8963,0;1.073,-4.3939,0;2.6046,7.0213,0;6.0674,-3.5179,0;;1.7371,6.5237,0;6.0731,-2.5179,0;0,1.0057,0;5.8624,5.1484,0;4.9995,3.6432,0;2.8112,-5.3935,0;1.9434,-3.8911,0;3.4721,6.5239,0;5.2015,-4.0181,0;.868,-.4978,0;1.7373,5.5185,0;5.2039,-2.0129,0;.868,1.5138,0;4.9905,4.6483,0;2.8169,-4.3884,0;3.4723,5.5187,0;4.3323,-3.5131,0;1.736,-.0012,0;2.6048,5.0109,0;4.3291,-2.508,0;1.7374,1.0057,0;2.6026,-.5032,0;2.605,3.2609,0;3.4645,-2.0056,0;3.4761,-.0036,0;2.6052,1.5109,0;3.8219,1.9422,0;4.4619,.8278,0;2.5998,-1.5032,0;3.4774,1.0034,0;7.1684,3.3998,0;.6431,-5.644,0;7.167,4.8992,0;5.8738,2.6433,0;1.9402,-6.3963,0;.6396,-4.1446,0;2.6045,7.5213,0;6.4998,-3.7691,0;-.4327,-.2506,0;1.3045,6.7743,0;6.5071,-2.2697,0;-.4338,1.2544,0;5.8623,5.6484,0;4.568,3.3906,0;3.2435,-5.6447,0;1.9418,-3.3912,0;3.9048,6.7746,0;5.2008,-4.5181,0;.8677,-.9978,0;1.3035,5.2697,0;5.2068,-1.5129,0;.8678,2.0138,0;3.105,3.261,0;2.105,3.2608,0;3.2133,-2.4379,0;3.7157,-1.5733,0;
Duplicates	CHEMBL111541
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111541.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111541.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111541.sdf