CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111616 (12669)

Formula C₂₁H₂₄N₂O₃S

MW 384.49

InChIKey YIGXVOVGIOYVSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 5.0578

PSA 66.07

MR 113.848

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.47168

PM7_Total_Energy_ev -4338.53697

PM7_Electronic_Energy_ev -37612.17447

PM7_Dipole_Debye 3.69014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 373.63

PM7_COSMO_Volue_cubic_ang 450.64

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev -5.26

PM7_Electronigativity_ev 5.26

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 3.1816467341306347

OPENEYE_Name (1~{R})-3-benzyl-1-(cyclohexylmethyl)-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one

SMILES c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)CC4CCCCC4

Canonical_SMILES O=C1c2ccccc2N(S(=O)(=O)N1Cc1ccccc1)CC1CCCCC1

InChI 1/C21H24N2O3S/c24-21-19-13-7-8-14-20(19)22(15-17-9-3-1-4-10-17)27(25,26)23(21)16-18-11-5-2-6-12-18/h2,5-8,11-14,17H,1,3-4,9-10,15-16H2

InChI_3D 1S/C21H24N2O3S/c24-21-19-13-7-8-14-20(19)22(15-17-9-3-1-4-10-17)27(25,26)23(21)16-18-11-5-2-6-12-18/h2,5-8,11-14,17H,1,3-4,9-10,15-16H2

AuxInfo 1/0/N:14,1,15,16,3,4,2,5,17,18,7,8,6,9,21,20,19,11,10,12,13,22,23,24,25,26,27/E:(3,4)(5,6)(9,10)(11,12)(25,26)/CRV:27.6/rA:51cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s14;s14;s15;s16;s17s18;s11;s19;s12s21;s13s20;d13;;;s22s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;1.736,-.0012,0;5.854,-1.385,0;1.7374,1.0057,0;2.6026,-.5032,0;3.8999,6.5486,0;4.2429,5.6092,0;2.9159,6.7269,0;3.5954,4.8404,0;2.2684,5.9581,0;2.6048,5.0109,0;4.9893,-.8827,0;2.605,3.2609,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;3.9013,7.0486,0;4.3924,6.6349,0;4.6759,5.8592,0;4.564,5.2259,0;2.4836,6.9781,0;3.0887,7.1961,0;4.0284,4.5904,0;3.4253,4.3702,0;1.8339,5.7106,0;1.9484,6.3423,0;2.1121,4.926,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;

Duplicates CHEMBL111616

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111616.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111616.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111616.sdf

Formula	C₂₁H₂₄N₂O₃S
MW	384.49
InChIKey	YIGXVOVGIOYVSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	5.0578
PSA	66.07
MR	113.848
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.47168
PM7_Total_Energy_ev	-4338.53697
PM7_Electronic_Energy_ev	-37612.17447
PM7_Dipole_Debye	3.69014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	373.63
PM7_COSMO_Volue_cubic_ang	450.64
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	-5.26
PM7_Electronigativity_ev	5.26
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	3.1816467341306347
OPENEYE_Name	(1~{R})-3-benzyl-1-(cyclohexylmethyl)-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)CC4CCCCC4
Canonical_SMILES	O=C1c2ccccc2N(S(=O)(=O)N1Cc1ccccc1)CC1CCCCC1
InChI	1/C21H24N2O3S/c24-21-19-13-7-8-14-20(19)22(15-17-9-3-1-4-10-17)27(25,26)23(21)16-18-11-5-2-6-12-18/h2,5-8,11-14,17H,1,3-4,9-10,15-16H2
InChI_3D	1S/C21H24N2O3S/c24-21-19-13-7-8-14-20(19)22(15-17-9-3-1-4-10-17)27(25,26)23(21)16-18-11-5-2-6-12-18/h2,5-8,11-14,17H,1,3-4,9-10,15-16H2
AuxInfo	1/0/N:14,1,15,16,3,4,2,5,17,18,7,8,6,9,21,20,19,11,10,12,13,22,23,24,25,26,27/E:(3,4)(5,6)(9,10)(11,12)(25,26)/CRV:27.6/rA:51cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s14;s14;s15;s16;s17s18;s11;s19;s12s21;s13s20;d13;;;s22s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;1.736,-.0012,0;5.854,-1.385,0;1.7374,1.0057,0;2.6026,-.5032,0;3.8999,6.5486,0;4.2429,5.6092,0;2.9159,6.7269,0;3.5954,4.8404,0;2.2684,5.9581,0;2.6048,5.0109,0;4.9893,-.8827,0;2.605,3.2609,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;3.9013,7.0486,0;4.3924,6.6349,0;4.6759,5.8592,0;4.564,5.2259,0;2.4836,6.9781,0;3.0887,7.1961,0;4.0284,4.5904,0;3.4253,4.3702,0;1.8339,5.7106,0;1.9484,6.3423,0;2.1121,4.926,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;
Duplicates	CHEMBL111616
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111616.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111616.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111616.sdf