CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109615 (10342)

Formula C₃₃H₂₆N₂O₃S

MW 530.64

InChIKey DXJUHGWGBIIXGD-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 6

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 2

XLogP3 0

XLogP 7.69

logP 8.0117

PSA 66.07

MR 162.478

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.98863

PM7_Total_Energy_ev -5838.03216

PM7_Electronic_Energy_ev -57362.29772

PM7_Dipole_Debye 4.18893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 505.05

PM7_COSMO_Volue_cubic_ang 622.39

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 3.183683198875443

OPENEYE_Name (1~{R})-2,2-dioxo-1,3-bis[(4-phenylphenyl)methyl]-2$l^{6},1,3-benzothiadiazin-4-one

SMILES c1ccc(cc1)c2ccc(cc2)CN3c4ccccc4C(=O)N(S3(=O)=O)Cc5ccc(cc5)c6ccccc6

Canonical_SMILES O=C1c2ccccc2N(S(=O)(=O)N1Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)c1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,17,22,18,19,20,21,13,14,15,16,32,33,28,29,23,24,25,26,27,30,31,34,35,36,37,38,39/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(37,38)/CRV:39.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;;;;;s7;d13;s14;d15;s16;s8;d9s10;d11s12;s13d14s23;s15d16s24;d17;s18d19;s20d21;d22s27;s27;s28;s29;s30s32;s31s33;d31;;;s34s35d37d38;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:2.6043,9.2817,0;10.1954,-3.907,0;3.4719,8.7843,0;1.7369,8.7841,0;9.3295,-4.4072,0;10.201,-2.907,0;;0,1.0057,0;3.472,7.7791,0;1.737,7.7789,0;8.4603,-3.9023,0;9.3318,-2.402,0;3.4722,5.7739,0;1.7372,5.7737,0;6.7264,-2.895,0;7.5979,-1.3948,0;.868,-.4978,0;3.4723,4.7687,0;1.7373,4.7685,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;2.6046,7.2713,0;8.457,-2.8971,0;2.6047,6.2713,0;7.5923,-2.3948,0;1.736,-.0012,0;2.6049,4.2609,0;5.854,-1.385,0;1.7374,1.0057,0;2.6026,-.5032,0;2.605,3.2609,0;4.9893,-.8827,0;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;2.6043,9.7817,0;10.6277,-4.1581,0;3.9045,9.035,0;1.3042,9.0347,0;9.3288,-4.9072,0;10.635,-2.6588,0;-.4327,-.2506,0;-.4338,1.2544,0;3.9058,7.5304,0;1.3033,7.5301,0;8.0273,-4.1524,0;9.3346,-1.9021,0;3.9048,6.0246,0;1.3045,6.0243,0;6.7258,-3.395,0;8.032,-1.1466,0;.8677,-.9978,0;3.9061,4.52,0;1.3036,4.5197,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;3.105,3.261,0;2.105,3.2608,0;4.7381,-1.315,0;5.2405,-.4503,0;

Duplicates CHEMBL109615

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109615.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109615.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109615.sdf

Formula	C₃₃H₂₆N₂O₃S
MW	530.64
InChIKey	DXJUHGWGBIIXGD-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	6
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	2
XLogP3	0
XLogP	7.69
logP	8.0117
PSA	66.07
MR	162.478
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.98863
PM7_Total_Energy_ev	-5838.03216
PM7_Electronic_Energy_ev	-57362.29772
PM7_Dipole_Debye	4.18893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	505.05
PM7_COSMO_Volue_cubic_ang	622.39
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	3.183683198875443
OPENEYE_Name	(1~{R})-2,2-dioxo-1,3-bis[(4-phenylphenyl)methyl]-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)c2ccc(cc2)CN3c4ccccc4C(=O)N(S3(=O)=O)Cc5ccc(cc5)c6ccccc6
Canonical_SMILES	O=C1c2ccccc2N(S(=O)(=O)N1Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)c1ccccc1
InChI	1/C33H26N2O3S/c36-33-31-13-7-8-14-32(31)34(23-25-15-19-29(20-16-25)27-9-3-1-4-10-27)39(37,38)35(33)24-26-17-21-30(22-18-26)28-11-5-2-6-12-28/h1-22H,23-24H2
InChI_3D	1S/C33H26N2O3S/c36-33-31-13-7-8-14-32(31)34(23-25-15-19-29(20-16-25)27-9-3-1-4-10-27)39(37,38)35(33)24-26-17-21-30(22-18-26)28-11-5-2-6-12-28/h1-22H,23-24H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,17,22,18,19,20,21,13,14,15,16,32,33,28,29,23,24,25,26,27,30,31,34,35,36,37,38,39/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)(37,38)/CRV:39.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;;;;;s7;d13;s14;d15;s16;s8;d9s10;d11s12;s13d14s23;s15d16s24;d17;s18d19;s20d21;d22s27;s27;s28;s29;s30s32;s31s33;d31;;;s34s35d37d38;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:2.6043,9.2817,0;10.1954,-3.907,0;3.4719,8.7843,0;1.7369,8.7841,0;9.3295,-4.4072,0;10.201,-2.907,0;;0,1.0057,0;3.472,7.7791,0;1.737,7.7789,0;8.4603,-3.9023,0;9.3318,-2.402,0;3.4722,5.7739,0;1.7372,5.7737,0;6.7264,-2.895,0;7.5979,-1.3948,0;.868,-.4978,0;3.4723,4.7687,0;1.7373,4.7685,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;2.6046,7.2713,0;8.457,-2.8971,0;2.6047,6.2713,0;7.5923,-2.3948,0;1.736,-.0012,0;2.6049,4.2609,0;5.854,-1.385,0;1.7374,1.0057,0;2.6026,-.5032,0;2.605,3.2609,0;4.9893,-.8827,0;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;2.6043,9.7817,0;10.6277,-4.1581,0;3.9045,9.035,0;1.3042,9.0347,0;9.3288,-4.9072,0;10.635,-2.6588,0;-.4327,-.2506,0;-.4338,1.2544,0;3.9058,7.5304,0;1.3033,7.5301,0;8.0273,-4.1524,0;9.3346,-1.9021,0;3.9048,6.0246,0;1.3045,6.0243,0;6.7258,-3.395,0;8.032,-1.1466,0;.8677,-.9978,0;3.9061,4.52,0;1.3036,4.5197,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;3.105,3.261,0;2.105,3.2608,0;4.7381,-1.315,0;5.2405,-.4503,0;
Duplicates	CHEMBL109615
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109615.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109615.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109615.sdf