CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104120 (4261)

Formula C₂₁H₁₈N₂O₃S

MW 378.44

InChIKey KBVATRXVOGNKMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

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 1

XLogP3 0

XLogP 6

logP 4.4964

PSA 67.35

MR 112.47

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.6602

PM7_Total_Energy_ev -4255.61521

PM7_Electronic_Energy_ev -34231.18106

PM7_Dipole_Debye 7.78724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.822

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 373.72

PM7_COSMO_Volue_cubic_ang 435.27

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 9.822

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -5.481

PM7_Electronigativity_ev 5.481

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 3.460189011748445

OPENEYE_Name (1~{R})-1-benzyl-4-benzyloxy-2$l^{6},1,3-benzothiadiazine 2,2-dioxide

SMILES c1ccc(cc1)CN2c3ccccc3C(=NS2(=O)=O)OCc4ccccc4

Canonical_SMILES O=S1(=O)N=C(OCc2ccccc2)c2c(N1Cc1ccccc1)cccc2

InChI 1/C21H18N2O3S/c24-27(25)22-21(26-16-18-11-5-2-6-12-18)19-13-7-8-14-20(19)23(27)15-17-9-3-1-4-10-17/h1-14H,15-16H2

InChI_3D 1S/C21H18N2O3S/c24-27(25)22-21(26-16-18-11-5-2-6-12-18)19-13-7-8-14-20(19)23(27)15-17-9-3-1-4-10-17/h1-14H,15-16H2

AuxInfo 1/0/N:1,2,4,5,6,7,3,8,10,11,12,13,9,14,20,21,16,17,15,18,19,22,23,24,25,26,27/E:(3,4)(5,6)(9,10)(11,12)(24,25)/CRV:27.6/rA:45cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;s16;s17;d19;s18s20;;;s19s21;s22s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;/rC:2.6047,6.2713,0;6.0674,-3.5179,0;;3.4722,5.7739,0;1.7372,5.7737,0;5.2015,-4.0181,0;6.0731,-2.5179,0;0,1.0057,0;.868,-.4978,0;3.4723,4.7687,0;1.7373,4.7685,0;4.3323,-3.5131,0;5.2039,-2.0129,0;.868,1.5138,0;1.736,-.0012,0;2.6049,4.2609,0;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;2.6046,6.7713,0;6.4998,-3.7691,0;-.4327,-.2506,0;3.9048,6.0246,0;1.3045,6.0243,0;5.2008,-4.5181,0;6.5071,-2.2697,0;-.4338,1.2544,0;.8677,-.9978,0;3.9061,4.52,0;1.3036,4.5197,0;3.8993,-3.7632,0;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 CHEMBL104120

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104120.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104120.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104120.sdf

Formula	C₂₁H₁₈N₂O₃S
MW	378.44
InChIKey	KBVATRXVOGNKMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
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	1
XLogP3	0
XLogP	6
logP	4.4964
PSA	67.35
MR	112.47
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.6602
PM7_Total_Energy_ev	-4255.61521
PM7_Electronic_Energy_ev	-34231.18106
PM7_Dipole_Debye	7.78724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.822
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	373.72
PM7_COSMO_Volue_cubic_ang	435.27
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	9.822
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-5.481
PM7_Electronigativity_ev	5.481
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	3.460189011748445
OPENEYE_Name	(1~{R})-1-benzyl-4-benzyloxy-2$l^{6},1,3-benzothiadiazine 2,2-dioxide
SMILES	c1ccc(cc1)CN2c3ccccc3C(=NS2(=O)=O)OCc4ccccc4
Canonical_SMILES	O=S1(=O)N=C(OCc2ccccc2)c2c(N1Cc1ccccc1)cccc2
InChI	1/C21H18N2O3S/c24-27(25)22-21(26-16-18-11-5-2-6-12-18)19-13-7-8-14-20(19)23(27)15-17-9-3-1-4-10-17/h1-14H,15-16H2
InChI_3D	1S/C21H18N2O3S/c24-27(25)22-21(26-16-18-11-5-2-6-12-18)19-13-7-8-14-20(19)23(27)15-17-9-3-1-4-10-17/h1-14H,15-16H2
AuxInfo	1/0/N:1,2,4,5,6,7,3,8,10,11,12,13,9,14,20,21,16,17,15,18,19,22,23,24,25,26,27/E:(3,4)(5,6)(9,10)(11,12)(24,25)/CRV:27.6/rA:45cCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;s16;s17;d19;s18s20;;;s19s21;s22s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;/rC:2.6047,6.2713,0;6.0674,-3.5179,0;;3.4722,5.7739,0;1.7372,5.7737,0;5.2015,-4.0181,0;6.0731,-2.5179,0;0,1.0057,0;.868,-.4978,0;3.4723,4.7687,0;1.7373,4.7685,0;4.3323,-3.5131,0;5.2039,-2.0129,0;.868,1.5138,0;1.736,-.0012,0;2.6049,4.2609,0;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;2.6046,6.7713,0;6.4998,-3.7691,0;-.4327,-.2506,0;3.9048,6.0246,0;1.3045,6.0243,0;5.2008,-4.5181,0;6.5071,-2.2697,0;-.4338,1.2544,0;.8677,-.9978,0;3.9061,4.52,0;1.3036,4.5197,0;3.8993,-3.7632,0;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	CHEMBL104120
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104120.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104120.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104120.sdf