CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194132 (2536708)

Formula C₁₈H₁₆N₂O₄S

MW 356.4

InChIKey OFDRUIFQNAWNKT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 3.6318

PSA 98.85

MR 97.309

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.28569

PM7_Total_Energy_ev -4156.60184

PM7_Electronic_Energy_ev -30970.57687

PM7_Dipole_Debye 5.53673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -1.361

PM7_COSMO_Area_square_ang 342.73

PM7_COSMO_Volue_cubic_ang 389.92

PM7_Electron_Affinity_ev 1.361

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.17

PM7_Global_Hardness_ev 3.585

PM7_Global_Softness_ev 0.2789400278940028

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -0.89625

PM7_Electrophilicity_ev 3.4118432357043234

OPENEYE_Name 4-[[(2~{S})-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]sulfonyl]benzoic acid

SMILES c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)c4ccc(cc4)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)S(=O)(=O)N1CCc2c(C1)c1ccccc1[nH]2

InChI 1/C18H16N2O4S/c21-18(22)12-5-7-13(8-6-12)25(23,24)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2,(H,21,22)/f/h21H

InChI_3D 1S/C18H16N2O4S/c21-18(22)12-5-7-13(8-6-12)25(23,24)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2,(H,21,22)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,17,18,16,10,13,9,11,12,14,15,19,20,21,24,22,23,25/E:(5,6)(7,8)(21,22)(23,24)/F:1,2,3,6,4,5,7,8,17,18,16,10,13,9,11,12,14,15,19,20,24,21,22,23,25/E:(5,6)(7,8)(23,24)/CRV:25.6/rA:41cCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s10;s11;s14;s17;s12s14;s16s18;d15;;;s15;s13s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s24;/rC:.3065,-.9587,0;;1.2916,-1.175,0;6.2993,-4.193,0;7.5993,-3.044,0;.6786,.7423,0;5.6336,-3.4398,0;6.9336,-2.2908,0;1.9631,-.4291,0;7.2787,-3.9913,0;2.9631,-.4326,0;1.6566,.5296,0;5.9474,-2.4849,0;3.2835,.528,0;7.941,-4.7406,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;2.4666,1.122,0;4.6229,-.9863,0;7.6232,-5.6887,0;4.5358,-2.3978,0;6.0344,-1.0734,0;8.921,-4.5417,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;6.1411,-4.6673,0;8.0894,-2.9453,0;.527,1.2188,0;5.1439,-3.5407,0;7.0939,-1.8172,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;2.4659,1.622,0;9.2521,-4.9163,0;

Duplicates CHEMBL5194132

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194132.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194132.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194132.sdf

Formula	C₁₈H₁₆N₂O₄S
MW	356.4
InChIKey	OFDRUIFQNAWNKT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	3.6318
PSA	98.85
MR	97.309
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.28569
PM7_Total_Energy_ev	-4156.60184
PM7_Electronic_Energy_ev	-30970.57687
PM7_Dipole_Debye	5.53673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-1.361
PM7_COSMO_Area_square_ang	342.73
PM7_COSMO_Volue_cubic_ang	389.92
PM7_Electron_Affinity_ev	1.361
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.17
PM7_Global_Hardness_ev	3.585
PM7_Global_Softness_ev	0.2789400278940028
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-0.89625
PM7_Electrophilicity_ev	3.4118432357043234
OPENEYE_Name	4-[[(2~{S})-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]sulfonyl]benzoic acid
SMILES	c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)c4ccc(cc4)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)S(=O)(=O)N1CCc2c(C1)c1ccccc1[nH]2
InChI	1/C18H16N2O4S/c21-18(22)12-5-7-13(8-6-12)25(23,24)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2,(H,21,22)/f/h21H
InChI_3D	1S/C18H16N2O4S/c21-18(22)12-5-7-13(8-6-12)25(23,24)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,17,18,16,10,13,9,11,12,14,15,19,20,21,24,22,23,25/E:(5,6)(7,8)(21,22)(23,24)/F:1,2,3,6,4,5,7,8,17,18,16,10,13,9,11,12,14,15,19,20,24,21,22,23,25/E:(5,6)(7,8)(23,24)/CRV:25.6/rA:41cCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s10;s11;s14;s17;s12s14;s16s18;d15;;;s15;s13s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s24;/rC:.3065,-.9587,0;;1.2916,-1.175,0;6.2993,-4.193,0;7.5993,-3.044,0;.6786,.7423,0;5.6336,-3.4398,0;6.9336,-2.2908,0;1.9631,-.4291,0;7.2787,-3.9913,0;2.9631,-.4326,0;1.6566,.5296,0;5.9474,-2.4849,0;3.2835,.528,0;7.941,-4.7406,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;2.4666,1.122,0;4.6229,-.9863,0;7.6232,-5.6887,0;4.5358,-2.3978,0;6.0344,-1.0734,0;8.921,-4.5417,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;6.1411,-4.6673,0;8.0894,-2.9453,0;.527,1.2188,0;5.1439,-3.5407,0;7.0939,-1.8172,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;2.4659,1.622,0;9.2521,-4.9163,0;
Duplicates	CHEMBL5194132
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194132.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194132.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194132.sdf