CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191754 (2534092)

Formula C₁₇H₁₅BrN₂O₂S

MW 391.28

InChIKey IMTPRPCQSXZDDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.6961

PSA 61.55

MR 98.0497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.89983

PM7_Total_Energy_ev -3651.75285

PM7_Electronic_Energy_ev -27174.94343

PM7_Dipole_Debye 5.89258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 335.68

PM7_COSMO_Volue_cubic_ang 382.79

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -4.7185

PM7_Electronigativity_ev 4.7185

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 2.9508604705102717

OPENEYE_Name (2~{S})-2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

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

Canonical_SMILES Brc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)c1ccccc1[nH]2

InChI 1/C17H15BrN2O2S/c18-12-5-7-13(8-6-12)23(21,22)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2

InChI_3D 1S/C17H15BrN2O2S/c18-12-5-7-13(8-6-12)23(21,22)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,16,17,15,13,12,9,10,11,14,23,18,19,20,21,22/E:(5,6)(7,8)(21,22)/CRV:23.6/rA:38cCCCCCCCCCCCCCCCCCNNOOSBrHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;d4s9;s5d6;s7d8;d10;s10;s14;s16;s11s14;s15s17;;;s12s19d20d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;6.9269,-2.2832,0;5.6268,-3.4322,0;7.5925,-3.0364,0;6.2925,-4.1853,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;5.9474,-2.4849,0;7.2787,-3.9913,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;2.4666,1.122,0;4.6229,-.9863,0;4.5358,-2.3978,0;6.0344,-1.0734,0;5.2851,-1.7356,0;7.941,-4.7406,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;7.0851,-1.8089,0;5.1367,-3.5309,0;8.0822,-2.9355,0;6.1322,-4.659,0;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;

Duplicates CHEMBL5191754

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191754.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191754.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191754.sdf

Formula	C₁₇H₁₅BrN₂O₂S
MW	391.28
InChIKey	IMTPRPCQSXZDDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.6961
PSA	61.55
MR	98.0497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.89983
PM7_Total_Energy_ev	-3651.75285
PM7_Electronic_Energy_ev	-27174.94343
PM7_Dipole_Debye	5.89258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	335.68
PM7_COSMO_Volue_cubic_ang	382.79
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-4.7185
PM7_Electronigativity_ev	4.7185
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	2.9508604705102717
OPENEYE_Name	(2~{S})-2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILES	c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)c4ccc(cc4)Br
Canonical_SMILES	Brc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)c1ccccc1[nH]2
InChI	1/C17H15BrN2O2S/c18-12-5-7-13(8-6-12)23(21,22)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2
InChI_3D	1S/C17H15BrN2O2S/c18-12-5-7-13(8-6-12)23(21,22)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,16,17,15,13,12,9,10,11,14,23,18,19,20,21,22/E:(5,6)(7,8)(21,22)/CRV:23.6/rA:38cCCCCCCCCCCCCCCCCCNNOOSBrHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;d4s9;s5d6;s7d8;d10;s10;s14;s16;s11s14;s15s17;;;s12s19d20d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;6.9269,-2.2832,0;5.6268,-3.4322,0;7.5925,-3.0364,0;6.2925,-4.1853,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;5.9474,-2.4849,0;7.2787,-3.9913,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;2.4666,1.122,0;4.6229,-.9863,0;4.5358,-2.3978,0;6.0344,-1.0734,0;5.2851,-1.7356,0;7.941,-4.7406,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;7.0851,-1.8089,0;5.1367,-3.5309,0;8.0822,-2.9355,0;6.1322,-4.659,0;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;
Duplicates	CHEMBL5191754
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191754.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191754.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191754.sdf