CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102085 (2250)

Formula C₂₉H₂₅ClN₂O₂S

MW 501.04

InChIKey PLISDVMYAHBBIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.34

logP 7.2921

PSA 58.65

MR 145.689

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.19533

PM7_Total_Energy_ev -5305.10524

PM7_Electronic_Energy_ev -51315.80193

PM7_Dipole_Debye 7.90535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 457.79

PM7_COSMO_Volue_cubic_ang 577.64

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -5.25

PM7_Electronigativity_ev 5.25

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 3.482752084912813

OPENEYE_Name 13-chloro-2-[1-(2-naphthylsulfonyl)-4-piperidylidene]-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)N3CCC(=C4c5ccc(cc5CCc6c4nccc6)Cl)CC3

Canonical_SMILES Clc1ccc2c(c1)CCc1c(C2=C2CCN(CC2)S(=O)(=O)c2ccc3c(c2)cccc3)nccc1

InChI 1/C29H25ClN2O2S/c30-25-10-12-27-24(18-25)8-7-22-6-3-15-31-29(22)28(27)21-13-16-32(17-14-21)35(33,34)26-11-9-20-4-1-2-5-23(20)19-26/h1-6,9-12,15,18-19H,7-8,13-14,16-17H2

InChI_3D 1S/C29H25ClN2O2S/c30-25-10-12-27-24(18-25)8-7-22-6-3-15-31-29(22)28(27)21-13-16-32(17-14-21)35(33,34)26-11-9-20-4-1-2-5-23(20)19-26/h1-6,9-12,15,18-19H,7-8,13-14,16-17H2

AuxInfo 1/0/N:1,2,3,4,5,8,24,25,6,10,9,7,26,27,13,28,29,12,11,14,23,17,15,18,20,19,16,22,21,35,30,31,32,33,34/E:(13,14)(16,17)(33,34)/CRV:35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d3;d6;d7;;;s3;d4s6;d5s11s14;s7;s8;s12d16;s9d11;s10d12;d17;s16s21;d22;s17;s18s24;s23;s23;s26;s27;d13s21;s28s29;;;s19s31d32d33;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:2.0205,-10.2914,0;1.1474,-9.7921,0;;2.8834,-9.7851,0;1.1375,-8.7866,0;3.7461,-8.2787,0;4.4941,-1.2472,0;.7377,.6898,0;3.7435,-7.2739,0;5.451,-.9405,0;1.9989,-7.2825,0;4.9146,.7195,0;.2313,-.9837,0;2.8828,-8.7834,0;2.0091,-8.2853,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;2.8699,-6.7757,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;1.2003,-1.2778,0;2.8611,-4.7758,0;1.8655,-5.7801,0;3.8655,-5.7714,0;2.8655,-5.7758,0;6.6129,.3497,0;2.0232,-10.7914,0;.7162,-10.0451,0;-.4785,.1449,0;3.3174,-10.0334,0;.7034,-8.5384,0;4.1802,-8.527,0;4.3889,-1.736,0;.6239,1.1767,0;4.1756,-7.0221,0;5.8217,-1.276,0;1.5642,-7.0355,0;5.0185,1.2086,0;-.1333,-1.3258,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;

Duplicates CHEMBL102085

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102085.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102085.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102085.sdf

Formula	C₂₉H₂₅ClN₂O₂S
MW	501.04
InChIKey	PLISDVMYAHBBIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.34
logP	7.2921
PSA	58.65
MR	145.689
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.19533
PM7_Total_Energy_ev	-5305.10524
PM7_Electronic_Energy_ev	-51315.80193
PM7_Dipole_Debye	7.90535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	457.79
PM7_COSMO_Volue_cubic_ang	577.64
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-5.25
PM7_Electronigativity_ev	5.25
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	3.482752084912813
OPENEYE_Name	13-chloro-2-[1-(2-naphthylsulfonyl)-4-piperidylidene]-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)N3CCC(=C4c5ccc(cc5CCc6c4nccc6)Cl)CC3
Canonical_SMILES	Clc1ccc2c(c1)CCc1c(C2=C2CCN(CC2)S(=O)(=O)c2ccc3c(c2)cccc3)nccc1
InChI	1/C29H25ClN2O2S/c30-25-10-12-27-24(18-25)8-7-22-6-3-15-31-29(22)28(27)21-13-16-32(17-14-21)35(33,34)26-11-9-20-4-1-2-5-23(20)19-26/h1-6,9-12,15,18-19H,7-8,13-14,16-17H2
InChI_3D	1S/C29H25ClN2O2S/c30-25-10-12-27-24(18-25)8-7-22-6-3-15-31-29(22)28(27)21-13-16-32(17-14-21)35(33,34)26-11-9-20-4-1-2-5-23(20)19-26/h1-6,9-12,15,18-19H,7-8,13-14,16-17H2
AuxInfo	1/0/N:1,2,3,4,5,8,24,25,6,10,9,7,26,27,13,28,29,12,11,14,23,17,15,18,20,19,16,22,21,35,30,31,32,33,34/E:(13,14)(16,17)(33,34)/CRV:35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d3;d6;d7;;;s3;d4s6;d5s11s14;s7;s8;s12d16;s9d11;s10d12;d17;s16s21;d22;s17;s18s24;s23;s23;s26;s27;d13s21;s28s29;;;s19s31d32d33;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:2.0205,-10.2914,0;1.1474,-9.7921,0;;2.8834,-9.7851,0;1.1375,-8.7866,0;3.7461,-8.2787,0;4.4941,-1.2472,0;.7377,.6898,0;3.7435,-7.2739,0;5.451,-.9405,0;1.9989,-7.2825,0;4.9146,.7195,0;.2313,-.9837,0;2.8828,-8.7834,0;2.0091,-8.2853,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;2.8699,-6.7757,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;1.2003,-1.2778,0;2.8611,-4.7758,0;1.8655,-5.7801,0;3.8655,-5.7714,0;2.8655,-5.7758,0;6.6129,.3497,0;2.0232,-10.7914,0;.7162,-10.0451,0;-.4785,.1449,0;3.3174,-10.0334,0;.7034,-8.5384,0;4.1802,-8.527,0;4.3889,-1.736,0;.6239,1.1767,0;4.1756,-7.0221,0;5.8217,-1.276,0;1.5642,-7.0355,0;5.0185,1.2086,0;-.1333,-1.3258,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;
Duplicates	CHEMBL102085
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102085.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102085.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102085.sdf