CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101100 (1170)

Formula C₂₆H₂₅ClN₂O₂S

MW 465.01

InChIKey MFEDOFBOGOJDQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 3

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 0

XLogP3 0

XLogP 4.35

logP 6.28

PSA 58.65

MR 133.826

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.19789

PM7_Total_Energy_ev -4936.84112

PM7_Electronic_Energy_ev -44861.88004

PM7_Dipole_Debye 7.17216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 441.29

PM7_COSMO_Volue_cubic_ang 537.13

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.728

PM7_Global_Hardness_ev 4.364

PM7_Global_Softness_ev 0.229147571035747

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -1.091

PM7_Electrophilicity_ev 2.7173350137488543

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

SMILES c1ccc(cc1)CS(=O)(=O)N2CCC(=C3c4ccc(cc4CCc5c3nccc5)Cl)CC2

Canonical_SMILES Clc1ccc2c(c1)CCc1c(C2=C2CCN(CC2)S(=O)(=O)Cc2ccccc2)nccc1

InChI 1/C26H25ClN2O2S/c27-23-10-11-24-22(17-23)9-8-21-7-4-14-28-26(21)25(24)20-12-15-29(16-13-20)32(30,31)18-19-5-2-1-3-6-19/h1-7,10-11,14,17H,8-9,12-13,15-16,18H2

InChI_3D 1S/C26H25ClN2O2S/c27-23-10-11-24-22(17-23)9-8-21-7-4-14-28-26(21)25(24)20-12-15-29(16-13-20)32(30,31)18-19-5-2-1-3-6-19/h1-7,10-11,14,17H,8-9,12-13,15-16,18H2

AuxInfo 1/0/N:1,2,3,4,7,8,6,20,21,9,5,22,23,11,24,25,10,26,15,19,13,14,16,12,18,17,32,27,28,29,30,31/E:(2,3)(5,6)(12,13)(15,16)(30,31)/CRV:32.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;s4;s5;s6;s10d12;d7s8;s9d10;d13;s12s17;d18;s13;s14s20;s19;s19;s22;s23;s15;d11s17;s24s25;;;s26s28d29d30;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:2.8831,-9.7861,0;2.0134,-9.2924,0;3.7484,-9.2848,0;;4.4941,-1.2472,0;.7377,.6898,0;2.009,-8.2872,0;3.744,-8.2796,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;2.8743,-7.7757,0;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;2.8699,-6.7757,0;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;2.8853,-10.2861,0;1.5819,-9.545,0;4.1821,-9.5335,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;1.5742,-8.0404,0;4.1766,-8.029,0;5.8217,-1.276,0;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;2.3699,-6.7779,0;3.3699,-6.7736,0;

Duplicates CHEMBL101100

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101100.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101100.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101100.sdf

Formula	C₂₆H₂₅ClN₂O₂S
MW	465.01
InChIKey	MFEDOFBOGOJDQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	3
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	0
XLogP3	0
XLogP	4.35
logP	6.28
PSA	58.65
MR	133.826
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.19789
PM7_Total_Energy_ev	-4936.84112
PM7_Electronic_Energy_ev	-44861.88004
PM7_Dipole_Debye	7.17216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	441.29
PM7_COSMO_Volue_cubic_ang	537.13
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.728
PM7_Global_Hardness_ev	4.364
PM7_Global_Softness_ev	0.229147571035747
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-1.091
PM7_Electrophilicity_ev	2.7173350137488543
OPENEYE_Name	2-(1-benzylsulfonyl-4-piperidylidene)-13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILES	c1ccc(cc1)CS(=O)(=O)N2CCC(=C3c4ccc(cc4CCc5c3nccc5)Cl)CC2
Canonical_SMILES	Clc1ccc2c(c1)CCc1c(C2=C2CCN(CC2)S(=O)(=O)Cc2ccccc2)nccc1
InChI	1/C26H25ClN2O2S/c27-23-10-11-24-22(17-23)9-8-21-7-4-14-28-26(21)25(24)20-12-15-29(16-13-20)32(30,31)18-19-5-2-1-3-6-19/h1-7,10-11,14,17H,8-9,12-13,15-16,18H2
InChI_3D	1S/C26H25ClN2O2S/c27-23-10-11-24-22(17-23)9-8-21-7-4-14-28-26(21)25(24)20-12-15-29(16-13-20)32(30,31)18-19-5-2-1-3-6-19/h1-7,10-11,14,17H,8-9,12-13,15-16,18H2
AuxInfo	1/0/N:1,2,3,4,7,8,6,20,21,9,5,22,23,11,24,25,10,26,15,19,13,14,16,12,18,17,32,27,28,29,30,31/E:(2,3)(5,6)(12,13)(15,16)(30,31)/CRV:32.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;s4;s5;s6;s10d12;d7s8;s9d10;d13;s12s17;d18;s13;s14s20;s19;s19;s22;s23;s15;d11s17;s24s25;;;s26s28d29d30;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:2.8831,-9.7861,0;2.0134,-9.2924,0;3.7484,-9.2848,0;;4.4941,-1.2472,0;.7377,.6898,0;2.009,-8.2872,0;3.744,-8.2796,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;2.8743,-7.7757,0;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;2.8699,-6.7757,0;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;2.8853,-10.2861,0;1.5819,-9.545,0;4.1821,-9.5335,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;1.5742,-8.0404,0;4.1766,-8.029,0;5.8217,-1.276,0;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;2.3699,-6.7779,0;3.3699,-6.7736,0;
Duplicates	CHEMBL101100
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101100.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101100.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101100.sdf