CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101782 (1916)

Formula C₂₃H₂₁ClN₂O₂S₂

MW 457

InChIKey FUDGIRWCANYIMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

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 0

XLogP3 0

XLogP 4.36

logP 6.2004

PSA 86.89

MR 126.06

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.63314

PM7_Total_Energy_ev -4690.69937

PM7_Electronic_Energy_ev -41609.60147

PM7_Dipole_Debye 7.49923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 409.02

PM7_COSMO_Volue_cubic_ang 510.58

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 3.214640774061104

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

SMILES c1cc2c(nc1)C(=C3CCN(CC3)S(=O)(=O)c4cccs4)c5ccc(cc5CC2)Cl

Canonical_SMILES Clc1ccc2c(c1)CCc1c(C2=C2CCN(CC2)S(=O)(=O)c2cccs2)nccc1

InChI 1/C23H21ClN2O2S2/c24-19-7-8-20-18(15-19)6-5-17-3-1-11-25-23(17)22(20)16-9-12-26(13-10-16)30(27,28)21-4-2-14-29-21/h1-4,7-8,11,14-15H,5-6,9-10,12-13H2

InChI_3D 1S/C23H21ClN2O2S2/c24-19-7-8-20-18(15-19)6-5-17-3-1-11-25-23(17)22(20)16-9-12-26(13-10-16)30(27,28)21-4-2-14-29-21/h1-4,7-8,11,14-15H,5-6,9-10,12-13H2

AuxInfo 1/0/N:1,2,4,6,18,19,5,3,20,21,8,22,23,9,7,17,11,12,13,10,15,16,14,30,24,25,26,27,28,29/E:(9,10)(12,13)(27,28)/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNOOSSClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;s2;;s1;d2;s3;s4;s7d10;s5d7;d11;d6;s10s14;d16;s11;s12s18;s17;s17;s20;s21;d8s14;s22s23;;;s9s15;s15s25d26d27;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;3.3782,-8.316,0;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;3.6821,-7.3617,0;4.9146,.7195,0;.2313,-.9837,0;2.3783,-8.3191,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;2.8699,-6.7757,0;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;2.0603,-7.3706,0;2.8655,-5.7758,0;6.6129,.3497,0;-.4785,.1449,0;3.6739,-8.7192,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;4.157,-7.205,0;5.0185,1.2086,0;-.1333,-1.3258,0;2.0869,-8.7255,0;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 CHEMBL101782

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101782.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101782.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101782.sdf

Formula	C₂₃H₂₁ClN₂O₂S₂
MW	457
InChIKey	FUDGIRWCANYIMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
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	0
XLogP3	0
XLogP	4.36
logP	6.2004
PSA	86.89
MR	126.06
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.63314
PM7_Total_Energy_ev	-4690.69937
PM7_Electronic_Energy_ev	-41609.60147
PM7_Dipole_Debye	7.49923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	409.02
PM7_COSMO_Volue_cubic_ang	510.58
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	3.214640774061104
OPENEYE_Name	13-chloro-2-[1-(2-thienylsulfonyl)-4-piperidylidene]-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILES	c1cc2c(nc1)C(=C3CCN(CC3)S(=O)(=O)c4cccs4)c5ccc(cc5CC2)Cl
Canonical_SMILES	Clc1ccc2c(c1)CCc1c(C2=C2CCN(CC2)S(=O)(=O)c2cccs2)nccc1
InChI	1/C23H21ClN2O2S2/c24-19-7-8-20-18(15-19)6-5-17-3-1-11-25-23(17)22(20)16-9-12-26(13-10-16)30(27,28)21-4-2-14-29-21/h1-4,7-8,11,14-15H,5-6,9-10,12-13H2
InChI_3D	1S/C23H21ClN2O2S2/c24-19-7-8-20-18(15-19)6-5-17-3-1-11-25-23(17)22(20)16-9-12-26(13-10-16)30(27,28)21-4-2-14-29-21/h1-4,7-8,11,14-15H,5-6,9-10,12-13H2
AuxInfo	1/0/N:1,2,4,6,18,19,5,3,20,21,8,22,23,9,7,17,11,12,13,10,15,16,14,30,24,25,26,27,28,29/E:(9,10)(12,13)(27,28)/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNOOSSClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;s2;;s1;d2;s3;s4;s7d10;s5d7;d11;d6;s10s14;d16;s11;s12s18;s17;s17;s20;s21;d8s14;s22s23;;;s9s15;s15s25d26d27;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;3.3782,-8.316,0;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;3.6821,-7.3617,0;4.9146,.7195,0;.2313,-.9837,0;2.3783,-8.3191,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;2.8699,-6.7757,0;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;2.0603,-7.3706,0;2.8655,-5.7758,0;6.6129,.3497,0;-.4785,.1449,0;3.6739,-8.7192,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;4.157,-7.205,0;5.0185,1.2086,0;-.1333,-1.3258,0;2.0869,-8.7255,0;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	CHEMBL101782
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101782.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101782.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101782.sdf