CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100288 (309)

Formula C₂₁H₂₃ClN₂O₂S

MW 402.94

InChIKey MRVDHPOBOZPWHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 2

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 3.05

logP 5.0997

PSA 58.65

MR 114.146

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.80599

PM7_Total_Energy_ev -4296.12989

PM7_Electronic_Energy_ev -36657.4897

PM7_Dipole_Debye 7.32266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 382.61

PM7_COSMO_Volue_cubic_ang 462.32

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.754

PM7_Global_Hardness_ev 4.377

PM7_Global_Softness_ev 0.2284669865204478

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -1.09425

PM7_Electrophilicity_ev 2.7148303632625086

OPENEYE_Name 13-chloro-2-(1-ethylsulfonyl-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)CC)c4ccc(cc4CC2)Cl

Canonical_SMILES CCS(=O)(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1

InChI 1/C21H23ClN2O2S/c1-2-27(25,26)24-12-9-15(10-13-24)20-19-8-7-18(22)14-17(19)6-5-16-4-3-11-23-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3

InChI_3D 1S/C21H23ClN2O2S/c1-2-27(25,26)24-12-9-15(10-13-24)20-19-8-7-18(22)14-17(19)6-5-16-4-3-11-23-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3

AuxInfo 1/0/N:20,21,1,3,14,15,4,2,16,17,6,18,19,5,13,8,9,10,7,12,11,27,22,23,24,25,26/E:(9,10)(12,13)(25,26)/CRV:27.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s5d7;s4d5;d8;s7s11;d12;s8;s9s14;s13;s13;s16;s17;;s20;d6s11;s18s19;;;s21s23d24d25;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;/rC:;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.849,-2.0154,0;2.3292,1.193,0;3.3333,1.1944,0;3.7187,-2.5091,0;1.9837,-2.5167,0;3.7231,-3.5143,0;1.9881,-3.5219,0;2.871,-7.0257,0;2.8666,-6.0258,0;1.2003,-1.2778,0;2.8578,-4.0258,0;1.8622,-5.0301,0;3.8622,-5.0214,0;2.8622,-5.0258,0;6.6129,.3497,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;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;3.8867,-2.0382,0;4.2115,-2.5933,0;1.4916,-2.6052,0;1.8115,-2.0473,0;4.2149,-3.4243,0;3.898,-3.9827,0;1.8173,-3.9918,0;1.4955,-3.4362,0;3.371,-7.0235,0;2.371,-7.0279,0;2.8732,-7.5257,0;2.3666,-6.0279,0;3.3666,-6.0236,0;

Duplicates CHEMBL100288

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100288.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100288.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100288.sdf

Formula	C₂₁H₂₃ClN₂O₂S
MW	402.94
InChIKey	MRVDHPOBOZPWHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	2
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	3.05
logP	5.0997
PSA	58.65
MR	114.146
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.80599
PM7_Total_Energy_ev	-4296.12989
PM7_Electronic_Energy_ev	-36657.4897
PM7_Dipole_Debye	7.32266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	382.61
PM7_COSMO_Volue_cubic_ang	462.32
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.754
PM7_Global_Hardness_ev	4.377
PM7_Global_Softness_ev	0.2284669865204478
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-1.09425
PM7_Electrophilicity_ev	2.7148303632625086
OPENEYE_Name	13-chloro-2-(1-ethylsulfonyl-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)CC)c4ccc(cc4CC2)Cl
Canonical_SMILES	CCS(=O)(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1
InChI	1/C21H23ClN2O2S/c1-2-27(25,26)24-12-9-15(10-13-24)20-19-8-7-18(22)14-17(19)6-5-16-4-3-11-23-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
InChI_3D	1S/C21H23ClN2O2S/c1-2-27(25,26)24-12-9-15(10-13-24)20-19-8-7-18(22)14-17(19)6-5-16-4-3-11-23-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
AuxInfo	1/0/N:20,21,1,3,14,15,4,2,16,17,6,18,19,5,13,8,9,10,7,12,11,27,22,23,24,25,26/E:(9,10)(12,13)(25,26)/CRV:27.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s5d7;s4d5;d8;s7s11;d12;s8;s9s14;s13;s13;s16;s17;;s20;d6s11;s18s19;;;s21s23d24d25;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;/rC:;4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.849,-2.0154,0;2.3292,1.193,0;3.3333,1.1944,0;3.7187,-2.5091,0;1.9837,-2.5167,0;3.7231,-3.5143,0;1.9881,-3.5219,0;2.871,-7.0257,0;2.8666,-6.0258,0;1.2003,-1.2778,0;2.8578,-4.0258,0;1.8622,-5.0301,0;3.8622,-5.0214,0;2.8622,-5.0258,0;6.6129,.3497,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;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;3.8867,-2.0382,0;4.2115,-2.5933,0;1.4916,-2.6052,0;1.8115,-2.0473,0;4.2149,-3.4243,0;3.898,-3.9827,0;1.8173,-3.9918,0;1.4955,-3.4362,0;3.371,-7.0235,0;2.371,-7.0279,0;2.8732,-7.5257,0;2.3666,-6.0279,0;3.3666,-6.0236,0;
Duplicates	CHEMBL100288
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100288.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100288.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100288.sdf