CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105397_s0_p0 (5602)

Formula C₂₀H₂₂ClN₅O₂S

MW 431.94

InChIKey DECUJUOSPLSJPH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.9118

PSA 76.63

MR 131.776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.74523

PM7_Total_Energy_ev -4717.08126

PM7_Electronic_Energy_ev -39669.16057

PM7_Dipole_Debye 3.73013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 403.01

PM7_COSMO_Volue_cubic_ang 476.59

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -4.5915

PM7_Electronigativity_ev 4.5915

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 2.759046230859835

OPENEYE_Name (3~{S})-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,10-dihydro-2~{H}-imidazo[1,2-b][1,2,4]benzothiadiazine 5,5-dioxide

SMILES c1ccc2c(c1)NC3=NCC(N3S2(=O)=O)CN4CCN(CC4)c5ccccc5Cl

Canonical_SMILES Clc1ccccc1N1CCN(CC1)C[C@H]1CN=C2N1S(=O)(=O)c1c(N2)cccc1

InChI 1/C20H22ClN5O2S/c21-16-5-1-3-7-18(16)25-11-9-24(10-12-25)14-15-13-22-20-23-17-6-2-4-8-19(17)29(27,28)26(15)20/h1-8,15H,9-14H2,(H,22,23)/f/h23H

InChI_3D 1S/C20H22ClN5O2S/c21-16-5-1-3-7-18(16)25-11-9-24(10-12-25)14-15-13-22-20-23-17-6-2-4-8-19(17)29(27,28)26(15)20/h1-8,15H,9-14H2,(H,22,23)/t15-/m1/s1

AuxInfo 1/1/N:4,1,2,3,8,5,6,7,17,18,15,16,14,20,19,12,9,10,11,13,29,21,22,25,23,24,26,27,28/E:(9,10)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s15;s16;s14;s19;d13s14;s9s13;s10s15s16;s13s19;s17s18s20;;;s11s24d26d27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s22;/rC:;10.2843,5.6999,0;0,1.0057,0;11.1531,5.2046,0;.8679,-.4978,0;9.4181,5.2001,0;.8679,1.5135,0;11.1557,4.1994,0;1.7371,0,0;9.4208,4.1949,0;1.7357,1.0057,0;10.2896,3.6895,0;3.4722,-.0024,0;5.0234,.501,0;8.557,2.6952,0;7.6901,4.1979,0;7.6864,2.193,0;6.8195,3.6956,0;4.4313,1.3165,0;5.9471,2.191,0;4.4307,-.3142,0;2.6037,-.4989,0;8.5546,3.6952,0;3.4726,1.0054,0;6.8133,2.6907,0;1.9562,2.2766,0;3.2442,2.2783,0;2.6012,1.5124,0;10.2922,2.6895,0;-.4327,-.2506,0;10.283,6.1999,0;-.4337,1.2544,0;11.5851,5.4564,0;.8677,-.9978,0;8.9848,5.4496,0;.8679,2.0135,0;11.5901,3.9519,0;5.3951,.8354,0;5.3949,.1663,0;9.0493,2.7828,0;8.7283,2.2255,0;7.3692,4.5813,0;8.0123,4.5802,0;8.0084,1.8104,0;7.3663,1.8088,0;6.3267,3.6109,0;6.6495,4.1659,0;4.2281,1.7733,0;5.6973,2.6241,0;6.197,1.7579,0;2.6029,-.9989,0;

Duplicates CHEMBL105397_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105397_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105397_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105397_s0_p0.sdf

Formula	C₂₀H₂₂ClN₅O₂S
MW	431.94
InChIKey	DECUJUOSPLSJPH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.9118
PSA	76.63
MR	131.776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.74523
PM7_Total_Energy_ev	-4717.08126
PM7_Electronic_Energy_ev	-39669.16057
PM7_Dipole_Debye	3.73013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	403.01
PM7_COSMO_Volue_cubic_ang	476.59
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-4.5915
PM7_Electronigativity_ev	4.5915
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	2.759046230859835
OPENEYE_Name	(3~{S})-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3,10-dihydro-2~{H}-imidazo[1,2-b][1,2,4]benzothiadiazine 5,5-dioxide
SMILES	c1ccc2c(c1)NC3=NCC(N3S2(=O)=O)CN4CCN(CC4)c5ccccc5Cl
Canonical_SMILES	Clc1ccccc1N1CCN(CC1)C[C@H]1CN=C2N1S(=O)(=O)c1c(N2)cccc1
InChI	1/C20H22ClN5O2S/c21-16-5-1-3-7-18(16)25-11-9-24(10-12-25)14-15-13-22-20-23-17-6-2-4-8-19(17)29(27,28)26(15)20/h1-8,15H,9-14H2,(H,22,23)/f/h23H
InChI_3D	1S/C20H22ClN5O2S/c21-16-5-1-3-7-18(16)25-11-9-24(10-12-25)14-15-13-22-20-23-17-6-2-4-8-19(17)29(27,28)26(15)20/h1-8,15H,9-14H2,(H,22,23)/t15-/m1/s1
AuxInfo	1/1/N:4,1,2,3,8,5,6,7,17,18,15,16,14,20,19,12,9,10,11,13,29,21,22,25,23,24,26,27,28/E:(9,10)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s15;s16;s14;s19;d13s14;s9s13;s10s15s16;s13s19;s17s18s20;;;s11s24d26d27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s22;/rC:;10.2843,5.6999,0;0,1.0057,0;11.1531,5.2046,0;.8679,-.4978,0;9.4181,5.2001,0;.8679,1.5135,0;11.1557,4.1994,0;1.7371,0,0;9.4208,4.1949,0;1.7357,1.0057,0;10.2896,3.6895,0;3.4722,-.0024,0;5.0234,.501,0;8.557,2.6952,0;7.6901,4.1979,0;7.6864,2.193,0;6.8195,3.6956,0;4.4313,1.3165,0;5.9471,2.191,0;4.4307,-.3142,0;2.6037,-.4989,0;8.5546,3.6952,0;3.4726,1.0054,0;6.8133,2.6907,0;1.9562,2.2766,0;3.2442,2.2783,0;2.6012,1.5124,0;10.2922,2.6895,0;-.4327,-.2506,0;10.283,6.1999,0;-.4337,1.2544,0;11.5851,5.4564,0;.8677,-.9978,0;8.9848,5.4496,0;.8679,2.0135,0;11.5901,3.9519,0;5.3951,.8354,0;5.3949,.1663,0;9.0493,2.7828,0;8.7283,2.2255,0;7.3692,4.5813,0;8.0123,4.5802,0;8.0084,1.8104,0;7.3663,1.8088,0;6.3267,3.6109,0;6.6495,4.1659,0;4.2281,1.7733,0;5.6973,2.6241,0;6.197,1.7579,0;2.6029,-.9989,0;
Duplicates	CHEMBL105397_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105397_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105397_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105397_s0_p0.sdf