CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105397_s0_p7 (5603)

Formula C₂₀H₂₃ClN₅O₂S

MW 432.95

InChIKey DECUJUOSPLSJPH-TUUURWMYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 3.126

PSA 77.83

MR 132.738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.588

PM7_Total_Energy_ev -4724.2406

PM7_Electronic_Energy_ev -40249.01291

PM7_Dipole_Debye 6.30984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.642

PM7_LUMO_Energy_ev -3.887

PM7_COSMO_Area_square_ang 403.82

PM7_COSMO_Volue_cubic_ang 482.09

PM7_Electron_Affinity_ev 3.887

PM7_Ionization_Energy_ev 11.642

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -7.7645

PM7_Electronigativity_ev 7.7645

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 7.774011637653127

OPENEYE_Name (3~{R})-3-[[4-(2-chlorophenyl)piperazin-1-ium-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)C[NH+]4CCN(CC4)c5ccccc5Cl

Canonical_SMILES Clc1ccccc1N1CC[NH+](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)/p+1/fC20H23ClN5O2S/h23-24H/q+1

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)/p+1/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:52cCCCCCCCCCCCCCCCCCCCCNNNNN+OOSClHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;8.1789,7.6031,0;0,1.0057,0;9.1624,7.7841,0;.8679,-.4978,0;7.8384,6.6629,0;.8679,1.5135,0;9.812,7.017,0;1.7371,0,0;8.488,5.8958,0;1.7357,1.0057,0;9.4781,6.069,0;3.4722,-.0024,0;5.0234,.501,0;8.7936,4.1923,0;7.1625,4.783,0;8.4514,3.2473,0;6.8202,3.838,0;4.4313,1.3165,0;5.9471,2.191,0;4.4307,-.3142,0;2.6037,-.4989,0;8.1475,4.9555,0;3.4726,1.0054,0;7.463,3.0655,0;1.9562,2.2766,0;3.2442,2.2783,0;2.6012,1.5124,0;10.1244,5.3058,0;-.4327,-.2506,0;7.8558,7.9847,0;-.4337,1.2544,0;9.3306,8.255,0;.8677,-.9978,0;7.3463,6.5745,0;.8679,2.0135,0;10.3038,7.1075,0;5.3951,.8354,0;5.3949,.1663,0;9.1137,4.5764,0;9.2273,3.9434,0;6.67,4.8695,0;7.1626,5.283,0;8.9441,3.1622,0;8.4541,2.7473,0;6.498,3.4557,0;6.3873,4.0882,0;4.2281,1.7733,0;5.6973,2.6241,0;6.197,1.7579,0;2.6029,-.9989,0;7.6356,2.5962,0;

Duplicates CHEMBL105397_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105397_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105397_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105397_s0_p7.sdf

Formula	C₂₀H₂₃ClN₅O₂S
MW	432.95
InChIKey	DECUJUOSPLSJPH-TUUURWMYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	3.126
PSA	77.83
MR	132.738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.588
PM7_Total_Energy_ev	-4724.2406
PM7_Electronic_Energy_ev	-40249.01291
PM7_Dipole_Debye	6.30984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.642
PM7_LUMO_Energy_ev	-3.887
PM7_COSMO_Area_square_ang	403.82
PM7_COSMO_Volue_cubic_ang	482.09
PM7_Electron_Affinity_ev	3.887
PM7_Ionization_Energy_ev	11.642
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-7.7645
PM7_Electronigativity_ev	7.7645
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	7.774011637653127
OPENEYE_Name	(3~{R})-3-[[4-(2-chlorophenyl)piperazin-1-ium-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)C[NH+]4CCN(CC4)c5ccccc5Cl
Canonical_SMILES	Clc1ccccc1N1CC[NH+](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)/p+1/fC20H23ClN5O2S/h23-24H/q+1
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)/p+1/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:52cCCCCCCCCCCCCCCCCCCCCNNNNN+OOSClHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:;8.1789,7.6031,0;0,1.0057,0;9.1624,7.7841,0;.8679,-.4978,0;7.8384,6.6629,0;.8679,1.5135,0;9.812,7.017,0;1.7371,0,0;8.488,5.8958,0;1.7357,1.0057,0;9.4781,6.069,0;3.4722,-.0024,0;5.0234,.501,0;8.7936,4.1923,0;7.1625,4.783,0;8.4514,3.2473,0;6.8202,3.838,0;4.4313,1.3165,0;5.9471,2.191,0;4.4307,-.3142,0;2.6037,-.4989,0;8.1475,4.9555,0;3.4726,1.0054,0;7.463,3.0655,0;1.9562,2.2766,0;3.2442,2.2783,0;2.6012,1.5124,0;10.1244,5.3058,0;-.4327,-.2506,0;7.8558,7.9847,0;-.4337,1.2544,0;9.3306,8.255,0;.8677,-.9978,0;7.3463,6.5745,0;.8679,2.0135,0;10.3038,7.1075,0;5.3951,.8354,0;5.3949,.1663,0;9.1137,4.5764,0;9.2273,3.9434,0;6.67,4.8695,0;7.1626,5.283,0;8.9441,3.1622,0;8.4541,2.7473,0;6.498,3.4557,0;6.3873,4.0882,0;4.2281,1.7733,0;5.6973,2.6241,0;6.197,1.7579,0;2.6029,-.9989,0;7.6356,2.5962,0;
Duplicates	CHEMBL105397_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105397_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105397_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105397_s0_p7.sdf