CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08488 (8096)

Formula C₁₈H₁₇ClN₄O₃S₂

MW 436.93

InChIKey PLWVUIRWJVKSSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 3.8793

PSA 122.99

MR 118.266

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.2778

PM7_Total_Energy_ev -4689.83709

PM7_Electronic_Energy_ev -36400.92847

PM7_Dipole_Debye 8.85275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -1.919

PM7_COSMO_Area_square_ang 407.2

PM7_COSMO_Volue_cubic_ang 465.96

PM7_Electron_Affinity_ev 1.919

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 6.952

PM7_Global_Hardness_ev 3.476

PM7_Global_Softness_ev 0.28768699654775604

PM7_Chemical_Potential_ev -5.395

PM7_Electronigativity_ev 5.395

PM7_Back_Donation_Energy_ev -0.869

PM7_Electrophilicity_ev 4.1867124568469505

OPENEYE_Name (4~{R})-4-[(~{E})-2-(5-chloro-2-thienyl)vinyl]sulfonyl-1-(1~{H}-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one

SMILES c1cc(sc1C=CS(=O)(=O)N2CC(=O)N(CC2)Cc3cc4cnccc4[nH]3)Cl

Canonical_SMILES O=C1CN(CCN1Cc1cc2c([nH]1)ccnc2)S(=O)(=O)/C=C/c1ccc(s1)Cl

InChI 1/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2

InChI_3D 1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+

AuxInfo 1/0/N:1,2,3,13,5,16,17,14,4,6,18,15,7,10,9,8,11,12,28,19,20,21,22,23,24,25,26,27/E:(25,26)/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCCNNNNOOOSSClHHHHHHHHHHHHHHHHH/rB:s1;;;d3;;s4s6;s3d7;d1;d4;d2;;s9;w13;s12;;s16;s10;s5d6;s8s10;s12s16s18;s15s17;d12;;;s9s11;s14s22d24d25;s11;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:11.3813,-.4478,0;12.3339,-.1387,0;.868,.5079,0;2.6938,-1.3184,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;10.7959,.3629,0;3.2858,-.5036,0;12.3366,.8629,0;5.7833,.3639,0;9.7959,.3628,0;9.296,-.5033,0;6.7884,.364,0;5.7834,-1.3709,0;6.7885,-1.3708,0;4.2858,-.5035,0;0,-1.0058,0;2.6938,.311,0;5.2858,-.5035,0;7.296,-.5034,0;5.2821,1.2292,0;8.2961,-1.5033,0;8.2959,.4967,0;11.3815,1.174,0;8.296,-.5033,0;13.1467,1.4492,0;11.226,-.9231,0;12.7379,-.4332,0;.868,1.0079,0;2.8483,-1.7939,0;-.4337,.2487,0;.8677,-2.0037,0;9.5459,.7958,0;9.546,-.9363,0;6.7006,.8562,0;7.2576,.5368,0;5.8698,-1.8633,0;5.3133,-1.541,0;7.2577,-1.5436,0;6.7008,-1.863,0;4.2858,-.0035,0;4.2858,-1.0035,0;2.8483,.7865,0;

Duplicates DB08488

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08488.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08488.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08488.sdf

Formula	C₁₈H₁₇ClN₄O₃S₂
MW	436.93
InChIKey	PLWVUIRWJVKSSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	3.8793
PSA	122.99
MR	118.266
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.2778
PM7_Total_Energy_ev	-4689.83709
PM7_Electronic_Energy_ev	-36400.92847
PM7_Dipole_Debye	8.85275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-1.919
PM7_COSMO_Area_square_ang	407.2
PM7_COSMO_Volue_cubic_ang	465.96
PM7_Electron_Affinity_ev	1.919
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	6.952
PM7_Global_Hardness_ev	3.476
PM7_Global_Softness_ev	0.28768699654775604
PM7_Chemical_Potential_ev	-5.395
PM7_Electronigativity_ev	5.395
PM7_Back_Donation_Energy_ev	-0.869
PM7_Electrophilicity_ev	4.1867124568469505
OPENEYE_Name	(4~{R})-4-[(~{E})-2-(5-chloro-2-thienyl)vinyl]sulfonyl-1-(1~{H}-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
SMILES	c1cc(sc1C=CS(=O)(=O)N2CC(=O)N(CC2)Cc3cc4cnccc4[nH]3)Cl
Canonical_SMILES	O=C1CN(CCN1Cc1cc2c([nH]1)ccnc2)S(=O)(=O)/C=C/c1ccc(s1)Cl
InChI	1/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2
InChI_3D	1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+
AuxInfo	1/0/N:1,2,3,13,5,16,17,14,4,6,18,15,7,10,9,8,11,12,28,19,20,21,22,23,24,25,26,27/E:(25,26)/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCCNNNNOOOSSClHHHHHHHHHHHHHHHHH/rB:s1;;;d3;;s4s6;s3d7;d1;d4;d2;;s9;w13;s12;;s16;s10;s5d6;s8s10;s12s16s18;s15s17;d12;;;s9s11;s14s22d24d25;s11;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:11.3813,-.4478,0;12.3339,-.1387,0;.868,.5079,0;2.6938,-1.3184,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;10.7959,.3629,0;3.2858,-.5036,0;12.3366,.8629,0;5.7833,.3639,0;9.7959,.3628,0;9.296,-.5033,0;6.7884,.364,0;5.7834,-1.3709,0;6.7885,-1.3708,0;4.2858,-.5035,0;0,-1.0058,0;2.6938,.311,0;5.2858,-.5035,0;7.296,-.5034,0;5.2821,1.2292,0;8.2961,-1.5033,0;8.2959,.4967,0;11.3815,1.174,0;8.296,-.5033,0;13.1467,1.4492,0;11.226,-.9231,0;12.7379,-.4332,0;.868,1.0079,0;2.8483,-1.7939,0;-.4337,.2487,0;.8677,-2.0037,0;9.5459,.7958,0;9.546,-.9363,0;6.7006,.8562,0;7.2576,.5368,0;5.8698,-1.8633,0;5.3133,-1.541,0;7.2577,-1.5436,0;6.7008,-1.863,0;4.2858,-.0035,0;4.2858,-1.0035,0;2.8483,.7865,0;
Duplicates	DB08488
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08488.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08488.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08488.sdf