CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31269_s0 (9259)

Formula C₁₄H₁₄ClN₃O₄S₂

MW 387.86

InChIKey BWSSMIJUDVUASQ-ZHLVXTBQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 4.5887

PSA 135.12

MR 96.8708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.57844

PM7_Total_Energy_ev -4268.47464

PM7_Electronic_Energy_ev -31359.25426

PM7_Dipole_Debye 8.52479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 337.33

PM7_COSMO_Volue_cubic_ang 393.73

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -5.3845

PM7_Electronigativity_ev 5.3845

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 3.369301597908193

OPENEYE_Name (3~{R})-3-benzyl-6-chloro-1,1-dioxo-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

SMILES c1ccc(cc1)CC2Nc3cc(c(cc3S(=O)(=O)N2)S(=O)(=O)N)Cl

Canonical_SMILES Clc1cc2N[C@@H](Cc3ccccc3)NS(=O)(=O)c2cc1S(=O)(=O)N

InChI 1/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20)/f/h16H2

InChI_3D 1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20)/t14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,14,6,7,8,12,9,11,10,13,24,17,15,16,20,21,18,19,23,22/E:(2,3)(4,5)(19,20)(21,22)/F:m/E:m/CRV:23.6,24.6/rA:38cCCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s7;s6d11;;s8s13;s9s13;s13;;;;;;s10s16d18d19;s11s17d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s15;s16;s17;s17;/rC:8.166,.8127,0;7.8246,-.1273,0;7.5271,1.582,0;6.8343,-.2997,0;6.5368,1.4096,0;.868,-.4978,0;.868,1.5138,0;6.1854,.4679,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;3.4761,-.0036,0;5.2002,.2965,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.735,2.0005,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.3649,.6356,0;-.3701,2.3706,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;8.6586,.8984,0;8.1457,-.5106,0;7.6998,2.0512,0;6.6636,-.7696,0;6.2174,1.7943,0;.8677,-.9978,0;.8678,2.0138,0;3.6456,-.474,0;5.2859,-.1961,0;5.1144,.7891,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.1673,1.7492,0;-1.7365,2.5005,0;

Duplicates ChEBI31269_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31269_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31269_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31269_s0.sdf

Formula	C₁₄H₁₄ClN₃O₄S₂
MW	387.86
InChIKey	BWSSMIJUDVUASQ-ZHLVXTBQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	4.5887
PSA	135.12
MR	96.8708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.57844
PM7_Total_Energy_ev	-4268.47464
PM7_Electronic_Energy_ev	-31359.25426
PM7_Dipole_Debye	8.52479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	337.33
PM7_COSMO_Volue_cubic_ang	393.73
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-5.3845
PM7_Electronigativity_ev	5.3845
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	3.369301597908193
OPENEYE_Name	(3~{R})-3-benzyl-6-chloro-1,1-dioxo-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
SMILES	c1ccc(cc1)CC2Nc3cc(c(cc3S(=O)(=O)N2)S(=O)(=O)N)Cl
Canonical_SMILES	Clc1cc2N[C@@H](Cc3ccccc3)NS(=O)(=O)c2cc1S(=O)(=O)N
InChI	1/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20)/f/h16H2
InChI_3D	1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20)/t14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,14,6,7,8,12,9,11,10,13,24,17,15,16,20,21,18,19,23,22/E:(2,3)(4,5)(19,20)(21,22)/F:m/E:m/CRV:23.6,24.6/rA:38cCCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s7;s6d11;;s8s13;s9s13;s13;;;;;;s10s16d18d19;s11s17d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s14;s15;s16;s17;s17;/rC:8.166,.8127,0;7.8246,-.1273,0;7.5271,1.582,0;6.8343,-.2997,0;6.5368,1.4096,0;.868,-.4978,0;.868,1.5138,0;6.1854,.4679,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;3.4761,-.0036,0;5.2002,.2965,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.735,2.0005,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.3649,.6356,0;-.3701,2.3706,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;8.6586,.8984,0;8.1457,-.5106,0;7.6998,2.0512,0;6.6636,-.7696,0;6.2174,1.7943,0;.8677,-.9978,0;.8678,2.0138,0;3.6456,-.474,0;5.2859,-.1961,0;5.1144,.7891,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.1673,1.7492,0;-1.7365,2.5005,0;
Duplicates	ChEBI31269_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31269_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31269_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31269_s0.sdf