CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13617 (11392)

Formula C₁₄H₁₇ClN₂O₃S

MW 328.81

InChIKey VPMWFZKOWULPGT-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.9949

PSA 88.85

MR 84.2249

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.07748

PM7_Total_Energy_ev -3651.41604

PM7_Electronic_Energy_ev -25723.33438

PM7_Dipole_Debye 5.36014

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev -1.23

PM7_COSMO_Area_square_ang 314.56

PM7_COSMO_Volue_cubic_ang 357.75

PM7_Electron_Affinity_ev 1.23

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -5.4385

PM7_Electronigativity_ev 5.4385

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 3.5139933764999407

OPENEYE_Name 6-chloro-2-cyclohexyl-3-oxo-isoindoline-5-sulfonamide

SMILES c1c2c(cc(c1S(=O)(=O)N)Cl)CN(C2=O)C3CCCCC3

Canonical_SMILES O=C1N(Cc2c1cc(c(c2)Cl)S(=O)(=O)N)C1CCCCC1

InChI 1/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)/f/h16H2

InChI_3D 1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)

AuxInfo 1/1/N:9,10,11,12,13,2,1,8,4,14,3,6,5,7,21,16,15,17,18,19,20/E:(2,3)(4,5)(19,20)/F:m/E:m/CRV:21.6/rA:38nCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;;s9;s9;s10;s11;s12s13;s7s8s14;;d7;;;s5s16d18d19;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;/rC:.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5734,-.7929,0;5.634,-1.1359,0;6.7518,.1911,0;4.8652,-.4883,0;5.983,.8387,0;5.0358,.5023,0;3.2858,.5022,0;-2.3796,-1.3783,0;3.0028,-1.2637,0;-1.0131,-1.7424,0;-2.0155,-.0118,0;-1.5143,-.8771,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;7.0734,-.7943,0;6.6597,-1.2854,0;5.884,-1.5689,0;5.2507,-1.4569,0;7.003,.6234,0;7.221,.0183,0;4.6152,-.9213,0;4.395,-.3182,0;5.7355,1.2732,0;6.3672,1.1586,0;4.9509,.995,0;-2.3789,-1.8783,0;-2.813,-1.1289,0;

Duplicates DB13617

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13617.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13617.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13617.sdf

Formula	C₁₄H₁₇ClN₂O₃S
MW	328.81
InChIKey	VPMWFZKOWULPGT-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.9949
PSA	88.85
MR	84.2249
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.07748
PM7_Total_Energy_ev	-3651.41604
PM7_Electronic_Energy_ev	-25723.33438
PM7_Dipole_Debye	5.36014
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	-1.23
PM7_COSMO_Area_square_ang	314.56
PM7_COSMO_Volue_cubic_ang	357.75
PM7_Electron_Affinity_ev	1.23
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-5.4385
PM7_Electronigativity_ev	5.4385
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	3.5139933764999407
OPENEYE_Name	6-chloro-2-cyclohexyl-3-oxo-isoindoline-5-sulfonamide
SMILES	c1c2c(cc(c1S(=O)(=O)N)Cl)CN(C2=O)C3CCCCC3
Canonical_SMILES	O=C1N(Cc2c1cc(c(c2)Cl)S(=O)(=O)N)C1CCCCC1
InChI	1/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)/f/h16H2
InChI_3D	1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)
AuxInfo	1/1/N:9,10,11,12,13,2,1,8,4,14,3,6,5,7,21,16,15,17,18,19,20/E:(2,3)(4,5)(19,20)/F:m/E:m/CRV:21.6/rA:38nCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;;s9;s9;s10;s11;s12s13;s7s8s14;;d7;;;s5s16d18d19;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;/rC:.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5734,-.7929,0;5.634,-1.1359,0;6.7518,.1911,0;4.8652,-.4883,0;5.983,.8387,0;5.0358,.5023,0;3.2858,.5022,0;-2.3796,-1.3783,0;3.0028,-1.2637,0;-1.0131,-1.7424,0;-2.0155,-.0118,0;-1.5143,-.8771,0;-.8675,1.5033,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;7.0734,-.7943,0;6.6597,-1.2854,0;5.884,-1.5689,0;5.2507,-1.4569,0;7.003,.6234,0;7.221,.0183,0;4.6152,-.9213,0;4.395,-.3182,0;5.7355,1.2732,0;6.3672,1.1586,0;4.9509,.995,0;-2.3789,-1.8783,0;-2.813,-1.1289,0;
Duplicates	DB13617
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13617.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13617.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13617.sdf