CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07312 (6727)

Formula C₁₃H₇Cl₃N₂O₃S

MW 377.63

InChIKey JCXZHFCBNFFHRC-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.7426

PSA 80.58

MR 86.1527

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.53483

PM7_Total_Energy_ev -3925.17737

PM7_Electronic_Energy_ev -26723.79712

PM7_Dipole_Debye 4.35365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.827

PM7_LUMO_Energy_ev -1.505

PM7_COSMO_Area_square_ang 308.79

PM7_COSMO_Volue_cubic_ang 368.21

PM7_Electron_Affinity_ev 1.505

PM7_Ionization_Energy_ev 9.827

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -5.666

PM7_Electronigativity_ev 5.666

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 3.8576731554914683

OPENEYE_Name 2,5-dichloro-~{N}-(5-chloro-1,3-benzoxazol-2-yl)benzenesulfonamide

SMILES c1cc(cc2c1oc(n2)NS(=O)(=O)c3cc(ccc3Cl)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)S(=O)(=O)Nc1oc2c(n1)cc(cc2)Cl)Cl

InChI 1/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)/f/h18H

InChI_3D 1S/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)

AuxInfo 1/1/N:3,2,4,1,5,6,10,11,12,7,8,9,13,20,21,22,14,15,16,17,18,19/E:(19,20)/F:m/E:m/CRV:22.6/rA:29nCCCCCCCCCCCCCNNOOOSClClClHHHHHHH/rB:d1;;d3;;;s5;s1d7;s6;s2d5;s3d6;s4d9;;s7d13;s13;;;s8s13;s9s15d16d17;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;/rC:.868,1.5138,0;0,1.0058,0;6.2804,3.9755,0;6.7856,3.1065,0;.868,-.4978,0;4.7805,3.1035,0;1.736,-.0012,0;1.736,1.0058,0;5.2857,2.2345,0;;5.2804,3.9696,0;6.2908,2.2316,0;3.2858,.5023,0;2.6938,-.3125,0;4.2858,.5024,0;5.6518,.8685,0;3.9197,1.8684,0;2.6938,1.3169,0;4.7857,1.3684,0;-.8653,-.5013,0;4.7778,4.8341,0;6.7934,1.367,0;.868,2.0138,0;-.4337,1.2545,0;6.5285,4.4096,0;7.2856,3.1095,0;.8677,-.9978,0;4.2805,3.1027,0;4.5358,.0694,0;

Duplicates DB07312

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07312.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07312.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07312.sdf

Formula	C₁₃H₇Cl₃N₂O₃S
MW	377.63
InChIKey	JCXZHFCBNFFHRC-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.7426
PSA	80.58
MR	86.1527
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.53483
PM7_Total_Energy_ev	-3925.17737
PM7_Electronic_Energy_ev	-26723.79712
PM7_Dipole_Debye	4.35365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.827
PM7_LUMO_Energy_ev	-1.505
PM7_COSMO_Area_square_ang	308.79
PM7_COSMO_Volue_cubic_ang	368.21
PM7_Electron_Affinity_ev	1.505
PM7_Ionization_Energy_ev	9.827
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-5.666
PM7_Electronigativity_ev	5.666
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	3.8576731554914683
OPENEYE_Name	2,5-dichloro-~{N}-(5-chloro-1,3-benzoxazol-2-yl)benzenesulfonamide
SMILES	c1cc(cc2c1oc(n2)NS(=O)(=O)c3cc(ccc3Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)S(=O)(=O)Nc1oc2c(n1)cc(cc2)Cl)Cl
InChI	1/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)/f/h18H
InChI_3D	1S/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)
AuxInfo	1/1/N:3,2,4,1,5,6,10,11,12,7,8,9,13,20,21,22,14,15,16,17,18,19/E:(19,20)/F:m/E:m/CRV:22.6/rA:29nCCCCCCCCCCCCCNNOOOSClClClHHHHHHH/rB:d1;;d3;;;s5;s1d7;s6;s2d5;s3d6;s4d9;;s7d13;s13;;;s8s13;s9s15d16d17;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;/rC:.868,1.5138,0;0,1.0058,0;6.2804,3.9755,0;6.7856,3.1065,0;.868,-.4978,0;4.7805,3.1035,0;1.736,-.0012,0;1.736,1.0058,0;5.2857,2.2345,0;;5.2804,3.9696,0;6.2908,2.2316,0;3.2858,.5023,0;2.6938,-.3125,0;4.2858,.5024,0;5.6518,.8685,0;3.9197,1.8684,0;2.6938,1.3169,0;4.7857,1.3684,0;-.8653,-.5013,0;4.7778,4.8341,0;6.7934,1.367,0;.868,2.0138,0;-.4337,1.2545,0;6.5285,4.4096,0;7.2856,3.1095,0;.8677,-.9978,0;4.2805,3.1027,0;4.5358,.0694,0;
Duplicates	DB07312
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07312.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07312.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07312.sdf