CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07115 (6480)

Formula C₁₄H₁₅ClN₂O₄S₂

MW 374.86

InChIKey IPPUTOHDQOYDIL-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 4.67

PSA 114.3

MR 87.7304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.70652

PM7_Total_Energy_ev -4095.32227

PM7_Electronic_Energy_ev -28651.52103

PM7_Dipole_Debye 6.12656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.852

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 345.09

PM7_COSMO_Volue_cubic_ang 397.95

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 9.852

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -5.581

PM7_Electronigativity_ev 5.581

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 3.646401428236947

OPENEYE_Name ~{N}4-[(4-chlorophenyl)methyl]-~{N}4-methyl-benzene-1,4-disulfonamide

SMILES c1cc(ccc1CN(C)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N)Cl

Canonical_SMILES Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)S(=O)(=O)N)C

InChI 1/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)/f/h16H2

InChI_3D 1S/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)

AuxInfo 1/1/N:13,1,2,7,8,3,4,5,6,14,9,12,10,11,23,15,16,17,18,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(18,19)(20,21)/F:m/E:m/CRV:22.6,23.6/rA:38cCCCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;s9;;s13s14;;;;;s10s15d17d18;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6085,-4.5077,0;-3.476,-3.0052,0;-1.738,-4.0051,0;-2.6055,-2.5026,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.4731,-4.0052,0;-1.7321,-3,0;0,2.0104,0;.866,-2.5,0;0,-1,0;-5.2052,-5.0052,0;0,-2,0;-4.8391,-3.6392,0;-3.8391,-5.3712,0;-.366,-3.366,0;-1.366,-1.634,0;-4.3391,-4.5052,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,-5.0077,0;-3.9094,-2.7558,0;-1.3057,-4.2564,0;-2.607,-2.0026,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-2.933,0;1.116,-2.067,0;1.299,-2.75,0;-.5,-1,0;.5,-1,0;-5.6382,-4.7552,0;-5.2052,-5.5052,0;

Duplicates DB07115

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07115.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07115.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07115.sdf

Formula	C₁₄H₁₅ClN₂O₄S₂
MW	374.86
InChIKey	IPPUTOHDQOYDIL-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	4.67
PSA	114.3
MR	87.7304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.70652
PM7_Total_Energy_ev	-4095.32227
PM7_Electronic_Energy_ev	-28651.52103
PM7_Dipole_Debye	6.12656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.852
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	345.09
PM7_COSMO_Volue_cubic_ang	397.95
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	9.852
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-5.581
PM7_Electronigativity_ev	5.581
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	3.646401428236947
OPENEYE_Name	~{N}4-[(4-chlorophenyl)methyl]-~{N}4-methyl-benzene-1,4-disulfonamide
SMILES	c1cc(ccc1CN(C)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N)Cl
Canonical_SMILES	Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)S(=O)(=O)N)C
InChI	1/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)/f/h16H2
InChI_3D	1S/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)
AuxInfo	1/1/N:13,1,2,7,8,3,4,5,6,14,9,12,10,11,23,15,16,17,18,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(18,19)(20,21)/F:m/E:m/CRV:22.6,23.6/rA:38cCCCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;s9;;s13s14;;;;;s10s15d17d18;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6085,-4.5077,0;-3.476,-3.0052,0;-1.738,-4.0051,0;-2.6055,-2.5026,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.4731,-4.0052,0;-1.7321,-3,0;0,2.0104,0;.866,-2.5,0;0,-1,0;-5.2052,-5.0052,0;0,-2,0;-4.8391,-3.6392,0;-3.8391,-5.3712,0;-.366,-3.366,0;-1.366,-1.634,0;-4.3391,-4.5052,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,-5.0077,0;-3.9094,-2.7558,0;-1.3057,-4.2564,0;-2.607,-2.0026,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,-2.933,0;1.116,-2.067,0;1.299,-2.75,0;-.5,-1,0;.5,-1,0;-5.6382,-4.7552,0;-5.2052,-5.5052,0;
Duplicates	DB07115
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07115.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07115.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07115.sdf