CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3602 (1394)

Formula C₆H₈ClN₃O₄S₂

MW 285.72

InChIKey IHJCXVZDYSXXFT-IUIWLCSJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 3.3604

PSA 163.1

MR 57.8452

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.07415

PM7_Total_Energy_ev -3205.43857

PM7_Electronic_Energy_ev -18453.82063

PM7_Dipole_Debye 3.59769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 244.03

PM7_COSMO_Volue_cubic_ang 264.82

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -5.3005

PM7_Electronigativity_ev 5.3005

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 3.2680353902524137

OPENEYE_Name 4-amino-6-chloro-benzene-1,3-disulfonamide

SMILES c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N

Canonical_SMILES Nc1cc(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N

InChI 1/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)/f/h9-10H2

InChI_3D 1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)

AuxInfo 1/1/N:1,2,6,3,5,4,16,7,9,8,12,13,10,11,15,14/E:(11,12)(13,14)/F:m/E:m/CRV:15.6,16.6/rA:24nCCCCCCNNNOOOOSSClHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s3;;;;;;;s4s8d10d11;s5s9d12d13;s6;s1;s2;s7;s7;s8;s8;s9;s9;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;0,-2.75,0;-2.6025,2.4976,0;1,-1.75,0;-1,-1.75,0;-2.2324,1.1326,0;-1.2376,2.8676,0;0,-1.75,0;-1.735,2.0001,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;1.7321,-.5038,0;2.1662,.2456,0;.433,-3,0;-.433,-3,0;-3.0348,2.2463,0;-2.604,2.9976,0;

Duplicates ChEBI3602

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3602.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3602.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3602.sdf

Formula	C₆H₈ClN₃O₄S₂
MW	285.72
InChIKey	IHJCXVZDYSXXFT-IUIWLCSJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	3.3604
PSA	163.1
MR	57.8452
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.07415
PM7_Total_Energy_ev	-3205.43857
PM7_Electronic_Energy_ev	-18453.82063
PM7_Dipole_Debye	3.59769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	244.03
PM7_COSMO_Volue_cubic_ang	264.82
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-5.3005
PM7_Electronigativity_ev	5.3005
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	3.2680353902524137
OPENEYE_Name	4-amino-6-chloro-benzene-1,3-disulfonamide
SMILES	c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N
Canonical_SMILES	Nc1cc(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N
InChI	1/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)/f/h9-10H2
InChI_3D	1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)
AuxInfo	1/1/N:1,2,6,3,5,4,16,7,9,8,12,13,10,11,15,14/E:(11,12)(13,14)/F:m/E:m/CRV:15.6,16.6/rA:24nCCCCCCNNNOOOOSSClHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s3;;;;;;;s4s8d10d11;s5s9d12d13;s6;s1;s2;s7;s7;s8;s8;s9;s9;/rC:.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;0,-2.75,0;-2.6025,2.4976,0;1,-1.75,0;-1,-1.75,0;-2.2324,1.1326,0;-1.2376,2.8676,0;0,-1.75,0;-1.735,2.0001,0;0,3.0104,0;1.3012,1.7514,0;-1.3001,.2469,0;1.7321,-.5038,0;2.1662,.2456,0;.433,-3,0;-.433,-3,0;-3.0348,2.2463,0;-2.604,2.9976,0;
Duplicates	ChEBI3602
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3602.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3602.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3602.sdf