CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07997_p0 (7511)

Formula C₁₂H₁₅N₃O₂S

MW 265.33

InChIKey PJWUXKNZVMEPPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 2.5951

PSA 79.47

MR 70.0544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.18518

PM7_Total_Energy_ev -3001.35545

PM7_Electronic_Energy_ev -19913.71137

PM7_Dipole_Debye 4.07951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -1.615

PM7_COSMO_Area_square_ang 277.38

PM7_COSMO_Volue_cubic_ang 303.6

PM7_Electron_Affinity_ev 1.615

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -5.4795

PM7_Electronigativity_ev 5.4795

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 3.8847095678613015

OPENEYE_Name ~{N}-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide

SMILES c1cc2cnccc2c(c1)S(=O)(=O)NCCNC

Canonical_SMILES CNCCNS(=O)(=O)c1cccc2c1ccnc2

InChI 1/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3

InChI_3D 1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,11,12,6,7,8,9,14,13,15,16,17,18/E:(16,17)/CRV:18.6/rA:33nCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2s6;s4d7;d3s8;;;s11;s5d6;s10s11;s12;;;s9s15d16d17;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s14;s15;/rC:0,1.0089,0;.8707,1.5185,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;-2.5902,-3.503,0;-.8581,-3.5011,0;.0073,-3.0002,0;3.4848,1.0014,0;-1.7236,-4.0021,0;.8728,-2.4993,0;1.8718,-1.4982,0;-.1282,-1.5004,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-2.8397,-3.9363,0;-2.3407,-3.0697,0;-3.0235,-3.2535,0;-.6077,-3.9339,0;-1.1086,-3.0684,0;-.2431,-2.5675,0;.2578,-3.433,0;-1.7231,-4.5021,0;1.3061,-2.7488,0;

Duplicates DB07997_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07997_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07997_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07997_p0.sdf

Formula	C₁₂H₁₅N₃O₂S
MW	265.33
InChIKey	PJWUXKNZVMEPPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	2.5951
PSA	79.47
MR	70.0544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.18518
PM7_Total_Energy_ev	-3001.35545
PM7_Electronic_Energy_ev	-19913.71137
PM7_Dipole_Debye	4.07951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-1.615
PM7_COSMO_Area_square_ang	277.38
PM7_COSMO_Volue_cubic_ang	303.6
PM7_Electron_Affinity_ev	1.615
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-5.4795
PM7_Electronigativity_ev	5.4795
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	3.8847095678613015
OPENEYE_Name	~{N}-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide
SMILES	c1cc2cnccc2c(c1)S(=O)(=O)NCCNC
Canonical_SMILES	CNCCNS(=O)(=O)c1cccc2c1ccnc2
InChI	1/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3
InChI_3D	1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,11,12,6,7,8,9,14,13,15,16,17,18/E:(16,17)/CRV:18.6/rA:33nCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2s6;s4d7;d3s8;;;s11;s5d6;s10s11;s12;;;s9s15d16d17;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s14;s15;/rC:0,1.0089,0;.8707,1.5185,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;-2.5902,-3.503,0;-.8581,-3.5011,0;.0073,-3.0002,0;3.4848,1.0014,0;-1.7236,-4.0021,0;.8728,-2.4993,0;1.8718,-1.4982,0;-.1282,-1.5004,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-2.8397,-3.9363,0;-2.3407,-3.0697,0;-3.0235,-3.2535,0;-.6077,-3.9339,0;-1.1086,-3.0684,0;-.2431,-2.5675,0;.2578,-3.433,0;-1.7231,-4.5021,0;1.3061,-2.7488,0;
Duplicates	DB07997_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07997_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07997_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07997_p0.sdf