CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02866 (3140)

Formula C₁₂H₁₄N₂O₂S

MW 250.31

InChIKey TYNBFJJKZPTRKS-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 3.3343

PSA 71.78

MR 69.1494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.31844

PM7_Total_Energy_ev -2801.80874

PM7_Electronic_Energy_ev -18224.49724

PM7_Dipole_Debye 3.78836

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 257.69

PM7_COSMO_Volue_cubic_ang 284.06

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 3.097264820592824

OPENEYE_Name 5-(dimethylamino)naphthalene-1-sulfonamide

SMILES c1cc2c(cccc2S(=O)(=O)N)c(c1)N(C)C

Canonical_SMILES CN(c1cccc2c1cccc2S(=O)(=O)N)C

InChI 1/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)/f/h13H2

InChI_3D 1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)

AuxInfo 1/1/N:11,12,1,2,4,3,5,6,7,8,9,10,13,14,15,16,17/E:(1,2)(15,16)/F:m/E:m/CRV:17.6/rA:31nCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;s9s11s12;;;s10s13d15d16;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;1.7334,-1.9981,0;.0014,-1.9975,0;2.5939,4.2624,0;.8676,-1.4978,0;3.5965,3.2651,0;1.5965,3.2597,0;2.5965,3.2624,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.4317,-2.2474,0;3.0262,4.5135,0;2.1602,4.5112,0;

Duplicates DB02866

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02866.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02866.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02866.sdf

Formula	C₁₂H₁₄N₂O₂S
MW	250.31
InChIKey	TYNBFJJKZPTRKS-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	3.3343
PSA	71.78
MR	69.1494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.31844
PM7_Total_Energy_ev	-2801.80874
PM7_Electronic_Energy_ev	-18224.49724
PM7_Dipole_Debye	3.78836
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	257.69
PM7_COSMO_Volue_cubic_ang	284.06
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	3.097264820592824
OPENEYE_Name	5-(dimethylamino)naphthalene-1-sulfonamide
SMILES	c1cc2c(cccc2S(=O)(=O)N)c(c1)N(C)C
Canonical_SMILES	CN(c1cccc2c1cccc2S(=O)(=O)N)C
InChI	1/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)/f/h13H2
InChI_3D	1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)
AuxInfo	1/1/N:11,12,1,2,4,3,5,6,7,8,9,10,13,14,15,16,17/E:(1,2)(15,16)/F:m/E:m/CRV:17.6/rA:31nCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;s9s11s12;;;s10s13d15d16;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;1.7334,-1.9981,0;.0014,-1.9975,0;2.5939,4.2624,0;.8676,-1.4978,0;3.5965,3.2651,0;1.5965,3.2597,0;2.5965,3.2624,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;1.9836,-1.5651,0;2.1664,-2.2482,0;1.4833,-2.431,0;.2512,-2.4306,0;-.2485,-1.5644,0;-.4317,-2.2474,0;3.0262,4.5135,0;2.1602,4.5112,0;
Duplicates	DB02866
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02866.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02866.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02866.sdf