CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01581 (1808)

Formula C₁₁H₁₂N₄O₂S

MW 264.3

InChIKey QPPBRPIAZZHUNT-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 2.903

PSA 106.35

MR 68.5161

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.41209

PM7_Total_Energy_ev -3024.71768

PM7_Electronic_Energy_ev -19716.85754

PM7_Dipole_Debye 9.29298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 262.08

PM7_COSMO_Volue_cubic_ang 291.56

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 2.7363265695870136

OPENEYE_Name 4-amino-~{N}-(4-methylpyrimidin-2-yl)benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2nccc(n2)C

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C

InChI 1/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/f/h15H

InChI_3D 1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

AuxInfo 1/1/N:11,1,2,3,4,5,6,9,7,8,10,14,12,13,15,16,17,18/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:18.6/rA:30nCCCCCCCCCCCNNNNOOSHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;;s9;s6d10;d9s10;s7;s10;;;s8s15d16d17;s1;s2;s3;s4;s5;s6;s11;s11;s11;s14;s14;s15;/rC:3.4799,5.013,0;1.7449,5.018,0;3.477,4.0078,0;1.742,4.0128,0;;0,1.0051,0;2.6139,5.513,0;2.608,3.5026,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.513,0;2.6023,1.5026,0;3.6052,2.4997,0;1.6052,2.5055,0;2.6052,2.5026,0;3.9133,5.2623,0;1.313,5.2699,0;3.91,3.7578,0;1.3076,3.7653,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.1845,6.7642,0;3.0505,6.7617,0;3.0346,1.2513,0;

Duplicates DB01581

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01581.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01581.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01581.sdf

Formula	C₁₁H₁₂N₄O₂S
MW	264.3
InChIKey	QPPBRPIAZZHUNT-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	2.903
PSA	106.35
MR	68.5161
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.41209
PM7_Total_Energy_ev	-3024.71768
PM7_Electronic_Energy_ev	-19716.85754
PM7_Dipole_Debye	9.29298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	262.08
PM7_COSMO_Volue_cubic_ang	291.56
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	2.7363265695870136
OPENEYE_Name	4-amino-~{N}-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2nccc(n2)C
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C
InChI	1/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/f/h15H
InChI_3D	1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
AuxInfo	1/1/N:11,1,2,3,4,5,6,9,7,8,10,14,12,13,15,16,17,18/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:18.6/rA:30nCCCCCCCCCCCNNNNOOSHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;;s9;s6d10;d9s10;s7;s10;;;s8s15d16d17;s1;s2;s3;s4;s5;s6;s11;s11;s11;s14;s14;s15;/rC:3.4799,5.013,0;1.7449,5.018,0;3.477,4.0078,0;1.742,4.0128,0;;0,1.0051,0;2.6139,5.513,0;2.608,3.5026,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.513,0;2.6023,1.5026,0;3.6052,2.4997,0;1.6052,2.5055,0;2.6052,2.5026,0;3.9133,5.2623,0;1.313,5.2699,0;3.91,3.7578,0;1.3076,3.7653,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.1845,6.7642,0;3.0505,6.7617,0;3.0346,1.2513,0;
Duplicates	DB01581
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01581.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01581.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01581.sdf