CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06821 (6133)

Formula C₁₁H₁₂N₄O₃S

MW 280.3

InChIKey GPTONYMQFTZPKC-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 2.6032

PSA 115.58

MR 70.0421

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.48762

PM7_Total_Energy_ev -3319.17992

PM7_Electronic_Energy_ev -21641.31197

PM7_Dipole_Debye 9.84673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 272.49

PM7_COSMO_Volue_cubic_ang 303.2

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 2.9970595297029705

OPENEYE_Name 4-amino-~{N}-(5-methoxypyrimidin-2-yl)benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2ncc(cn2)OC

Canonical_SMILES COc1cnc(nc1)NS(=O)(=O)c1ccc(cc1)N

InChI 1/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/f/h15H

InChI_3D 1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,8,9,10,14,12,13,15,16,17,18,19/E:(2,3)(4,5)(6,7)(13,14)(16,17)/F:m/E:m/CRV:19.6/rA:31nCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;;;s5d10;d6s10;s7;s10;;;s8s11;s9s15d16d17;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;.8674,-.4976,0;2.6139,5.513,0;;2.608,3.5026,0;1.7348,1.0051,0;-2.381,-.3783,0;.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;-1.5143,-.8771,0;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;-.4337,1.2538,0;.8674,-.9976,0;-2.6305,-.8117,0;-2.1316,.0551,0;-2.8144,-.1289,0;2.1845,6.7642,0;3.0505,6.7617,0;3.0346,1.2513,0;

Duplicates DB06821

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06821.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06821.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06821.sdf

Formula	C₁₁H₁₂N₄O₃S
MW	280.3
InChIKey	GPTONYMQFTZPKC-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	2.6032
PSA	115.58
MR	70.0421
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.48762
PM7_Total_Energy_ev	-3319.17992
PM7_Electronic_Energy_ev	-21641.31197
PM7_Dipole_Debye	9.84673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	272.49
PM7_COSMO_Volue_cubic_ang	303.2
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	2.9970595297029705
OPENEYE_Name	4-amino-~{N}-(5-methoxypyrimidin-2-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2ncc(cn2)OC
Canonical_SMILES	COc1cnc(nc1)NS(=O)(=O)c1ccc(cc1)N
InChI	1/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/f/h15H
InChI_3D	1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,8,9,10,14,12,13,15,16,17,18,19/E:(2,3)(4,5)(6,7)(13,14)(16,17)/F:m/E:m/CRV:19.6/rA:31nCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;;;s5d10;d6s10;s7;s10;;;s8s11;s9s15d16d17;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;.8674,-.4976,0;2.6139,5.513,0;;2.608,3.5026,0;1.7348,1.0051,0;-2.381,-.3783,0;.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;-1.5143,-.8771,0;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;-.4337,1.2538,0;.8674,-.9976,0;-2.6305,-.8117,0;-2.1316,.0551,0;-2.8144,-.1289,0;2.1845,6.7642,0;3.0505,6.7617,0;3.0346,1.2513,0;
Duplicates	DB06821
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06821.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06821.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06821.sdf