CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01299 (1512)

Formula C₁₂H₁₄N₄O₄S

MW 310.33

InChIKey PJSFRIWCGOHTNF-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 2.6118

PSA 124.81

MR 76.5341

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.93768

PM7_Total_Energy_ev -3764.28925

PM7_Electronic_Energy_ev -26377.03757

PM7_Dipole_Debye 9.1361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 296.55

PM7_COSMO_Volue_cubic_ang 335.75

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.7219658243080627

OPENEYE_Name 4-amino-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2c(c(ncn2)OC)OC

Canonical_SMILES COc1c(OC)ncnc1NS(=O)(=O)c1ccc(cc1)N

InChI 1/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H

InChI_3D 1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,8,7,9,10,15,13,14,16,17,18,19,20,21/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:21.6/rA:35nCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;d5s9;s5d10;s6;s9;;;s7s11;s10s12;s8s16d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s15;s15;s16;/rC:-1.7451,5.013,0;-.0101,5.018,0;-1.7422,4.0078,0;-.0072,4.0128,0;1.7348,1.0051,0;-.8791,5.513,0;;-.8732,3.5026,0;0,1.0051,0;.8674,-.4976,0;-2.381,-.3783,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8819,6.513,0;-.8675,1.5026,0;-1.8704,2.4997,0;.1296,2.5055,0;-1.5143,-.8771,0;.8674,-1.4976,0;-.8704,2.5026,0;-2.1785,5.2624,0;.4218,5.2699,0;-2.1752,3.7578,0;.4272,3.7653,0;2.1685,1.2538,0;-2.6305,-.8117,0;-2.1316,.0551,0;-2.8144,-.1289,0;1.9834,-1.5646,0;2.1664,-2.2476,0;1.4834,-2.4306,0;-.4497,6.7642,0;-1.3157,6.7617,0;-1.2998,1.2513,0;

Duplicates DB01299

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01299.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01299.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01299.sdf

Formula	C₁₂H₁₄N₄O₄S
MW	310.33
InChIKey	PJSFRIWCGOHTNF-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	2.6118
PSA	124.81
MR	76.5341
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.93768
PM7_Total_Energy_ev	-3764.28925
PM7_Electronic_Energy_ev	-26377.03757
PM7_Dipole_Debye	9.1361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	296.55
PM7_COSMO_Volue_cubic_ang	335.75
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.7219658243080627
OPENEYE_Name	4-amino-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2c(c(ncn2)OC)OC
Canonical_SMILES	COc1c(OC)ncnc1NS(=O)(=O)c1ccc(cc1)N
InChI	1/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H
InChI_3D	1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,8,7,9,10,15,13,14,16,17,18,19,20,21/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:21.6/rA:35nCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;d5s9;s5d10;s6;s9;;;s7s11;s10s12;s8s16d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s15;s15;s16;/rC:-1.7451,5.013,0;-.0101,5.018,0;-1.7422,4.0078,0;-.0072,4.0128,0;1.7348,1.0051,0;-.8791,5.513,0;;-.8732,3.5026,0;0,1.0051,0;.8674,-.4976,0;-2.381,-.3783,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8819,6.513,0;-.8675,1.5026,0;-1.8704,2.4997,0;.1296,2.5055,0;-1.5143,-.8771,0;.8674,-1.4976,0;-.8704,2.5026,0;-2.1785,5.2624,0;.4218,5.2699,0;-2.1752,3.7578,0;.4272,3.7653,0;2.1685,1.2538,0;-2.6305,-.8117,0;-2.1316,.0551,0;-2.8144,-.1289,0;1.9834,-1.5646,0;2.1664,-2.2476,0;1.4834,-2.4306,0;-.4497,6.7642,0;-1.3157,6.7617,0;-1.2998,1.2513,0;
Duplicates	DB01299
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01299.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01299.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01299.sdf