CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15097 (12234)

Formula C₁₄H₁₉N₅O₄S

MW 353.4

InChIKey HLWURFKMDLAKOD-FQGYSUCINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 4.1562

PSA 164.82

MR 89.4232

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.4222

PM7_Total_Energy_ev -4264.30624

PM7_Electronic_Energy_ev -32586.59197

PM7_Dipole_Debye 5.10979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 348.84

PM7_COSMO_Volue_cubic_ang 394.87

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 2.600498622505204

OPENEYE_Name 5-(2,4-diaminopyrimidin-5-yl)oxy-4-isopropyl-2-methoxy-benzenesulfonamide

SMILES c1c(c(cc(c1OC)S(=O)(=O)N)Oc2cnc(nc2N)N)C(C)C

Canonical_SMILES COc1cc(C(C)C)c(cc1S(=O)(=O)N)Oc1cnc(nc1N)N

InChI 1/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)/f/h15-17H2

InChI_3D 1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)

AuxInfo 1/1/N:11,12,13,1,2,3,14,4,6,5,7,8,9,10,17,18,19,15,16,20,21,23,22,24/E:(1,2)(20,21)/F:m/E:m/CRV:24.6/rA:43nCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2s4;d3;s2d5;s7;;;;;s4s11s12;s3d10;d9s10;s9;s10;;;;s6s7;s5s13;s8s19d20d21;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s17;s17;s18;s18;s19;s19;/rC:-4.1171,.3668,0;-2.3849,1.3769,0;0,1.0051,0;-3.2482,-.1282,0;-4.1199,1.372,0;-2.3821,.3717,0;;-3.2539,1.8821,0;.8674,-.4976,0;1.7348,1.0051,0;-4.2432,-1.8811,0;-2.2432,-1.8754,0;-5.8519,1.362,0;-3.2432,-1.8782,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-3.2595,3.8821,0;-2.2567,2.885,0;-4.2567,2.8793,0;-.8653,-.5012,0;-4.9888,1.867,0;-3.2567,2.8821,0;-4.549,.1149,0;-1.9519,1.6269,0;-.4337,1.2538,0;-4.2446,-1.3811,0;-4.2418,-2.3811,0;-4.7432,-1.8825,0;-2.2418,-2.3754,0;-2.2446,-1.3754,0;-1.7432,-1.874,0;-6.1045,1.7935,0;-5.5994,.9304,0;-6.2835,1.1095,0;-3.2418,-2.3782,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;-2.8272,4.1334,0;-3.6933,4.1309,0;

Duplicates DB15097

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15097.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15097.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15097.sdf

Formula	C₁₄H₁₉N₅O₄S
MW	353.4
InChIKey	HLWURFKMDLAKOD-FQGYSUCINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	4.1562
PSA	164.82
MR	89.4232
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.4222
PM7_Total_Energy_ev	-4264.30624
PM7_Electronic_Energy_ev	-32586.59197
PM7_Dipole_Debye	5.10979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	348.84
PM7_COSMO_Volue_cubic_ang	394.87
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	2.600498622505204
OPENEYE_Name	5-(2,4-diaminopyrimidin-5-yl)oxy-4-isopropyl-2-methoxy-benzenesulfonamide
SMILES	c1c(c(cc(c1OC)S(=O)(=O)N)Oc2cnc(nc2N)N)C(C)C
Canonical_SMILES	COc1cc(C(C)C)c(cc1S(=O)(=O)N)Oc1cnc(nc1N)N
InChI	1/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)/f/h15-17H2
InChI_3D	1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)
AuxInfo	1/1/N:11,12,13,1,2,3,14,4,6,5,7,8,9,10,17,18,19,15,16,20,21,23,22,24/E:(1,2)(20,21)/F:m/E:m/CRV:24.6/rA:43nCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2s4;d3;s2d5;s7;;;;;s4s11s12;s3d10;d9s10;s9;s10;;;;s6s7;s5s13;s8s19d20d21;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s17;s17;s18;s18;s19;s19;/rC:-4.1171,.3668,0;-2.3849,1.3769,0;0,1.0051,0;-3.2482,-.1282,0;-4.1199,1.372,0;-2.3821,.3717,0;;-3.2539,1.8821,0;.8674,-.4976,0;1.7348,1.0051,0;-4.2432,-1.8811,0;-2.2432,-1.8754,0;-5.8519,1.362,0;-3.2432,-1.8782,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-3.2595,3.8821,0;-2.2567,2.885,0;-4.2567,2.8793,0;-.8653,-.5012,0;-4.9888,1.867,0;-3.2567,2.8821,0;-4.549,.1149,0;-1.9519,1.6269,0;-.4337,1.2538,0;-4.2446,-1.3811,0;-4.2418,-2.3811,0;-4.7432,-1.8825,0;-2.2418,-2.3754,0;-2.2446,-1.3754,0;-1.7432,-1.874,0;-6.1045,1.7935,0;-5.5994,.9304,0;-6.2835,1.1095,0;-3.2418,-2.3782,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;-2.8272,4.1334,0;-3.6933,4.1309,0;
Duplicates	DB15097
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15097.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15097.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15097.sdf