CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11891 (9615)

Formula C₂₃H₂₄N₈O₄S

MW 508.55

InChIKey JOWXJLIFIIOYMS-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.2

logP 2.5998

PSA 166.96

MR 136.068

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.0613

PM7_Total_Energy_ev -5993.17785

PM7_Electronic_Energy_ev -52460.39858

PM7_Dipole_Debye 6.06006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 492.85

PM7_COSMO_Volue_cubic_ang 562.21

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 7.595

PM7_Global_Hardness_ev 3.7975

PM7_Global_Softness_ev 0.2633311389071758

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -0.949375

PM7_Electrophilicity_ev 3.2111629032258064

OPENEYE_Name 2-[[2-(6-methoxy-3-pyridyl)-4-morpholino-thieno[3,2-d]pyrimidin-6-yl]methyl-methyl-amino]pyrimidine-5-carbohydroxamic acid

SMILES c1cc(ncc1c2nc3cc(sc3c(n2)N4CCOCC4)CN(c5ncc(cn5)C(=O)NO)C)OC

Canonical_SMILES ONC(=O)c1cnc(nc1)N(Cc1cc2c(s1)c(nc(n2)c1ccc(nc1)OC)N1CCOCC1)C

InChI 1/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)/f/h29H

InChI_3D 1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)

AuxInfo 1/1/N:21,22,1,2,17,18,19,20,3,4,5,6,23,7,8,11,9,13,10,14,12,16,15,24,25,26,27,28,30,31,29,32,34,35,33,36/E:(5,6)(7,8)(11,12)(25,26)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d4;d5s6;s3;d9;d3;s10;s2;s7;;s8;;;s17;s18;;;s11;s4d13;s5d15;d6s15;s9d14;d12s14;s12s17s18;s16;s15s21s23;d16;s19s20;s30;s13s22;s10s11;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s30;s34;/rC:-1.7328,-.0037,0;-2.6003,-.5012,0;2.6938,-.3125,0;-.8653,-1.5065,0;7.2856,2.2403,0;5.7805,3.1035,0;-.8653,-.5013,0;6.7805,3.1093,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,1.5138,0;-2.6003,-1.5064,0;;5.7857,1.3685,0;7.2767,3.9774,0;.0005,3.0113,0;1.7355,3.0113,0;.0005,4.0165,0;1.7355,4.0165,0;5.7859,-.3636,0;-4.3324,-1.5013,0;4.2858,.5024,0;-1.7328,-2.0141,0;6.7907,1.3656,0;5.2806,2.2374,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;6.773,4.8413,0;5.2858,.5024,0;8.2767,3.9818,0;.868,4.5242,0;7.2692,5.7095,0;-3.4678,-2.0039,0;2.6938,1.3169,0;-1.7328,.4963,0;-3.0329,-.2506,0;2.8483,-.788,0;-.4316,-1.7552,0;7.7856,2.2432,0;5.5292,3.5358,0;-.1696,2.5411,0;-.492,3.0976,0;2.228,3.0976,0;1.9056,2.5411,0;-.4917,3.9287,0;-.1724,4.4857,0;1.9084,4.4857,0;2.2277,3.9287,0;5.3529,-.6136,0;6.0359,-.7966,0;6.2188,-.1136,0;-4.0811,-1.069,0;-4.5836,-1.9336,0;-4.7646,-1.25,0;4.2858,1.0024,0;4.2858,.0024,0;6.273,4.8391,0;7.0173,6.1414,0;

Duplicates DB11891

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11891.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11891.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11891.sdf

Formula	C₂₃H₂₄N₈O₄S
MW	508.55
InChIKey	JOWXJLIFIIOYMS-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.2
logP	2.5998
PSA	166.96
MR	136.068
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.0613
PM7_Total_Energy_ev	-5993.17785
PM7_Electronic_Energy_ev	-52460.39858
PM7_Dipole_Debye	6.06006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	492.85
PM7_COSMO_Volue_cubic_ang	562.21
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	7.595
PM7_Global_Hardness_ev	3.7975
PM7_Global_Softness_ev	0.2633311389071758
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-0.949375
PM7_Electrophilicity_ev	3.2111629032258064
OPENEYE_Name	2-[[2-(6-methoxy-3-pyridyl)-4-morpholino-thieno[3,2-d]pyrimidin-6-yl]methyl-methyl-amino]pyrimidine-5-carbohydroxamic acid
SMILES	c1cc(ncc1c2nc3cc(sc3c(n2)N4CCOCC4)CN(c5ncc(cn5)C(=O)NO)C)OC
Canonical_SMILES	ONC(=O)c1cnc(nc1)N(Cc1cc2c(s1)c(nc(n2)c1ccc(nc1)OC)N1CCOCC1)C
InChI	1/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)/f/h29H
InChI_3D	1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)
AuxInfo	1/1/N:21,22,1,2,17,18,19,20,3,4,5,6,23,7,8,11,9,13,10,14,12,16,15,24,25,26,27,28,30,31,29,32,34,35,33,36/E:(5,6)(7,8)(11,12)(25,26)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d4;d5s6;s3;d9;d3;s10;s2;s7;;s8;;;s17;s18;;;s11;s4d13;s5d15;d6s15;s9d14;d12s14;s12s17s18;s16;s15s21s23;d16;s19s20;s30;s13s22;s10s11;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s30;s34;/rC:-1.7328,-.0037,0;-2.6003,-.5012,0;2.6938,-.3125,0;-.8653,-1.5065,0;7.2856,2.2403,0;5.7805,3.1035,0;-.8653,-.5013,0;6.7805,3.1093,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,1.5138,0;-2.6003,-1.5064,0;;5.7857,1.3685,0;7.2767,3.9774,0;.0005,3.0113,0;1.7355,3.0113,0;.0005,4.0165,0;1.7355,4.0165,0;5.7859,-.3636,0;-4.3324,-1.5013,0;4.2858,.5024,0;-1.7328,-2.0141,0;6.7907,1.3656,0;5.2806,2.2374,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;6.773,4.8413,0;5.2858,.5024,0;8.2767,3.9818,0;.868,4.5242,0;7.2692,5.7095,0;-3.4678,-2.0039,0;2.6938,1.3169,0;-1.7328,.4963,0;-3.0329,-.2506,0;2.8483,-.788,0;-.4316,-1.7552,0;7.7856,2.2432,0;5.5292,3.5358,0;-.1696,2.5411,0;-.492,3.0976,0;2.228,3.0976,0;1.9056,2.5411,0;-.4917,3.9287,0;-.1724,4.4857,0;1.9084,4.4857,0;2.2277,3.9287,0;5.3529,-.6136,0;6.0359,-.7966,0;6.2188,-.1136,0;-4.0811,-1.069,0;-4.5836,-1.9336,0;-4.7646,-1.25,0;4.2858,1.0024,0;4.2858,.0024,0;6.273,4.8391,0;7.0173,6.1414,0;
Duplicates	DB11891
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11891.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11891.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11891.sdf