CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12180_p0 (9919)

Formula C₂₃H₃₀N₈O₃S

MW 498.6

InChIKey YOVVNQKCSKSHKT-PECIQRARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.92

logP 1.4225

PSA 162.07

MR 145.023

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.48267

PM7_Total_Energy_ev -5781.46785

PM7_Electronic_Energy_ev -53135.27007

PM7_Dipole_Debye 1.85737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 487.07

PM7_COSMO_Volue_cubic_ang 576.6

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 3.0303722177527486

OPENEYE_Name (2~{S})-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholino-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxy-propan-1-one

SMILES c1c(cnc(n1)N)c2nc3c(c(sc3c(n2)N4CCOCC4)CN5CCN(CC5)C(=O)C(C)O)C

Canonical_SMILES O=C(N1CCN(CC1)Cc1sc2c(c1C)nc(nc2N1CCOCC1)c1cnc(nc1)N)[C@@H](O)C

InChI 1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/f/h24H2

InChI_3D 1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1

AuxInfo 1/1/N:20,21,14,15,12,13,16,17,18,19,1,2,22,4,23,3,7,5,6,9,8,11,10,31,24,25,26,27,30,28,29,34,32,33,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;d5;d4;s6;s3;;;;;s12;s13;;;s16;s17;s4;;s7;s11s21;s1d10;d2s10;s5d9;d8s9;s8s16s17;s11s12s13;s14s15s22;s10;d11;s18s19;s23;s6s7;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s31;s31;s34;/rC:-.8652,-1.5064,0;-1.7327,-.0037,0;-.8653,-.5013,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,1.5138,0;;-2.6,-1.5065,0;8.296,.5026,0;6.7983,1.3699,0;6.7985,-.3649,0;5.7932,1.3698,0;5.7934,-.365,0;.0005,3.0113,0;1.7355,3.0113,0;.0005,4.0165,0;1.7355,4.0165,0;3.0028,-1.2636,0;9.2961,-1.2294,0;4.2858,.5024,0;8.7961,-.3634,0;-1.7326,-2.0139,0;-2.6001,-.5014,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;7.296,.5025,0;5.2858,.5024,0;-3.4675,-2.004,0;8.7959,1.3686,0;.868,4.5242,0;9.662,.1366,0;2.6938,1.3169,0;-.4315,-1.7551,0;-1.7328,.4963,0;7.2685,1.5401,0;6.712,1.8624,0;6.7121,-.8574,0;7.2686,-.535,0;5.881,1.8621,0;5.3241,1.5426,0;5.3242,-.5378,0;5.8812,-.8572,0;-.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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;9.7291,-.9794,0;8.8631,-1.4794,0;9.5461,-1.6624,0;4.2858,.0024,0;4.2858,1.0024,0;8.3631,-.6134,0;-3.4689,-2.504,0;-3.8998,-1.7528,0;9.662,.6366,0;

Duplicates DB12180_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12180_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12180_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12180_p0.sdf

Formula	C₂₃H₃₀N₈O₃S
MW	498.6
InChIKey	YOVVNQKCSKSHKT-PECIQRARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.92
logP	1.4225
PSA	162.07
MR	145.023
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.48267
PM7_Total_Energy_ev	-5781.46785
PM7_Electronic_Energy_ev	-53135.27007
PM7_Dipole_Debye	1.85737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	487.07
PM7_COSMO_Volue_cubic_ang	576.6
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	3.0303722177527486
OPENEYE_Name	(2~{S})-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholino-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxy-propan-1-one
SMILES	c1c(cnc(n1)N)c2nc3c(c(sc3c(n2)N4CCOCC4)CN5CCN(CC5)C(=O)C(C)O)C
Canonical_SMILES	O=C(N1CCN(CC1)Cc1sc2c(c1C)nc(nc2N1CCOCC1)c1cnc(nc1)N)[C@@H](O)C
InChI	1/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/f/h24H2
InChI_3D	1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1
AuxInfo	1/1/N:20,21,14,15,12,13,16,17,18,19,1,2,22,4,23,3,7,5,6,9,8,11,10,31,24,25,26,27,30,28,29,34,32,33,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(25,26)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s4;d5;d4;s6;s3;;;;;s12;s13;;;s16;s17;s4;;s7;s11s21;s1d10;d2s10;s5d9;d8s9;s8s16s17;s11s12s13;s14s15s22;s10;d11;s18s19;s23;s6s7;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s31;s31;s34;/rC:-.8652,-1.5064,0;-1.7327,-.0037,0;-.8653,-.5013,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,1.5138,0;;-2.6,-1.5065,0;8.296,.5026,0;6.7983,1.3699,0;6.7985,-.3649,0;5.7932,1.3698,0;5.7934,-.365,0;.0005,3.0113,0;1.7355,3.0113,0;.0005,4.0165,0;1.7355,4.0165,0;3.0028,-1.2636,0;9.2961,-1.2294,0;4.2858,.5024,0;8.7961,-.3634,0;-1.7326,-2.0139,0;-2.6001,-.5014,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;7.296,.5025,0;5.2858,.5024,0;-3.4675,-2.004,0;8.7959,1.3686,0;.868,4.5242,0;9.662,.1366,0;2.6938,1.3169,0;-.4315,-1.7551,0;-1.7328,.4963,0;7.2685,1.5401,0;6.712,1.8624,0;6.7121,-.8574,0;7.2686,-.535,0;5.881,1.8621,0;5.3241,1.5426,0;5.3242,-.5378,0;5.8812,-.8572,0;-.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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;9.7291,-.9794,0;8.8631,-1.4794,0;9.5461,-1.6624,0;4.2858,.0024,0;4.2858,1.0024,0;8.3631,-.6134,0;-3.4689,-2.504,0;-3.8998,-1.7528,0;9.662,.6366,0;
Duplicates	DB12180_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12180_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12180_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12180_p0.sdf