CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11663_p7 (9361)

Formula C₂₃H₂₈N₇O₃S₂

MW 514.64

InChIKey LHNIIDJUOCFXAP-SBMJDUQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.16

logP 3.3842

PSA 145.37

MR 148.665

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.97987

PM7_Total_Energy_ev -5736.65407

PM7_Electronic_Energy_ev -52720.14182

PM7_Dipole_Debye 12.79753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.57

PM7_LUMO_Energy_ev -4.454

PM7_COSMO_Area_square_ang 483.86

PM7_COSMO_Volue_cubic_ang 573.51

PM7_Electron_Affinity_ev 4.454

PM7_Ionization_Energy_ev 10.57

PM7_Energy_Gap_ev 6.116

PM7_Global_Hardness_ev 3.058

PM7_Global_Softness_ev 0.3270111183780249

PM7_Chemical_Potential_ev -7.512

PM7_Electronigativity_ev 7.512

PM7_Back_Donation_Energy_ev -0.7645

PM7_Electrophilicity_ev 9.226642249836495

OPENEYE_Name 4-[2-(1~{H}-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

SMILES c1cc(c2cn[nH]c2c1)c3nc4cc(sc4c(n3)N5CCOCC5)C[NH+]6CCN(CC6)S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)N1CC[NH+](CC1)Cc1cc2c(s1)c(nc(n2)c1cccc2c1cn[nH]2)N1CCOCC1

InChI 1/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)/p+1/fC23H28N7O3S2/h27-28H/q+1

InChI_3D 1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)/p+1

AuxInfo 1/1/N:22,1,2,3,14,15,16,17,18,19,20,21,4,5,23,11,7,6,9,8,10,13,12,24,25,26,27,29,28,30,31,32,33,34,35/E:(5,6)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:35.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d6;s4;d3s6;d8;d4;s10;s7;;;s14;s15;;;s18;s19;;s11;d5;s8d13;d12s13;s9s24;s12s18s19;s14s15s23;s16s17;;;s20s21;s10s11;s22s30d31d32;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s27;s29;/rC:0,1.0058,0;;.868,1.5137,0;-.7545,-3.6713,0;2.6938,-.3126,0;1.736,-.0013,0;.868,-.4979,0;-.0046,-2.999,0;1.736,1.0058,0;.8665,-3.5042,0;-.3467,-4.5922,0;1.7414,-3.0083,0;.8674,-1.4979,0;-1.9104,-7.959,0;-2.4974,-6.3266,0;-2.8562,-8.2991,0;-3.4432,-6.6667,0;3.472,-3.0092,0;2.6015,-4.51,0;4.3415,-3.5136,0;3.471,-5.0144,0;-5.5,-8.328,0;-.8484,-5.4573,0;3.2858,.5022,0;.0013,-1.999,0;1.7375,-2.0025,0;2.6938,1.3168,0;2.6064,-3.51,0;-1.7263,-6.9711,0;-3.6179,-7.6513,0;-4.2206,-8.9307,0;-4.8973,-7.0486,0;4.3454,-4.5187,0;.655,-4.4888,0;-4.559,-7.9897,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0137,0;-1.2433,-3.5663,0;2.8483,-.7881,0;-1.8264,-8.4519,0;-1.4104,-7.9629,0;-2.1144,-6.0052,0;-2.7465,-5.8931,0;-3.2411,-8.6183,0;-2.6083,-8.7333,0;-3.5286,-6.174,0;-3.9432,-6.6657,0;3.1507,-2.6262,0;3.7938,-2.6265,0;2.4291,-4.9794,0;2.1094,-4.4213,0;4.5126,-3.0437,0;4.8341,-3.5994,0;3.7901,-5.3993,0;3.1481,-5.3961,0;-5.6692,-7.8575,0;-5.3308,-8.7985,0;-5.9705,-8.4972,0;-1.2809,-5.2064,0;-.4158,-5.7081,0;2.8483,1.7923,0;-1.2575,-7.1448,0;

Duplicates DB11663_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11663_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11663_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11663_p7.sdf

Formula	C₂₃H₂₈N₇O₃S₂
MW	514.64
InChIKey	LHNIIDJUOCFXAP-SBMJDUQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.16
logP	3.3842
PSA	145.37
MR	148.665
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.97987
PM7_Total_Energy_ev	-5736.65407
PM7_Electronic_Energy_ev	-52720.14182
PM7_Dipole_Debye	12.79753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.57
PM7_LUMO_Energy_ev	-4.454
PM7_COSMO_Area_square_ang	483.86
PM7_COSMO_Volue_cubic_ang	573.51
PM7_Electron_Affinity_ev	4.454
PM7_Ionization_Energy_ev	10.57
PM7_Energy_Gap_ev	6.116
PM7_Global_Hardness_ev	3.058
PM7_Global_Softness_ev	0.3270111183780249
PM7_Chemical_Potential_ev	-7.512
PM7_Electronigativity_ev	7.512
PM7_Back_Donation_Energy_ev	-0.7645
PM7_Electrophilicity_ev	9.226642249836495
OPENEYE_Name	4-[2-(1~{H}-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILES	c1cc(c2cn[nH]c2c1)c3nc4cc(sc4c(n3)N5CCOCC5)C[NH+]6CCN(CC6)S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)N1CC[NH+](CC1)Cc1cc2c(s1)c(nc(n2)c1cccc2c1cn[nH]2)N1CCOCC1
InChI	1/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)/p+1/fC23H28N7O3S2/h27-28H/q+1
InChI_3D	1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)/p+1
AuxInfo	1/1/N:22,1,2,3,14,15,16,17,18,19,20,21,4,5,23,11,7,6,9,8,10,13,12,24,25,26,27,29,28,30,31,32,33,34,35/E:(5,6)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:35.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d6;s4;d3s6;d8;d4;s10;s7;;;s14;s15;;;s18;s19;;s11;d5;s8d13;d12s13;s9s24;s12s18s19;s14s15s23;s16s17;;;s20s21;s10s11;s22s30d31d32;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s27;s29;/rC:0,1.0058,0;;.868,1.5137,0;-.7545,-3.6713,0;2.6938,-.3126,0;1.736,-.0013,0;.868,-.4979,0;-.0046,-2.999,0;1.736,1.0058,0;.8665,-3.5042,0;-.3467,-4.5922,0;1.7414,-3.0083,0;.8674,-1.4979,0;-1.9104,-7.959,0;-2.4974,-6.3266,0;-2.8562,-8.2991,0;-3.4432,-6.6667,0;3.472,-3.0092,0;2.6015,-4.51,0;4.3415,-3.5136,0;3.471,-5.0144,0;-5.5,-8.328,0;-.8484,-5.4573,0;3.2858,.5022,0;.0013,-1.999,0;1.7375,-2.0025,0;2.6938,1.3168,0;2.6064,-3.51,0;-1.7263,-6.9711,0;-3.6179,-7.6513,0;-4.2206,-8.9307,0;-4.8973,-7.0486,0;4.3454,-4.5187,0;.655,-4.4888,0;-4.559,-7.9897,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0137,0;-1.2433,-3.5663,0;2.8483,-.7881,0;-1.8264,-8.4519,0;-1.4104,-7.9629,0;-2.1144,-6.0052,0;-2.7465,-5.8931,0;-3.2411,-8.6183,0;-2.6083,-8.7333,0;-3.5286,-6.174,0;-3.9432,-6.6657,0;3.1507,-2.6262,0;3.7938,-2.6265,0;2.4291,-4.9794,0;2.1094,-4.4213,0;4.5126,-3.0437,0;4.8341,-3.5994,0;3.7901,-5.3993,0;3.1481,-5.3961,0;-5.6692,-7.8575,0;-5.3308,-8.7985,0;-5.9705,-8.4972,0;-1.2809,-5.2064,0;-.4158,-5.7081,0;2.8483,1.7923,0;-1.2575,-7.1448,0;
Duplicates	DB11663_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11663_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11663_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11663_p7.sdf