CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11663_p0 (9360)

Formula C₂₃H₂₇N₇O₃S₂

MW 513.63

InChIKey LHNIIDJUOCFXAP-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.16

logP 3.17

PSA 144.17

MR 147.703

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.17749

PM7_Total_Energy_ev -5729.62598

PM7_Electronic_Energy_ev -52194.87181

PM7_Dipole_Debye 2.97747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 481.07

PM7_COSMO_Volue_cubic_ang 566.45

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 3.170492650047419

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

SMILES c1cc(c2cn[nH]c2c1)c3nc4cc(sc4c(n3)N5CCOCC5)CN6CCN(CC6)S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)N1CCN(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)/f/h27H

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)

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:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0058,0;;.868,1.5137,0;2.4869,-3.6731,0;2.6938,-.3126,0;1.736,-.0013,0;.868,-.4979,0;1.7378,-3,0;1.736,1.0058,0;.8662,-3.5042,0;2.0781,-4.5936,0;-.0082,-3.0073,0;.8674,-1.4979,0;2.5778,-7.1898,0;4.0795,-6.3212,0;3.0811,-8.0599,0;4.5827,-7.1912,0;-1.7388,-3.0063,0;-.87,-4.5081,0;-2.6089,-3.5096,0;-1.7401,-5.0114,0;5.0874,-9.7961,0;2.5788,-5.4592,0;3.2858,.5022,0;1.733,-1.9999,0;-.0032,-2.0016,0;2.6938,1.3168,0;-.8738,-3.508,0;3.0795,-6.3248,0;4.086,-8.0649,0;5.4523,-8.4298,0;3.7211,-9.4312,0;-2.614,-4.5148,0;1.0765,-4.4891,0;4.5867,-8.9305,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0137,0;2.9759,-3.5687,0;2.8483,-.7881,0;2.1951,-6.8681,0;2.1948,-7.5112,0;4.549,-6.1494,0;3.9913,-5.829,0;2.611,-8.2304,0;3.1664,-8.5525,0;4.9673,-7.5108,0;4.9649,-6.8688,0;-1.4171,-2.6236,0;-2.0602,-2.6232,0;-.6981,-4.9776,0;-.3779,-4.4199,0;-2.7794,-3.0396,0;-3.1016,-3.595,0;-2.0597,-5.396,0;-1.4176,-5.3935,0;4.6546,-10.0464,0;5.5202,-9.5457,0;5.3378,-10.2289,0;2.146,-5.7095,0;3.0116,-5.2088,0;2.8483,1.7923,0;

Duplicates DB11663_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11663_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11663_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11663_p0.sdf

Formula	C₂₃H₂₇N₇O₃S₂
MW	513.63
InChIKey	LHNIIDJUOCFXAP-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.16
logP	3.17
PSA	144.17
MR	147.703
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.17749
PM7_Total_Energy_ev	-5729.62598
PM7_Electronic_Energy_ev	-52194.87181
PM7_Dipole_Debye	2.97747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	481.07
PM7_COSMO_Volue_cubic_ang	566.45
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	3.170492650047419
OPENEYE_Name	4-[2-(1~{H}-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILES	c1cc(c2cn[nH]c2c1)c3nc4cc(sc4c(n3)N5CCOCC5)CN6CCN(CC6)S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)N1CCN(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)/f/h27H
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)
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:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0058,0;;.868,1.5137,0;2.4869,-3.6731,0;2.6938,-.3126,0;1.736,-.0013,0;.868,-.4979,0;1.7378,-3,0;1.736,1.0058,0;.8662,-3.5042,0;2.0781,-4.5936,0;-.0082,-3.0073,0;.8674,-1.4979,0;2.5778,-7.1898,0;4.0795,-6.3212,0;3.0811,-8.0599,0;4.5827,-7.1912,0;-1.7388,-3.0063,0;-.87,-4.5081,0;-2.6089,-3.5096,0;-1.7401,-5.0114,0;5.0874,-9.7961,0;2.5788,-5.4592,0;3.2858,.5022,0;1.733,-1.9999,0;-.0032,-2.0016,0;2.6938,1.3168,0;-.8738,-3.508,0;3.0795,-6.3248,0;4.086,-8.0649,0;5.4523,-8.4298,0;3.7211,-9.4312,0;-2.614,-4.5148,0;1.0765,-4.4891,0;4.5867,-8.9305,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0137,0;2.9759,-3.5687,0;2.8483,-.7881,0;2.1951,-6.8681,0;2.1948,-7.5112,0;4.549,-6.1494,0;3.9913,-5.829,0;2.611,-8.2304,0;3.1664,-8.5525,0;4.9673,-7.5108,0;4.9649,-6.8688,0;-1.4171,-2.6236,0;-2.0602,-2.6232,0;-.6981,-4.9776,0;-.3779,-4.4199,0;-2.7794,-3.0396,0;-3.1016,-3.595,0;-2.0597,-5.396,0;-1.4176,-5.3935,0;4.6546,-10.0464,0;5.5202,-9.5457,0;5.3378,-10.2289,0;2.146,-5.7095,0;3.0116,-5.2088,0;2.8483,1.7923,0;
Duplicates	DB11663_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11663_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11663_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11663_p0.sdf