CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14942_p0 (12132)

Formula C₂₇H₂₃N₅O₅S₂

MW 561.63

InChIKey KEEBLYWBELVGPQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.84

logP 5.6255

PSA 160.7

MR 149.04

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.32091

PM7_Total_Energy_ev -6382.74666

PM7_Electronic_Energy_ev -59131.77121

PM7_Dipole_Debye 6.17032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev -1.583

PM7_COSMO_Area_square_ang 520.41

PM7_COSMO_Volue_cubic_ang 623.26

PM7_Electron_Affinity_ev 1.583

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 6.716

PM7_Global_Hardness_ev 3.358

PM7_Global_Softness_ev 0.29779630732578916

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -0.8395

PM7_Electrophilicity_ev 3.6351222453841574

OPENEYE_Name 4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzofuran-4-yl]oxymethyl]thiazol-2-yl]-~{N},~{N}-dimethyl-benzamide

SMILES c1cc(ccc1c2nc(cs2)COc3cc(cc4c3cc(o4)c5cn6c(n5)sc(n6)OC)OC)C(=O)N(C)C

Canonical_SMILES COc1cc(OCc2csc(n2)c2ccc(cc2)C(=O)N(C)C)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC

InChI 1/C27H23N5O5S2/c1-31(2)25(33)16-7-5-15(6-8-16)24-28-17(14-38-24)13-36-21-9-18(34-3)10-22-19(21)11-23(37-22)20-12-32-26(29-20)39-27(30-32)35-4/h5-12,14H,13H2,1-4H3

InChI_3D 1S/C27H23N5O5S2/c1-31(2)25(33)16-7-5-15(6-8-16)24-28-17(14-38-24)13-36-21-9-18(34-3)10-22-19(21)11-23(37-22)20-12-32-26(29-20)39-27(30-32)35-4/h5-12,14H,13H2,1-4H3

AuxInfo 1/0/N:23,24,25,26,1,2,3,4,7,6,5,8,27,9,11,12,18,14,10,16,15,13,17,19,22,20,21,29,28,30,32,31,33,35,37,36,34,38,39/E:(1,2)(5,6)(7,8)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s5;s1d2;s3d4;d6s10;s6d7;s7d10;d8;d5s16;d9;s11;;;s12;;;;;s18;s16d20;s18d19;d21;s8s20s30;s22s23s24;d22;s13s17;s14s25;s15s27;s21s26;s9s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;/rC:-.8134,-5.9237,0;.7752,-5.2261,0;-.4093,-6.8441,0;1.1793,-6.1465,0;-1.5957,-.8075,0;-3.4131,1.0271,0;-4.2881,-.4826,0;.5842,-.8118,0;-.7844,-2.5924,0;-2.5521,-.4918,0;-.2192,-5.1194,0;.5891,-6.9601,0;-2.5475,.5152,0;-4.2834,.5231,0;-3.4224,-.9844,0;;-1,.0045,0;-1.7006,-2.9933,0;-.6212,-4.2038,0;1.5413,.493,0;3.0782,-.0149,0;1.2927,-8.5625,0;-.2932,-9.2589,0;1.1029,-10.2841,0;-6.0155,.526,0;4.5825,.8436,0;-2.564,-2.4888,0;.5915,.8064,0;-1.5997,-3.9896,0;2.4863,-.821,0;1.5367,-.5071,0;.7008,-9.3685,0;2.2867,-8.6721,0;-1.5882,.8219,0;-5.1486,1.0246,0;-3.4275,-1.9844,0;4.0782,-.0199,0;-.1154,-3.336,0;2.4944,.797,0;-1.3103,-5.8682,0;1.0705,-4.8227,0;-.7064,-7.2462,0;1.6765,-6.1998,0;-1.4434,-1.2838,0;-3.4108,1.5271,0;-4.7219,-.7313,0;.4275,-1.2866,0;-.6788,-2.1037,0;-.2383,-8.7619,0;-.348,-9.7558,0;-.7901,-9.204,0;.6451,-10.4851,0;1.5607,-10.0831,0;1.3039,-10.7419,0;-5.7662,.0926,0;-6.2648,.9594,0;-6.4489,.2767,0;5.0143,.5915,0;4.1507,1.0958,0;4.8346,1.2754,0;-2.8162,-2.9206,0;-2.3118,-2.0571,0;

Duplicates DB14942_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14942_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14942_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14942_p0.sdf

Formula	C₂₇H₂₃N₅O₅S₂
MW	561.63
InChIKey	KEEBLYWBELVGPQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.84
logP	5.6255
PSA	160.7
MR	149.04
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.32091
PM7_Total_Energy_ev	-6382.74666
PM7_Electronic_Energy_ev	-59131.77121
PM7_Dipole_Debye	6.17032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	-1.583
PM7_COSMO_Area_square_ang	520.41
PM7_COSMO_Volue_cubic_ang	623.26
PM7_Electron_Affinity_ev	1.583
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	6.716
PM7_Global_Hardness_ev	3.358
PM7_Global_Softness_ev	0.29779630732578916
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-0.8395
PM7_Electrophilicity_ev	3.6351222453841574
OPENEYE_Name	4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)benzofuran-4-yl]oxymethyl]thiazol-2-yl]-~{N},~{N}-dimethyl-benzamide
SMILES	c1cc(ccc1c2nc(cs2)COc3cc(cc4c3cc(o4)c5cn6c(n5)sc(n6)OC)OC)C(=O)N(C)C
Canonical_SMILES	COc1cc(OCc2csc(n2)c2ccc(cc2)C(=O)N(C)C)c2c(c1)oc(c2)c1cn2c(n1)sc(n2)OC
InChI	1/C27H23N5O5S2/c1-31(2)25(33)16-7-5-15(6-8-16)24-28-17(14-38-24)13-36-21-9-18(34-3)10-22-19(21)11-23(37-22)20-12-32-26(29-20)39-27(30-32)35-4/h5-12,14H,13H2,1-4H3
InChI_3D	1S/C27H23N5O5S2/c1-31(2)25(33)16-7-5-15(6-8-16)24-28-17(14-38-24)13-36-21-9-18(34-3)10-22-19(21)11-23(37-22)20-12-32-26(29-20)39-27(30-32)35-4/h5-12,14H,13H2,1-4H3
AuxInfo	1/0/N:23,24,25,26,1,2,3,4,7,6,5,8,27,9,11,12,18,14,10,16,15,13,17,19,22,20,21,29,28,30,32,31,33,35,37,36,34,38,39/E:(1,2)(5,6)(7,8)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;s5;s1d2;s3d4;d6s10;s6d7;s7d10;d8;d5s16;d9;s11;;;s12;;;;;s18;s16d20;s18d19;d21;s8s20s30;s22s23s24;d22;s13s17;s14s25;s15s27;s21s26;s9s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;/rC:-.8134,-5.9237,0;.7752,-5.2261,0;-.4093,-6.8441,0;1.1793,-6.1465,0;-1.5957,-.8075,0;-3.4131,1.0271,0;-4.2881,-.4826,0;.5842,-.8118,0;-.7844,-2.5924,0;-2.5521,-.4918,0;-.2192,-5.1194,0;.5891,-6.9601,0;-2.5475,.5152,0;-4.2834,.5231,0;-3.4224,-.9844,0;;-1,.0045,0;-1.7006,-2.9933,0;-.6212,-4.2038,0;1.5413,.493,0;3.0782,-.0149,0;1.2927,-8.5625,0;-.2932,-9.2589,0;1.1029,-10.2841,0;-6.0155,.526,0;4.5825,.8436,0;-2.564,-2.4888,0;.5915,.8064,0;-1.5997,-3.9896,0;2.4863,-.821,0;1.5367,-.5071,0;.7008,-9.3685,0;2.2867,-8.6721,0;-1.5882,.8219,0;-5.1486,1.0246,0;-3.4275,-1.9844,0;4.0782,-.0199,0;-.1154,-3.336,0;2.4944,.797,0;-1.3103,-5.8682,0;1.0705,-4.8227,0;-.7064,-7.2462,0;1.6765,-6.1998,0;-1.4434,-1.2838,0;-3.4108,1.5271,0;-4.7219,-.7313,0;.4275,-1.2866,0;-.6788,-2.1037,0;-.2383,-8.7619,0;-.348,-9.7558,0;-.7901,-9.204,0;.6451,-10.4851,0;1.5607,-10.0831,0;1.3039,-10.7419,0;-5.7662,.0926,0;-6.2648,.9594,0;-6.4489,.2767,0;5.0143,.5915,0;4.1507,1.0958,0;4.8346,1.2754,0;-2.8162,-2.9206,0;-2.3118,-2.0571,0;
Duplicates	DB14942_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14942_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14942_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14942_p0.sdf