CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16056 (12777)

Formula C₂₆H₂₆N₆O₃

MW 470.53

InChIKey HVRWZFQFSQUILC-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.6397

PSA 102.24

MR 134.127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.54916

PM7_Total_Energy_ev -5543.87712

PM7_Electronic_Energy_ev -48431.50795

PM7_Dipole_Debye 3.98417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 487.23

PM7_COSMO_Volue_cubic_ang 555.67

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.396

PM7_Electronigativity_ev 4.396

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.382837977805179

OPENEYE_Name 3-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine

SMILES c1cc(ccc1COc2ccc(cc2OC)Cn3c4c(cc(cn4)c5cnn(c5)C)nc3N)OC

Canonical_SMILES COc1cc(ccc1OCc1ccc(cc1)OC)Cn1c(N)nc2c1ncc(c2)c1cnn(c1)C

InChI 1/C26H26N6O3/c1-31-15-20(13-29-31)19-11-22-25(28-12-19)32(26(27)30-22)14-18-6-9-23(24(10-18)34-3)35-16-17-4-7-21(33-2)8-5-17/h4-13,15H,14,16H2,1-3H3,(H2,27,30)/f/h27H2

InChI_3D 1S/C26H26N6O3/c1-31-15-20(13-29-31)19-11-22-25(28-12-19)32(26(27)30-22)14-18-6-9-23(24(10-18)34-3)35-16-17-4-7-21(33-2)8-5-17/h4-13,15H,14,16H2,1-3H3,(H2,27,30)

AuxInfo 1/1/N:22,23,24,1,2,3,4,5,6,8,7,9,10,25,11,26,14,15,12,13,17,16,18,19,20,21,32,27,28,29,30,31,33,34,35/E:(4,5)(7,8)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7s9;s10d11s12;s1d2;s3d8;s7;s4d5;s6;s8d18;d16;;;;;s15;s14;d9s20;d10;s16d21;s11s22s28;s20s21s25;s21;s17s23;s19s24;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;s32;/rC:6.5128,-6.4295,0;6.8661,-4.7308,0;4.2896,-2.4241,0;7.4969,-6.6342,0;7.8503,-4.9355,0;4.6027,-3.3739,0;.868,1.5137,0;2.6402,-2.9627,0;;-.9762,2.4973,0;-1.7817,1.0945,0;0,1.0058,0;-.8675,1.5033,0;6.2024,-5.4788,0;3.3117,-2.2147,0;1.736,1.0058,0;8.1707,-5.8883,0;3.9312,-4.1218,0;2.9465,-3.92,0;1.736,-.0013,0;3.2858,.5022,0;-3.4491,1.7286,0;9.4629,-7.0416,0;2.5887,-5.6147,0;3.0028,-1.2637,0;5.2234,-5.2752,0;.868,-.4979,0;-1.9543,2.7071,0;2.6938,1.3168,0;-2.4549,1.8361,0;2.6938,-.3126,0;4.2858,.5023,0;9.1497,-6.0919,0;2.2784,-4.6641,0;4.2443,-5.0715,0;6.1793,-6.802,0;6.7089,-4.2562,0;4.6237,-2.0521,0;7.6521,-7.1095,0;8.1821,-4.5615,0;5.0921,-3.4764,0;.868,2.0137,0;2.1513,-2.858,0;-.4327,-.2506,0;-.605,2.8323,0;-1.8843,.6051,0;-3.3953,1.2315,0;-3.5029,2.2257,0;-3.9462,1.6748,0;8.988,-7.1982,0;9.9377,-6.885,0;9.6194,-7.5165,0;3.0641,-5.4596,0;2.1134,-5.7699,0;2.7439,-6.09,0;2.5272,-1.4182,0;3.4783,-1.1092,0;5.1215,-5.7647,0;5.3252,-4.7857,0;4.5358,.9353,0;4.5358,.0693,0;

Duplicates DB16056

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16056.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16056.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16056.sdf

Formula	C₂₆H₂₆N₆O₃
MW	470.53
InChIKey	HVRWZFQFSQUILC-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.6397
PSA	102.24
MR	134.127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.54916
PM7_Total_Energy_ev	-5543.87712
PM7_Electronic_Energy_ev	-48431.50795
PM7_Dipole_Debye	3.98417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	487.23
PM7_COSMO_Volue_cubic_ang	555.67
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.396
PM7_Electronigativity_ev	4.396
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.382837977805179
OPENEYE_Name	3-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
SMILES	c1cc(ccc1COc2ccc(cc2OC)Cn3c4c(cc(cn4)c5cnn(c5)C)nc3N)OC
Canonical_SMILES	COc1cc(ccc1OCc1ccc(cc1)OC)Cn1c(N)nc2c1ncc(c2)c1cnn(c1)C
InChI	1/C26H26N6O3/c1-31-15-20(13-29-31)19-11-22-25(28-12-19)32(26(27)30-22)14-18-6-9-23(24(10-18)34-3)35-16-17-4-7-21(33-2)8-5-17/h4-13,15H,14,16H2,1-3H3,(H2,27,30)/f/h27H2
InChI_3D	1S/C26H26N6O3/c1-31-15-20(13-29-31)19-11-22-25(28-12-19)32(26(27)30-22)14-18-6-9-23(24(10-18)34-3)35-16-17-4-7-21(33-2)8-5-17/h4-13,15H,14,16H2,1-3H3,(H2,27,30)
AuxInfo	1/1/N:22,23,24,1,2,3,4,5,6,8,7,9,10,25,11,26,14,15,12,13,17,16,18,19,20,21,32,27,28,29,30,31,33,34,35/E:(4,5)(7,8)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;d7s9;s10d11s12;s1d2;s3d8;s7;s4d5;s6;s8d18;d16;;;;;s15;s14;d9s20;d10;s16d21;s11s22s28;s20s21s25;s21;s17s23;s19s24;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;s32;/rC:6.5128,-6.4295,0;6.8661,-4.7308,0;4.2896,-2.4241,0;7.4969,-6.6342,0;7.8503,-4.9355,0;4.6027,-3.3739,0;.868,1.5137,0;2.6402,-2.9627,0;;-.9762,2.4973,0;-1.7817,1.0945,0;0,1.0058,0;-.8675,1.5033,0;6.2024,-5.4788,0;3.3117,-2.2147,0;1.736,1.0058,0;8.1707,-5.8883,0;3.9312,-4.1218,0;2.9465,-3.92,0;1.736,-.0013,0;3.2858,.5022,0;-3.4491,1.7286,0;9.4629,-7.0416,0;2.5887,-5.6147,0;3.0028,-1.2637,0;5.2234,-5.2752,0;.868,-.4979,0;-1.9543,2.7071,0;2.6938,1.3168,0;-2.4549,1.8361,0;2.6938,-.3126,0;4.2858,.5023,0;9.1497,-6.0919,0;2.2784,-4.6641,0;4.2443,-5.0715,0;6.1793,-6.802,0;6.7089,-4.2562,0;4.6237,-2.0521,0;7.6521,-7.1095,0;8.1821,-4.5615,0;5.0921,-3.4764,0;.868,2.0137,0;2.1513,-2.858,0;-.4327,-.2506,0;-.605,2.8323,0;-1.8843,.6051,0;-3.3953,1.2315,0;-3.5029,2.2257,0;-3.9462,1.6748,0;8.988,-7.1982,0;9.9377,-6.885,0;9.6194,-7.5165,0;3.0641,-5.4596,0;2.1134,-5.7699,0;2.7439,-6.09,0;2.5272,-1.4182,0;3.4783,-1.1092,0;5.1215,-5.7647,0;5.3252,-4.7857,0;4.5358,.9353,0;4.5358,.0693,0;
Duplicates	DB16056
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16056.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16056.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16056.sdf