CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16703 (13079)

Formula C₂₆H₂₄N₆O₂

MW 452.51

InChIKey GKHIVNAUVKXIIY-WGRKTHMDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 5.284

PSA 104.82

MR 132.891

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.45547

PM7_Total_Energy_ev -5223.02715

PM7_Electronic_Energy_ev -48265.61699

PM7_Dipole_Debye 9.38173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -1.34

PM7_COSMO_Area_square_ang 441.2

PM7_COSMO_Volue_cubic_ang 537.66

PM7_Electron_Affinity_ev 1.34

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 3.418548909338787

OPENEYE_Name 2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-isopropyl-acetamide

SMILES c1ccc2c(c1)c(nc(n2)c3cccc(c3)OCC(=O)NC(C)C)Nc4ccc5c(c4)cn[nH]5

Canonical_SMILES CC(NC(=O)COc1cccc(c1)c1nc(Nc2ccc3c(c2)cn[nH]3)c2c(n1)cccc2)C

InChI 1/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)/f/h28-29,32H

InChI_3D 1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)

AuxInfo 1/1/N:23,24,1,2,3,5,9,4,6,8,7,10,11,12,25,26,15,14,18,19,13,17,16,22,21,20,27,32,31,28,29,30,33,34/E:(1,2)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;;;d4;s10s12;s5d11;d6s13;s7d14;s8d10;d9s11;s13;s15;;;;s22;s23s24;d12;s16d21;d20s21;s17s27;s18s20;s22s26;d22;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;s31;s32;/rC:;0,1.0056,0;5.2042,3.0123,0;.8679,-.4977,0;4.3405,2.5082,0;.8679,1.5135,0;4.3397,-3.5115,0;3.471,-3.0048,0;6.0756,2.5112,0;4.3371,-1.4999,0;5.2108,1.0071,0;6.1631,-1.6828,0;1.7371,0,0;5.2057,-1.9954,0;4.3394,1.5082,0;1.7358,1.0056,0;5.207,-3.0025,0;3.4697,-1.999,0;6.0833,1.5061,0;2.6038,-.4989,0;3.4735,1.0079,0;8.6805,2.0107,0;10.0454,2.647,0;9.0424,4.3773,0;7.8154,1.5091,0;9.5439,3.5122,0;6.7562,-2.4968,0;2.6012,1.5123,0;3.4748,.0023,0;6.1653,-3.3122,0;2.6037,-1.4989,0;8.6788,3.0107,0;9.5474,1.5122,0;6.9502,1.0076,0;-.4326,-.2506,0;-.4337,1.2543,0;5.2026,3.5122,0;.8677,-.9977,0;3.9071,2.7574,0;.8679,2.0135,0;4.3404,-4.0115,0;3.0376,-3.2541,0;6.5075,2.7632,0;4.3361,-.9999,0;5.2102,.5071,0;6.3169,-1.2071,0;10.478,2.8978,0;9.6129,2.3963,0;10.2962,2.2145,0;8.6098,4.1266,0;9.475,4.6281,0;8.7916,4.8099,0;7.5646,1.9417,0;8.0661,1.0766,0;9.9765,3.7629,0;6.3204,-3.7875,0;2.1707,-1.7489,0;8.2453,3.2599,0;

Duplicates DB16703

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16703.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16703.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16703.sdf

Formula	C₂₆H₂₄N₆O₂
MW	452.51
InChIKey	GKHIVNAUVKXIIY-WGRKTHMDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	5.284
PSA	104.82
MR	132.891
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.45547
PM7_Total_Energy_ev	-5223.02715
PM7_Electronic_Energy_ev	-48265.61699
PM7_Dipole_Debye	9.38173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-1.34
PM7_COSMO_Area_square_ang	441.2
PM7_COSMO_Volue_cubic_ang	537.66
PM7_Electron_Affinity_ev	1.34
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	3.418548909338787
OPENEYE_Name	2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-isopropyl-acetamide
SMILES	c1ccc2c(c1)c(nc(n2)c3cccc(c3)OCC(=O)NC(C)C)Nc4ccc5c(c4)cn[nH]5
Canonical_SMILES	CC(NC(=O)COc1cccc(c1)c1nc(Nc2ccc3c(c2)cn[nH]3)c2c(n1)cccc2)C
InChI	1/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)/f/h28-29,32H
InChI_3D	1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
AuxInfo	1/1/N:23,24,1,2,3,5,9,4,6,8,7,10,11,12,25,26,15,14,18,19,13,17,16,22,21,20,27,32,31,28,29,30,33,34/E:(1,2)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;s3;;;;d4;s10s12;s5d11;d6s13;s7d14;s8d10;d9s11;s13;s15;;;;s22;s23s24;d12;s16d21;d20s21;s17s27;s18s20;s22s26;d22;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;s31;s32;/rC:;0,1.0056,0;5.2042,3.0123,0;.8679,-.4977,0;4.3405,2.5082,0;.8679,1.5135,0;4.3397,-3.5115,0;3.471,-3.0048,0;6.0756,2.5112,0;4.3371,-1.4999,0;5.2108,1.0071,0;6.1631,-1.6828,0;1.7371,0,0;5.2057,-1.9954,0;4.3394,1.5082,0;1.7358,1.0056,0;5.207,-3.0025,0;3.4697,-1.999,0;6.0833,1.5061,0;2.6038,-.4989,0;3.4735,1.0079,0;8.6805,2.0107,0;10.0454,2.647,0;9.0424,4.3773,0;7.8154,1.5091,0;9.5439,3.5122,0;6.7562,-2.4968,0;2.6012,1.5123,0;3.4748,.0023,0;6.1653,-3.3122,0;2.6037,-1.4989,0;8.6788,3.0107,0;9.5474,1.5122,0;6.9502,1.0076,0;-.4326,-.2506,0;-.4337,1.2543,0;5.2026,3.5122,0;.8677,-.9977,0;3.9071,2.7574,0;.8679,2.0135,0;4.3404,-4.0115,0;3.0376,-3.2541,0;6.5075,2.7632,0;4.3361,-.9999,0;5.2102,.5071,0;6.3169,-1.2071,0;10.478,2.8978,0;9.6129,2.3963,0;10.2962,2.2145,0;8.6098,4.1266,0;9.475,4.6281,0;8.7916,4.8099,0;7.5646,1.9417,0;8.0661,1.0766,0;9.9765,3.7629,0;6.3204,-3.7875,0;2.1707,-1.7489,0;8.2453,3.2599,0;
Duplicates	DB16703
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16703.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16703.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16703.sdf