CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11679 (9385)

Formula C₂₁H₁₉N₃O₅

MW 393.4

InChIKey BALLNEJQLSTPIO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 4.2444

PSA 95.71

MR 106.772

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.6154

PM7_Total_Energy_ev -4868.7653

PM7_Electronic_Energy_ev -37986.5542

PM7_Dipole_Debye 4.29663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 401.89

PM7_COSMO_Volue_cubic_ang 444.29

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 3.384410693492043

OPENEYE_Name 6-(6,7-dimethoxyquinazolin-4-yl)oxy-~{N},2-dimethyl-benzofuran-3-carboxamide

SMILES c1cc(cc2c1c(c(o2)C)C(=O)NC)Oc3c4cc(c(cc4ncn3)OC)OC

Canonical_SMILES CNC(=O)c1c(C)oc2c1ccc(c2)Oc1ncnc2c1cc(OC)c(c2)OC

InChI 1/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25)/f/h22H

InChI_3D 1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25)

AuxInfo 1/1/N:18,19,20,21,2,1,5,3,4,6,15,12,7,8,10,11,13,14,9,17,16,24,22,23,25,28,29,26,27/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s7;d4s8;s5d7;s2d5;s3;s4d13;d9;s8;s9;s15;;;;d6s10;s6d16;s17s19;d17;s11s15;s12s16;s13s20;s14s21;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:5.2059,-1.9939,0;4.3393,-1.4936,0;.8679,-.4977,0;.8679,1.5135,0;3.4667,-3.0047,0;3.4735,1.0079,0;5.2127,-2.9939,0;1.7371,0,0;5.9631,-3.6655,0;1.7358,1.0056,0;4.342,-3.4999,0;3.4697,-1.999,0;;0,1.0056,0;5.5561,-4.5868,0;2.6038,-.4989,0;6.9406,-3.4548,0;6.0586,-5.4514,0;8.2244,-2.292,0;-1.732,-.0025,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;7.2469,-2.5028,0;7.6119,-4.196,0;4.5543,-4.4843,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;5.638,-1.7424,0;4.3386,-.9936,0;.8677,-.9977,0;.8679,2.0135,0;3.0344,-3.2559,0;3.9064,1.258,0;5.6262,-5.7026,0;6.4909,-5.2002,0;6.3098,-5.8837,0;8.3298,-2.7808,0;8.119,-1.8033,0;8.7132,-2.1867,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;6.9112,-2.1322,0;

Duplicates DB11679

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11679.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11679.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11679.sdf

Formula	C₂₁H₁₉N₃O₅
MW	393.4
InChIKey	BALLNEJQLSTPIO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	4.2444
PSA	95.71
MR	106.772
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.6154
PM7_Total_Energy_ev	-4868.7653
PM7_Electronic_Energy_ev	-37986.5542
PM7_Dipole_Debye	4.29663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	401.89
PM7_COSMO_Volue_cubic_ang	444.29
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	3.384410693492043
OPENEYE_Name	6-(6,7-dimethoxyquinazolin-4-yl)oxy-~{N},2-dimethyl-benzofuran-3-carboxamide
SMILES	c1cc(cc2c1c(c(o2)C)C(=O)NC)Oc3c4cc(c(cc4ncn3)OC)OC
Canonical_SMILES	CNC(=O)c1c(C)oc2c1ccc(c2)Oc1ncnc2c1cc(OC)c(c2)OC
InChI	1/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25)/f/h22H
InChI_3D	1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25)
AuxInfo	1/1/N:18,19,20,21,2,1,5,3,4,6,15,12,7,8,10,11,13,14,9,17,16,24,22,23,25,28,29,26,27/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s7;d4s8;s5d7;s2d5;s3;s4d13;d9;s8;s9;s15;;;;d6s10;s6d16;s17s19;d17;s11s15;s12s16;s13s20;s14s21;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:5.2059,-1.9939,0;4.3393,-1.4936,0;.8679,-.4977,0;.8679,1.5135,0;3.4667,-3.0047,0;3.4735,1.0079,0;5.2127,-2.9939,0;1.7371,0,0;5.9631,-3.6655,0;1.7358,1.0056,0;4.342,-3.4999,0;3.4697,-1.999,0;;0,1.0056,0;5.5561,-4.5868,0;2.6038,-.4989,0;6.9406,-3.4548,0;6.0586,-5.4514,0;8.2244,-2.292,0;-1.732,-.0025,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;7.2469,-2.5028,0;7.6119,-4.196,0;4.5543,-4.4843,0;2.6037,-1.4989,0;-.8653,-.5013,0;-.8675,1.5031,0;5.638,-1.7424,0;4.3386,-.9936,0;.8677,-.9977,0;.8679,2.0135,0;3.0344,-3.2559,0;3.9064,1.258,0;5.6262,-5.7026,0;6.4909,-5.2002,0;6.3098,-5.8837,0;8.3298,-2.7808,0;8.119,-1.8033,0;8.7132,-2.1867,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;6.9112,-2.1322,0;
Duplicates	DB11679
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11679.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11679.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11679.sdf