CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03365 (3650)

Formula C₁₆H₁₅N₃O₃

MW 297.31

InChIKey BNDYIYYKEIXHNK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 3.1692

PSA 76.5

MR 84.0887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.55107

PM7_Total_Energy_ev -3610.48772

PM7_Electronic_Energy_ev -25114.41143

PM7_Dipole_Debye 4.63723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 313.69

PM7_COSMO_Volue_cubic_ang 340.61

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 3.4680648529815885

OPENEYE_Name 3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol

SMILES c1cc(cc(c1)O)Nc2c3cc(c(cc3ncn2)OC)OC

Canonical_SMILES COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)O

InChI 1/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)/f/h19H

InChI_3D 1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)

AuxInfo 1/1/N:15,16,1,2,3,6,4,5,7,10,11,8,9,12,13,14,17,18,19,20,21,22/F:m/rA:37nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;d5s8;s2d6;d3s6;s4;s5d12;s8;;;d7s9;s7d14;s10s14;s11;s12s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s19;s20;/rC:5.2047,-1.9966,0;4.3365,-1.5003,0;5.2061,-3.0018,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;4.3393,-3.5107,0;;0,1.0056,0;2.6038,-.4989,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3407,-4.5107,0;-.8653,-.5013,0;-.8675,1.5031,0;5.637,-1.7454,0;4.3358,-1.0003,0;5.6402,-3.2499,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;4.774,-4.7601,0;

Duplicates DB03365

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03365.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03365.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03365.sdf

Formula	C₁₆H₁₅N₃O₃
MW	297.31
InChIKey	BNDYIYYKEIXHNK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	3.1692
PSA	76.5
MR	84.0887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.55107
PM7_Total_Energy_ev	-3610.48772
PM7_Electronic_Energy_ev	-25114.41143
PM7_Dipole_Debye	4.63723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	313.69
PM7_COSMO_Volue_cubic_ang	340.61
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	3.4680648529815885
OPENEYE_Name	3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
SMILES	c1cc(cc(c1)O)Nc2c3cc(c(cc3ncn2)OC)OC
Canonical_SMILES	COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)O
InChI	1/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)/f/h19H
InChI_3D	1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)
AuxInfo	1/1/N:15,16,1,2,3,6,4,5,7,10,11,8,9,12,13,14,17,18,19,20,21,22/F:m/rA:37nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;d5s8;s2d6;d3s6;s4;s5d12;s8;;;d7s9;s7d14;s10s14;s11;s12s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s19;s20;/rC:5.2047,-1.9966,0;4.3365,-1.5003,0;5.2061,-3.0018,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;4.3393,-3.5107,0;;0,1.0056,0;2.6038,-.4989,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3407,-4.5107,0;-.8653,-.5013,0;-.8675,1.5031,0;5.637,-1.7454,0;4.3358,-1.0003,0;5.6402,-3.2499,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;4.774,-4.7601,0;
Duplicates	DB03365
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03365.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03365.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03365.sdf