CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02402 (2671)

Formula C₁₅H₁₄N₄O₂

MW 282.3

InChIKey CPZJZAIZIMCJRC-KARVIEMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 3.7575

PSA 96.28

MR 81.3548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.56591

PM7_Total_Energy_ev -3365.70778

PM7_Electronic_Energy_ev -23334.41775

PM7_Dipole_Debye 2.5822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 295.2

PM7_COSMO_Volue_cubic_ang 321.2

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 2.7271356188150624

OPENEYE_Name 5-(4-methoxyphenoxy)quinazoline-2,4-diamine

SMILES c1cc2c(c(c1)Oc3ccc(cc3)OC)c(nc(n2)N)N

Canonical_SMILES COc1ccc(cc1)Oc1cccc2c1c(N)nc(n2)N

InChI 1/C15H14N4O2/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)/f/h16-17H2

InChI_3D 1S/C15H14N4O2/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)

AuxInfo 1/1/N:15,1,2,3,6,7,4,5,11,10,9,12,8,13,14,18,19,16,17,21,20/E:(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;s4d5;s6d7;d3s8;s8;;;s9d14;d13s14;s13;s14;s10s12;s11s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;s18;s19;s19;/rC:0,1.0056,0;.8679,1.5135,0;;-.6457,-3.3722,0;-1.5127,-1.8694,0;-1.5164,-3.8746,0;-2.3834,-2.3717,0;1.7371,0,0;1.7358,1.0056,0;-.6482,-2.3722,0;-2.3896,-3.3768,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;-3.2561,-4.8766,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-3.2558,-3.8766,0;-.4337,1.2543,0;.8679,2.0135,0;-.4326,-.2506,0;-.2124,-3.6217,0;-1.5118,-1.3694,0;-1.515,-4.3746,0;-2.8156,-2.1203,0;-2.7561,-4.8767,0;-3.7561,-4.8764,0;-3.2563,-5.3766,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;

Duplicates DB02402

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02402.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02402.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02402.sdf

Formula	C₁₅H₁₄N₄O₂
MW	282.3
InChIKey	CPZJZAIZIMCJRC-KARVIEMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	3.7575
PSA	96.28
MR	81.3548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.56591
PM7_Total_Energy_ev	-3365.70778
PM7_Electronic_Energy_ev	-23334.41775
PM7_Dipole_Debye	2.5822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	295.2
PM7_COSMO_Volue_cubic_ang	321.2
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	2.7271356188150624
OPENEYE_Name	5-(4-methoxyphenoxy)quinazoline-2,4-diamine
SMILES	c1cc2c(c(c1)Oc3ccc(cc3)OC)c(nc(n2)N)N
Canonical_SMILES	COc1ccc(cc1)Oc1cccc2c1c(N)nc(n2)N
InChI	1/C15H14N4O2/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)/f/h16-17H2
InChI_3D	1S/C15H14N4O2/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
AuxInfo	1/1/N:15,1,2,3,6,7,4,5,11,10,9,12,8,13,14,18,19,16,17,21,20/E:(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;s4d5;s6d7;d3s8;s8;;;s9d14;d13s14;s13;s14;s10s12;s11s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;s18;s19;s19;/rC:0,1.0056,0;.8679,1.5135,0;;-.6457,-3.3722,0;-1.5127,-1.8694,0;-1.5164,-3.8746,0;-2.3834,-2.3717,0;1.7371,0,0;1.7358,1.0056,0;-.6482,-2.3722,0;-2.3896,-3.3768,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;-3.2561,-4.8766,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-3.2558,-3.8766,0;-.4337,1.2543,0;.8679,2.0135,0;-.4326,-.2506,0;-.2124,-3.6217,0;-1.5118,-1.3694,0;-1.515,-4.3746,0;-2.8156,-2.1203,0;-2.7561,-4.8767,0;-3.7561,-4.8764,0;-3.2563,-5.3766,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;
Duplicates	DB02402
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02402.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02402.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02402.sdf