CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198386 (2541307)

Formula C₁₅H₁₃N₃O

MW 251.29

InChIKey CUSJWWGUDQVSKR-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.4688

PSA 61.03

MR 75.8704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.74674

PM7_Total_Energy_ev -2870.49121

PM7_Electronic_Energy_ev -19860.48959

PM7_Dipole_Debye 2.00453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 268.44

PM7_COSMO_Volue_cubic_ang 296.12

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.8095

PM7_Electronigativity_ev 4.8095

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 3.015420447138574

OPENEYE_Name 4-(2-methoxyphenyl)quinazolin-2-amine

SMILES c1ccc2c(c1)c(nc(n2)N)c3ccccc3OC

Canonical_SMILES COc1ccccc1c1nc(N)nc2c1cccc2

InChI 1/C15H13N3O/c1-19-13-9-5-3-7-11(13)14-10-6-2-4-8-12(10)17-15(16)18-14/h2-9H,1H3,(H2,16,17,18)/f/h16H2

InChI_3D 1S/C15H13N3O/c1-19-13-9-5-3-7-11(13)14-10-6-2-4-8-12(10)17-15(16)18-14/h2-9H,1H3,(H2,16,17,18)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,16,17,19/F:m/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;;;s11d14;d13s14;s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s18;s18;/rC:;3.4756,-3.749,0;0,1.0056,0;2.6125,-4.254,0;.8679,-.4977,0;3.4756,-2.749,0;.8679,1.5135,0;1.7405,-3.7539,0;1.7371,0,0;2.6037,-2.2489,0;1.7358,1.0056,0;1.7317,-2.7488,0;2.6038,-.4989,0;3.4735,1.0079,0;-.0004,-2.7538,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;.8642,-2.2513,0;-.4326,-.2506,0;3.9093,-3.9978,0;-.4337,1.2543,0;2.6146,-4.754,0;.8677,-.9977,0;3.9083,-2.4984,0;.8679,2.0135,0;1.3089,-4.0065,0;.2509,-3.1861,0;-.2516,-2.3215,0;-.4327,-3.0051,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates CHEMBL5198386

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198386.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198386.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198386.sdf

Formula	C₁₅H₁₃N₃O
MW	251.29
InChIKey	CUSJWWGUDQVSKR-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.4688
PSA	61.03
MR	75.8704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.74674
PM7_Total_Energy_ev	-2870.49121
PM7_Electronic_Energy_ev	-19860.48959
PM7_Dipole_Debye	2.00453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	268.44
PM7_COSMO_Volue_cubic_ang	296.12
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.8095
PM7_Electronigativity_ev	4.8095
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	3.015420447138574
OPENEYE_Name	4-(2-methoxyphenyl)quinazolin-2-amine
SMILES	c1ccc2c(c1)c(nc(n2)N)c3ccccc3OC
Canonical_SMILES	COc1ccccc1c1nc(N)nc2c1cccc2
InChI	1/C15H13N3O/c1-19-13-9-5-3-7-11(13)14-10-6-2-4-8-12(10)17-15(16)18-14/h2-9H,1H3,(H2,16,17,18)/f/h16H2
InChI_3D	1S/C15H13N3O/c1-19-13-9-5-3-7-11(13)14-10-6-2-4-8-12(10)17-15(16)18-14/h2-9H,1H3,(H2,16,17,18)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,16,17,19/F:m/rA:32nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;;;s11d14;d13s14;s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s18;s18;/rC:;3.4756,-3.749,0;0,1.0056,0;2.6125,-4.254,0;.8679,-.4977,0;3.4756,-2.749,0;.8679,1.5135,0;1.7405,-3.7539,0;1.7371,0,0;2.6037,-2.2489,0;1.7358,1.0056,0;1.7317,-2.7488,0;2.6038,-.4989,0;3.4735,1.0079,0;-.0004,-2.7538,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;.8642,-2.2513,0;-.4326,-.2506,0;3.9093,-3.9978,0;-.4337,1.2543,0;2.6146,-4.754,0;.8677,-.9977,0;3.9083,-2.4984,0;.8679,2.0135,0;1.3089,-4.0065,0;.2509,-3.1861,0;-.2516,-2.3215,0;-.4327,-3.0051,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	CHEMBL5198386
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198386.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198386.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198386.sdf