CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196537 (2539338)

Formula C₁₈H₁₉N₃

MW 277.37

InChIKey BAMRGUGQPLTELV-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.7577

PSA 51.8

MR 88.6484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.25272

PM7_Total_Energy_ev -3025.64302

PM7_Electronic_Energy_ev -22622.42975

PM7_Dipole_Debye 2.35712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 313.47

PM7_COSMO_Volue_cubic_ang 349.73

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.0132911392405064

OPENEYE_Name 4-(4-~{tert}-butylphenyl)quinazolin-2-amine

SMILES c1ccc2c(c1)c(nc(n2)N)c3ccc(cc3)C(C)(C)C

Canonical_SMILES Nc1nc2ccccc2c(n1)c1ccc(cc1)C(C)(C)C

InChI 1/C18H19N3/c1-18(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)20-17(19)21-16/h4-11H,1-3H3,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C18H19N3/c1-18(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)20-17(19)21-16/h4-11H,1-3H3,(H2,19,20,21)

AuxInfo 1/1/N:15,16,17,1,2,3,8,4,5,6,7,10,11,9,12,13,14,18,21,19,20/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9s10;;;;;s11s15s16s17;s12d14;d13s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s21;/rC:;0,1.0056,0;.8679,-.4977,0;3.4711,-2.7465,0;1.7361,-2.7463,0;3.4711,-3.7517,0;1.7361,-3.7515,0;.8679,1.5135,0;1.7371,0,0;2.6037,-2.2489,0;2.6035,-4.2593,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;3.6034,-6.0094,0;1.6034,-6.0092,0;2.6033,-7.0093,0;2.6034,-6.0093,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9038,-2.4959,0;1.3035,-2.4957,0;3.9048,-4.0004,0;1.3023,-4.0002,0;.8679,2.0135,0;3.6034,-5.5094,0;3.6033,-6.5094,0;4.1034,-6.0094,0;1.6033,-6.5092,0;1.6034,-5.5092,0;1.1034,-6.0092,0;3.1033,-7.0093,0;2.1033,-7.0093,0;2.6033,-7.5093,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates CHEMBL5196537

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196537.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196537.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196537.sdf

Formula	C₁₈H₁₉N₃
MW	277.37
InChIKey	BAMRGUGQPLTELV-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.7577
PSA	51.8
MR	88.6484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.25272
PM7_Total_Energy_ev	-3025.64302
PM7_Electronic_Energy_ev	-22622.42975
PM7_Dipole_Debye	2.35712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	313.47
PM7_COSMO_Volue_cubic_ang	349.73
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.0132911392405064
OPENEYE_Name	4-(4-~{tert}-butylphenyl)quinazolin-2-amine
SMILES	c1ccc2c(c1)c(nc(n2)N)c3ccc(cc3)C(C)(C)C
Canonical_SMILES	Nc1nc2ccccc2c(n1)c1ccc(cc1)C(C)(C)C
InChI	1/C18H19N3/c1-18(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)20-17(19)21-16/h4-11H,1-3H3,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C18H19N3/c1-18(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)20-17(19)21-16/h4-11H,1-3H3,(H2,19,20,21)
AuxInfo	1/1/N:15,16,17,1,2,3,8,4,5,6,7,10,11,9,12,13,14,18,21,19,20/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9s10;;;;;s11s15s16s17;s12d14;d13s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s21;/rC:;0,1.0056,0;.8679,-.4977,0;3.4711,-2.7465,0;1.7361,-2.7463,0;3.4711,-3.7517,0;1.7361,-3.7515,0;.8679,1.5135,0;1.7371,0,0;2.6037,-2.2489,0;2.6035,-4.2593,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;3.6034,-6.0094,0;1.6034,-6.0092,0;2.6033,-7.0093,0;2.6034,-6.0093,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9038,-2.4959,0;1.3035,-2.4957,0;3.9048,-4.0004,0;1.3023,-4.0002,0;.8679,2.0135,0;3.6034,-5.5094,0;3.6033,-6.5094,0;4.1034,-6.0094,0;1.6033,-6.5092,0;1.6034,-5.5092,0;1.1034,-6.0092,0;3.1033,-7.0093,0;2.1033,-7.0093,0;2.6033,-7.5093,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	CHEMBL5196537
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196537.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196537.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196537.sdf