CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193040_s0_p0 (2535497)

Formula C₁₇H₂₀N₄O₂

MW 312.37

InChIKey PHVBRMCYTZAOLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 4.0396

PSA 87.06

MR 88.4284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.48864

PM7_Total_Energy_ev -3692.14901

PM7_Electronic_Energy_ev -27851.77641

PM7_Dipole_Debye 1.11427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -1.42

PM7_COSMO_Area_square_ang 340.28

PM7_COSMO_Volue_cubic_ang 384.59

PM7_Electron_Affinity_ev 1.42

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 3.604926570016903

OPENEYE_Name (1~{R})-1-(4-methoxy-6-oxazol-5-yl-quinazolin-2-yl)-3-methyl-butan-1-amine

SMILES c1cc2c(cc1c3cnco3)c(nc(n2)C(CC(C)C)N)OC

Canonical_SMILES COc1nc(nc2c1cc(cc2)c1cnco1)[C@@H](CC(C)C)N

InChI 1/C17H20N4O2/c1-10(2)6-13(18)16-20-14-5-4-11(15-8-19-9-23-15)7-12(14)17(21-16)22-3/h4-5,7-10,13H,6,18H2,1-3H3

InChI_3D 1S/C17H20N4O2/c1-10(2)6-13(18)16-20-14-5-4-11(15-8-19-9-23-15)7-12(14)17(21-16)22-3/h4-5,7-10,13H,6,18H2,1-3H3/t13-/m1/s1

AuxInfo 1/0/N:12,13,14,1,2,15,3,4,5,17,7,6,16,8,9,11,10,21,18,19,20,23,22/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4s7;s6;;;;;;s11s15;s12s13s15;s4d5;s8d11;d10s11;s16;s5s9;s10s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s21;s21;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;-1.7782,-.0931,0;-1.9477,-1.706,0;1.7371,0,0;;1.7358,1.0056,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;2.473,2.7396,0;2.8386,4.1058,0;1.7376,-2.7488,0;3.8391,2.374,0;4.3394,1.5082,0;3.3388,3.2399,0;-2.4475,-.838,0;2.6012,1.5123,0;3.4748,.0023,0;4.8396,.6423,0;-.9654,-1.4965,0;2.6037,-2.2489,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-1.8821,.396,0;-2.1512,-2.1628,0;2.2228,3.1726,0;2.7231,2.3067,0;2.04,2.4895,0;2.4056,3.8556,0;3.2715,4.3559,0;2.5884,4.5387,0;1.4876,-2.3158,0;1.9876,-3.1819,0;1.3046,-2.9988,0;3.4062,2.1239,0;4.272,2.6242,0;4.7723,1.7583,0;3.7718,3.49,0;5.3396,.6425,0;4.5898,.2092,0;

Duplicates CHEMBL5193040_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193040_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193040_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193040_s0_p0.sdf

Formula	C₁₇H₂₀N₄O₂
MW	312.37
InChIKey	PHVBRMCYTZAOLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	4.0396
PSA	87.06
MR	88.4284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.48864
PM7_Total_Energy_ev	-3692.14901
PM7_Electronic_Energy_ev	-27851.77641
PM7_Dipole_Debye	1.11427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-1.42
PM7_COSMO_Area_square_ang	340.28
PM7_COSMO_Volue_cubic_ang	384.59
PM7_Electron_Affinity_ev	1.42
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	3.604926570016903
OPENEYE_Name	(1~{R})-1-(4-methoxy-6-oxazol-5-yl-quinazolin-2-yl)-3-methyl-butan-1-amine
SMILES	c1cc2c(cc1c3cnco3)c(nc(n2)C(CC(C)C)N)OC
Canonical_SMILES	COc1nc(nc2c1cc(cc2)c1cnco1)[C@@H](CC(C)C)N
InChI	1/C17H20N4O2/c1-10(2)6-13(18)16-20-14-5-4-11(15-8-19-9-23-15)7-12(14)17(21-16)22-3/h4-5,7-10,13H,6,18H2,1-3H3
InChI_3D	1S/C17H20N4O2/c1-10(2)6-13(18)16-20-14-5-4-11(15-8-19-9-23-15)7-12(14)17(21-16)22-3/h4-5,7-10,13H,6,18H2,1-3H3/t13-/m1/s1
AuxInfo	1/0/N:12,13,14,1,2,15,3,4,5,17,7,6,16,8,9,11,10,21,18,19,20,23,22/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4s7;s6;;;;;;s11s15;s12s13s15;s4d5;s8d11;d10s11;s16;s5s9;s10s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s21;s21;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;-1.7782,-.0931,0;-1.9477,-1.706,0;1.7371,0,0;;1.7358,1.0056,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;2.473,2.7396,0;2.8386,4.1058,0;1.7376,-2.7488,0;3.8391,2.374,0;4.3394,1.5082,0;3.3388,3.2399,0;-2.4475,-.838,0;2.6012,1.5123,0;3.4748,.0023,0;4.8396,.6423,0;-.9654,-1.4965,0;2.6037,-2.2489,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-1.8821,.396,0;-2.1512,-2.1628,0;2.2228,3.1726,0;2.7231,2.3067,0;2.04,2.4895,0;2.4056,3.8556,0;3.2715,4.3559,0;2.5884,4.5387,0;1.4876,-2.3158,0;1.9876,-3.1819,0;1.3046,-2.9988,0;3.4062,2.1239,0;4.272,2.6242,0;4.7723,1.7583,0;3.7718,3.49,0;5.3396,.6425,0;4.5898,.2092,0;
Duplicates	CHEMBL5193040_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193040_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193040_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193040_s0_p0.sdf