CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193199_s0_p0 (2535675)

Formula C₁₉H₂₄N₄O

MW 324.42

InChIKey JFMIVGZVXAYZIQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.9835

PSA 77.83

MR 96.5164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.62099

PM7_Total_Energy_ev -3697.10349

PM7_Electronic_Energy_ev -29704.73888

PM7_Dipole_Debye 2.38811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -1.55

PM7_COSMO_Area_square_ang 362.06

PM7_COSMO_Volue_cubic_ang 418.69

PM7_Electron_Affinity_ev 1.55

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -5.382

PM7_Electronigativity_ev 5.382

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.7794786012526096

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

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

Canonical_SMILES CCCc1nc(nc2c1cc(cc2)c1cnco1)[C@@H](CC(C)C)N

InChI 1/C19H24N4O/c1-4-5-16-14-9-13(18-10-21-11-24-18)6-7-17(14)23-19(22-16)15(20)8-12(2)3/h6-7,9-12,15H,4-5,8,20H2,1-3H3

InChI_3D 1S/C19H24N4O/c1-4-5-16-14-9-13(18-10-21-11-24-18)6-7-17(14)23-19(22-16)15(20)8-12(2)3/h6-7,9-12,15H,4-5,8,20H2,1-3H3/t15-/m1/s1

AuxInfo 1/0/N:12,13,14,16,15,1,2,17,3,4,5,19,7,6,18,10,8,9,11,23,20,22,21,24/E:(2,3)/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4s7;s6;;;;;s10;s12s15;;s11s17;s13s14s17;s4d5;s8d11;d10s11;s18;s5s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;s23;/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;2.6036,-3.4989,0;2.473,2.7396,0;2.8386,4.1058,0;2.6037,-1.4989,0;2.6036,-2.4989,0;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;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-1.8821,.396,0;-2.1512,-2.1628,0;2.1036,-3.4989,0;3.1036,-3.4989,0;2.6035,-3.9989,0;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;2.1037,-1.4989,0;3.1037,-1.4989,0;3.1036,-2.4989,0;2.1036,-2.4989,0;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 CHEMBL5193199_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193199_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193199_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193199_s0_p0.sdf

Formula	C₁₉H₂₄N₄O
MW	324.42
InChIKey	JFMIVGZVXAYZIQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.9835
PSA	77.83
MR	96.5164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.62099
PM7_Total_Energy_ev	-3697.10349
PM7_Electronic_Energy_ev	-29704.73888
PM7_Dipole_Debye	2.38811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-1.55
PM7_COSMO_Area_square_ang	362.06
PM7_COSMO_Volue_cubic_ang	418.69
PM7_Electron_Affinity_ev	1.55
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-5.382
PM7_Electronigativity_ev	5.382
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.7794786012526096
OPENEYE_Name	(1~{R})-3-methyl-1-(6-oxazol-5-yl-4-propyl-quinazolin-2-yl)butan-1-amine
SMILES	c1cc2c(cc1c3cnco3)c(nc(n2)C(CC(C)C)N)CCC
Canonical_SMILES	CCCc1nc(nc2c1cc(cc2)c1cnco1)[C@@H](CC(C)C)N
InChI	1/C19H24N4O/c1-4-5-16-14-9-13(18-10-21-11-24-18)6-7-17(14)23-19(22-16)15(20)8-12(2)3/h6-7,9-12,15H,4-5,8,20H2,1-3H3
InChI_3D	1S/C19H24N4O/c1-4-5-16-14-9-13(18-10-21-11-24-18)6-7-17(14)23-19(22-16)15(20)8-12(2)3/h6-7,9-12,15H,4-5,8,20H2,1-3H3/t15-/m1/s1
AuxInfo	1/0/N:12,13,14,16,15,1,2,17,3,4,5,19,7,6,18,10,8,9,11,23,20,22,21,24/E:(2,3)/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d3;s2d6;d4s7;s6;;;;;s10;s12s15;;s11s17;s13s14s17;s4d5;s8d11;d10s11;s18;s5s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;s23;/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;2.6036,-3.4989,0;2.473,2.7396,0;2.8386,4.1058,0;2.6037,-1.4989,0;2.6036,-2.4989,0;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;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-1.8821,.396,0;-2.1512,-2.1628,0;2.1036,-3.4989,0;3.1036,-3.4989,0;2.6035,-3.9989,0;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;2.1037,-1.4989,0;3.1037,-1.4989,0;3.1036,-2.4989,0;2.1036,-2.4989,0;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	CHEMBL5193199_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193199_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193199_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193199_s0_p0.sdf