CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105907 (6166)

Formula C₁₆H₂₁N₃

MW 255.36

InChIKey AFUVSAADCXPBTR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.0835

PSA 37.81

MR 80.3787

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.01261

PM7_Total_Energy_ev -2807.54496

PM7_Electronic_Energy_ev -20992.73574

PM7_Dipole_Debye 4.30209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 293.78

PM7_COSMO_Volue_cubic_ang 330.73

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 2.9713551233396585

OPENEYE_Name ~{N}-[(1~{R})-1-cyclohexylethyl]quinazolin-4-amine

SMILES c1ccc2c(c1)c(ncn2)NC(C3CCCCC3)C

Canonical_SMILES C[C@H](C1CCCCC1)Nc1ncnc2c1cccc2

InChI 1/C16H21N3/c1-12(13-7-3-2-4-8-13)19-16-14-9-5-6-10-15(14)17-11-18-16/h5-6,9-13H,2-4,7-8H2,1H3,(H,17,18,19)/f/h19H

InChI_3D 1S/C16H21N3/c1-12(13-7-3-2-4-8-13)19-16-14-9-5-6-10-15(14)17-11-18-16/h5-6,9-13H,2-4,7-8H2,1H3,(H,17,18,19)/t12-/m1/s1

AuxInfo 1/1/N:15,9,10,11,1,2,12,13,3,4,5,16,14,6,7,8,17,18,19/E:(3,4)(7,8)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s6;;s9;s9;s10;s11;s12s13;;s14s15;d5s7;s5d8;s8s16;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s19;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;2.9474,-6.2436,0;3.7141,-5.6016,0;2.006,-5.9061,0;3.5377,-4.612,0;1.8296,-4.9165,0;2.5945,-4.2644,0;3.9697,-1.883,0;3.4697,-2.749,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;2.6986,-6.6774,0;3.3307,-6.5647,0;3.9641,-6.0346,0;4.1838,-5.4302,0;1.506,-5.9075,0;1.9211,-6.3988,0;4.0377,-4.612,0;3.6255,-4.1198,0;1.5771,-4.485,0;1.3604,-5.0893,0;2.2103,-3.9445,0;3.5367,-1.6329,0;4.2198,-1.45,0;4.4027,-2.133,0;3.9026,-2.999,0;2.1706,-2.4989,0;

Duplicates CHEMBL105907;CHEMBL320913

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105907.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105907.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105907.sdf

Formula	C₁₆H₂₁N₃
MW	255.36
InChIKey	AFUVSAADCXPBTR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.0835
PSA	37.81
MR	80.3787
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.01261
PM7_Total_Energy_ev	-2807.54496
PM7_Electronic_Energy_ev	-20992.73574
PM7_Dipole_Debye	4.30209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	293.78
PM7_COSMO_Volue_cubic_ang	330.73
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	2.9713551233396585
OPENEYE_Name	~{N}-[(1~{R})-1-cyclohexylethyl]quinazolin-4-amine
SMILES	c1ccc2c(c1)c(ncn2)NC(C3CCCCC3)C
Canonical_SMILES	C[C@H](C1CCCCC1)Nc1ncnc2c1cccc2
InChI	1/C16H21N3/c1-12(13-7-3-2-4-8-13)19-16-14-9-5-6-10-15(14)17-11-18-16/h5-6,9-13H,2-4,7-8H2,1H3,(H,17,18,19)/f/h19H
InChI_3D	1S/C16H21N3/c1-12(13-7-3-2-4-8-13)19-16-14-9-5-6-10-15(14)17-11-18-16/h5-6,9-13H,2-4,7-8H2,1H3,(H,17,18,19)/t12-/m1/s1
AuxInfo	1/1/N:15,9,10,11,1,2,12,13,3,4,5,16,14,6,7,8,17,18,19/E:(3,4)(7,8)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s6;;s9;s9;s10;s11;s12s13;;s14s15;d5s7;s5d8;s8s16;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s19;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;2.9474,-6.2436,0;3.7141,-5.6016,0;2.006,-5.9061,0;3.5377,-4.612,0;1.8296,-4.9165,0;2.5945,-4.2644,0;3.9697,-1.883,0;3.4697,-2.749,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;2.6986,-6.6774,0;3.3307,-6.5647,0;3.9641,-6.0346,0;4.1838,-5.4302,0;1.506,-5.9075,0;1.9211,-6.3988,0;4.0377,-4.612,0;3.6255,-4.1198,0;1.5771,-4.485,0;1.3604,-5.0893,0;2.2103,-3.9445,0;3.5367,-1.6329,0;4.2198,-1.45,0;4.4027,-2.133,0;3.9026,-2.999,0;2.1706,-2.4989,0;
Duplicates	CHEMBL105907;CHEMBL320913
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105907.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105907.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105907.sdf