CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195866_p7 (2538608)

Formula C₁₆H₁₆ClN₄

MW 299.78

InChIKey WCPNPYMOBIWBME-BRSGLOFANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 2.677

PSA 65.45

MR 88.0618

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 236.22054

PM7_Total_Energy_ev -3185.10073

PM7_Electronic_Energy_ev -22648.3717

PM7_Dipole_Debye 26.915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.182

PM7_LUMO_Energy_ev -4.263

PM7_COSMO_Area_square_ang 324.93

PM7_COSMO_Volue_cubic_ang 348.45

PM7_Electron_Affinity_ev 4.263

PM7_Ionization_Energy_ev 11.182

PM7_Energy_Gap_ev 6.919

PM7_Global_Hardness_ev 3.4595

PM7_Global_Softness_ev 0.28905911258852435

PM7_Chemical_Potential_ev -7.7225

PM7_Electronigativity_ev 7.7225

PM7_Back_Donation_Energy_ev -0.864875

PM7_Electrophilicity_ev 8.61931005203064

OPENEYE_Name 2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylammonium

SMILES c1ccc2c(c1)c(nc(n2)c3ccc(cc3)Cl)NCC[NH3+]

Canonical_SMILES [NH3+]CCNc1nc(nc2c1cccc2)c1ccc(cc1)Cl

InChI 1/C16H15ClN4/c17-12-7-5-11(6-8-12)15-20-14-4-2-1-3-13(14)16(21-15)19-10-9-18/h1-8H,9-10,18H2,(H,19,20,21)/p+1/fC16H16ClN4/h18-19H/q+1

InChI_3D 1S/C16H15ClN4/c17-12-7-5-11(6-8-12)15-20-14-4-2-1-3-13(14)16(21-15)19-10-9-18/h1-8H,9-10,18H2,(H,19,20,21)/p+1

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,15,16,10,12,9,11,14,13,21,19,20,17,18/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNN+NClHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;s15;s11d14;d13s14;s15;s13s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s19;s19;s20;s19;/rC:;0,1.0056,0;.8679,-.4977,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3357,-2.499,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;5.2017,-2.9991,0;2.6037,-1.4989,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;4.0857,-2.932,0;4.5857,-2.066,0;3.2197,-2.432,0;3.7197,-1.566,0;5.4517,-2.5661,0;4.9517,-3.4321,0;2.1707,-1.7489,0;5.6347,-3.2491,0;

Duplicates CHEMBL5195866_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195866_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195866_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195866_p7.sdf

Formula	C₁₆H₁₆ClN₄
MW	299.78
InChIKey	WCPNPYMOBIWBME-BRSGLOFANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	2.677
PSA	65.45
MR	88.0618
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	236.22054
PM7_Total_Energy_ev	-3185.10073
PM7_Electronic_Energy_ev	-22648.3717
PM7_Dipole_Debye	26.915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.182
PM7_LUMO_Energy_ev	-4.263
PM7_COSMO_Area_square_ang	324.93
PM7_COSMO_Volue_cubic_ang	348.45
PM7_Electron_Affinity_ev	4.263
PM7_Ionization_Energy_ev	11.182
PM7_Energy_Gap_ev	6.919
PM7_Global_Hardness_ev	3.4595
PM7_Global_Softness_ev	0.28905911258852435
PM7_Chemical_Potential_ev	-7.7225
PM7_Electronigativity_ev	7.7225
PM7_Back_Donation_Energy_ev	-0.864875
PM7_Electrophilicity_ev	8.61931005203064
OPENEYE_Name	2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylammonium
SMILES	c1ccc2c(c1)c(nc(n2)c3ccc(cc3)Cl)NCC[NH3+]
Canonical_SMILES	[NH3+]CCNc1nc(nc2c1cccc2)c1ccc(cc1)Cl
InChI	1/C16H15ClN4/c17-12-7-5-11(6-8-12)15-20-14-4-2-1-3-13(14)16(21-15)19-10-9-18/h1-8H,9-10,18H2,(H,19,20,21)/p+1/fC16H16ClN4/h18-19H/q+1
InChI_3D	1S/C16H15ClN4/c17-12-7-5-11(6-8-12)15-20-14-4-2-1-3-13(14)16(21-15)19-10-9-18/h1-8H,9-10,18H2,(H,19,20,21)/p+1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,15,16,10,12,9,11,14,13,21,19,20,17,18/E:(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNN+NClHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;s10;;s15;s11d14;d13s14;s15;s13s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s19;s19;s20;s19;/rC:;0,1.0056,0;.8679,-.4977,0;4.3362,2.5082,0;5.2041,1.0059,0;.8679,1.5135,0;5.2065,3.0111,0;6.0745,1.5088,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;6.0801,2.5139,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3357,-2.499,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;5.2017,-2.9991,0;2.6037,-1.4989,0;6.946,3.0142,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.9027,2.7574,0;5.2036,.5059,0;.8679,2.0135,0;5.2049,3.5111,0;6.5068,1.2576,0;4.0857,-2.932,0;4.5857,-2.066,0;3.2197,-2.432,0;3.7197,-1.566,0;5.4517,-2.5661,0;4.9517,-3.4321,0;2.1707,-1.7489,0;5.6347,-3.2491,0;
Duplicates	CHEMBL5195866_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195866_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195866_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195866_p7.sdf