CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195866_p0 (2538607)

Formula C₁₆H₁₅ClN₄

MW 298.77

InChIKey WCPNPYMOBIWBME-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.0941

PSA 63.83

MR 86.8041

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.56803

PM7_Total_Energy_ev -3178.56985

PM7_Electronic_Energy_ev -22336.10892

PM7_Dipole_Debye 3.82146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 321.88

PM7_COSMO_Volue_cubic_ang 345.65

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 3.3266132832729154

OPENEYE_Name ~{N}'-[2-(4-chlorophenyl)quinazolin-4-yl]ethane-1,2-diamine

SMILES c1ccc2c(c1)c(nc(n2)c3ccc(cc3)Cl)NCCN

Canonical_SMILES NCCNc1nc(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)/f/h19H

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)

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:36nCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHH/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;/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;4.5857,-2.066,0;4.0857,-2.932,0;3.2197,-2.432,0;3.7197,-1.566,0;5.6347,-2.7491,0;5.2016,-3.4991,0;2.1707,-1.7489,0;

Duplicates CHEMBL5195866_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195866_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195866_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195866_p0.sdf

Formula	C₁₆H₁₅ClN₄
MW	298.77
InChIKey	WCPNPYMOBIWBME-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.0941
PSA	63.83
MR	86.8041
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.56803
PM7_Total_Energy_ev	-3178.56985
PM7_Electronic_Energy_ev	-22336.10892
PM7_Dipole_Debye	3.82146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	321.88
PM7_COSMO_Volue_cubic_ang	345.65
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	3.3266132832729154
OPENEYE_Name	~{N}'-[2-(4-chlorophenyl)quinazolin-4-yl]ethane-1,2-diamine
SMILES	c1ccc2c(c1)c(nc(n2)c3ccc(cc3)Cl)NCCN
Canonical_SMILES	NCCNc1nc(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)/f/h19H
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)
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:36nCCCCCCCCCCCCCCCCNNNNClHHHHHHHHHHHHHHH/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;/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;4.5857,-2.066,0;4.0857,-2.932,0;3.2197,-2.432,0;3.7197,-1.566,0;5.6347,-2.7491,0;5.2016,-3.4991,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5195866_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195866_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195866_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195866_p0.sdf