CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190069 (2532244)

Formula C₂₀H₁₈FN₃O₂

MW 351.38

InChIKey OLMWFLPHCLSPFX-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.2289

PSA 70.26

MR 98.0684

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.23354

PM7_Total_Energy_ev -4313.53754

PM7_Electronic_Energy_ev -32306.16803

PM7_Dipole_Debye 5.47237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 360.64

PM7_COSMO_Volue_cubic_ang 400.92

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 2.955073055798277

OPENEYE_Name 4-(3,5-dimethoxyphenyl)-9-fluoro-5,6-dihydrobenzo[h]quinazolin-2-amine

SMILES c1cc(cc-2c1CCc3c2nc(nc3c4cc(cc(c4)OC)OC)N)F

Canonical_SMILES COc1cc(OC)cc(c1)c1nc(N)nc2c1CCc1c2cc(cc1)F

InChI 1/C20H18FN3O2/c1-25-14-7-12(8-15(10-14)26-2)18-16-6-4-11-3-5-13(21)9-17(11)19(16)24-20(22)23-18/h3,5,7-10H,4,6H2,1-2H3,(H2,22,23,24)/f/h22H2

InChI_3D 1S/C20H18FN3O2/c1-25-14-7-12(8-15(10-14)26-2)18-16-6-4-11-3-5-13(21)9-17(11)19(16)24-20(22)23-18/h3,5,7-10H,4,6H2,1-2H3,(H2,22,23,24)

AuxInfo 1/1/N:19,20,1,17,2,18,3,4,5,6,9,7,13,11,12,10,8,14,15,16,26,23,21,22,24,25/E:(1,2)(7,8)(14,15)(25,26)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5;s1d8;;s3d6;d4s6;s2d5;s7d10;s8s10;;s9;s10s17;;;s14d16;d15s16;s16;s11s19;s12s20;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;/rC:-.5031,.8809,0;;-4.8912,3.2784,0;-6.4012,2.4236,0;-1.5202,-.8698,0;-6.3865,4.1585,0;-5.396,2.4151,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-5.3814,4.1501,0;-6.9015,3.2953,0;-.5086,-.8754,0;-4.5316,.8935,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-3.0211,1.761,0;-5.3643,5.882,0;-8.4088,2.442,0;-5.0414,.0275,0;-3.5356,-.8539,0;-5.049,-1.7089,0;-4.8728,5.0111,0;-7.9015,3.3038,0;-.0122,-1.7435,0;-.2525,1.3136,0;.5,-.0019,0;-4.3912,3.2742,0;-6.6535,1.992,0;-1.772,-1.3018,0;-6.6316,4.5944,0;-2.0979,2.2528,0;-1.5418,1.9286,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-5.7997,5.6363,0;-4.9288,6.1277,0;-5.61,6.3175,0;-7.9779,2.1883,0;-8.8397,2.6956,0;-8.6624,2.0111,0;-4.8018,-2.1436,0;-5.5489,-1.7057,0;

Duplicates CHEMBL5190069

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190069.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190069.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190069.sdf

Formula	C₂₀H₁₈FN₃O₂
MW	351.38
InChIKey	OLMWFLPHCLSPFX-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.2289
PSA	70.26
MR	98.0684
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.23354
PM7_Total_Energy_ev	-4313.53754
PM7_Electronic_Energy_ev	-32306.16803
PM7_Dipole_Debye	5.47237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	360.64
PM7_COSMO_Volue_cubic_ang	400.92
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	2.955073055798277
OPENEYE_Name	4-(3,5-dimethoxyphenyl)-9-fluoro-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILES	c1cc(cc-2c1CCc3c2nc(nc3c4cc(cc(c4)OC)OC)N)F
Canonical_SMILES	COc1cc(OC)cc(c1)c1nc(N)nc2c1CCc1c2cc(cc1)F
InChI	1/C20H18FN3O2/c1-25-14-7-12(8-15(10-14)26-2)18-16-6-4-11-3-5-13(21)9-17(11)19(16)24-20(22)23-18/h3,5,7-10H,4,6H2,1-2H3,(H2,22,23,24)/f/h22H2
InChI_3D	1S/C20H18FN3O2/c1-25-14-7-12(8-15(10-14)26-2)18-16-6-4-11-3-5-13(21)9-17(11)19(16)24-20(22)23-18/h3,5,7-10H,4,6H2,1-2H3,(H2,22,23,24)
AuxInfo	1/1/N:19,20,1,17,2,18,3,4,5,6,9,7,13,11,12,10,8,14,15,16,26,23,21,22,24,25/E:(1,2)(7,8)(14,15)(25,26)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5;s1d8;;s3d6;d4s6;s2d5;s7d10;s8s10;;s9;s10s17;;;s14d16;d15s16;s16;s11s19;s12s20;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;/rC:-.5031,.8809,0;;-4.8912,3.2784,0;-6.4012,2.4236,0;-1.5202,-.8698,0;-6.3865,4.1585,0;-5.396,2.4151,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-5.3814,4.1501,0;-6.9015,3.2953,0;-.5086,-.8754,0;-4.5316,.8935,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-3.0211,1.761,0;-5.3643,5.882,0;-8.4088,2.442,0;-5.0414,.0275,0;-3.5356,-.8539,0;-5.049,-1.7089,0;-4.8728,5.0111,0;-7.9015,3.3038,0;-.0122,-1.7435,0;-.2525,1.3136,0;.5,-.0019,0;-4.3912,3.2742,0;-6.6535,1.992,0;-1.772,-1.3018,0;-6.6316,4.5944,0;-2.0979,2.2528,0;-1.5418,1.9286,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-5.7997,5.6363,0;-4.9288,6.1277,0;-5.61,6.3175,0;-7.9779,2.1883,0;-8.8397,2.6956,0;-8.6624,2.0111,0;-4.8018,-2.1436,0;-5.5489,-1.7057,0;
Duplicates	CHEMBL5190069
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190069.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190069.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190069.sdf