CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186552 (2528404)

Formula C₂₀H₁₈F₂N₆

MW 380.4

InChIKey ADHIYNKWKQQREL-WMQLBYIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.7496

PSA 78.52

MR 104.868

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.40727

PM7_Total_Energy_ev -4746.19799

PM7_Electronic_Energy_ev -35338.95487

PM7_Dipole_Debye 4.74224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 396.14

PM7_COSMO_Volue_cubic_ang 430.96

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 2.7423006891068114

OPENEYE_Name ~{N}2-[(2,4-difluorophenyl)methyl]-7-methyl-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)quinazoline-2,4-diamine

SMILES c1cc(cc2c1c(nc(n2)NCc3ccc(cc3F)F)Nc4cc([nH]n4)C)C

Canonical_SMILES Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)cc(cc2)C

InChI 1/C20H18F2N6/c1-11-3-6-15-17(7-11)24-20(23-10-13-4-5-14(21)9-16(13)22)26-19(15)25-18-8-12(2)27-28-18/h3-9H,10H2,1-2H3,(H3,23,24,25,26,27,28)/f/h23,25,27H

InChI_3D 1S/C20H18F2N6/c1-11-3-6-15-17(7-11)24-20(23-10-13-4-5-14(21)9-16(13)22)26-19(15)25-18-8-12(2)27-28-18/h3-9H,10H2,1-2H3,(H3,23,24,25,26,27,28)

AuxInfo 1/1/N:18,19,2,3,4,1,5,7,6,20,9,14,10,12,8,13,11,15,16,17,27,28,26,21,25,22,24,23/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s3;s5d8;s4d6;s6d10;d7;s7;s8;;s9;s14;s10;s11d17;d16s17;d15;s14s23;s15s16;s17s20;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s26;/rC:.8679,-.4977,0;;5.2106,4.0085,0;5.2103,5.0085,0;.8679,1.5135,0;3.4752,5.013,0;3.5711,-2.9937,0;1.7371,0,0;0,1.0056,0;4.3387,3.5082,0;1.7358,1.0056,0;4.3471,5.5133,0;3.4666,4.0079,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8675,1.5031,0;4.9558,-4.1167,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.054,-2.3365,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.3512,6.5133,0;2.5993,3.5102,0;.8677,-.9977,0;-.4326,-.2506,0;5.6433,3.758,0;5.644,5.2574,0;.8679,2.0135,0;3.0436,5.2654,0;3.199,-3.3276,0;-1.1162,1.0693,0;-.6188,1.9368,0;-1.3012,1.7518,0;5.413,-3.9141,0;4.4987,-4.3193,0;5.1584,-4.5738,0;4.8391,2.5083,0;3.8391,2.508,0;5.5513,-2.2852,0;2.1707,-1.7489,0;4.7725,1.2583,0;

Duplicates CHEMBL5186552

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186552.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186552.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186552.sdf

Formula	C₂₀H₁₈F₂N₆
MW	380.4
InChIKey	ADHIYNKWKQQREL-WMQLBYIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.7496
PSA	78.52
MR	104.868
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.40727
PM7_Total_Energy_ev	-4746.19799
PM7_Electronic_Energy_ev	-35338.95487
PM7_Dipole_Debye	4.74224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	396.14
PM7_COSMO_Volue_cubic_ang	430.96
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	2.7423006891068114
OPENEYE_Name	~{N}2-[(2,4-difluorophenyl)methyl]-7-methyl-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)quinazoline-2,4-diamine
SMILES	c1cc(cc2c1c(nc(n2)NCc3ccc(cc3F)F)Nc4cc([nH]n4)C)C
Canonical_SMILES	Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)cc(cc2)C
InChI	1/C20H18F2N6/c1-11-3-6-15-17(7-11)24-20(23-10-13-4-5-14(21)9-16(13)22)26-19(15)25-18-8-12(2)27-28-18/h3-9H,10H2,1-2H3,(H3,23,24,25,26,27,28)/f/h23,25,27H
InChI_3D	1S/C20H18F2N6/c1-11-3-6-15-17(7-11)24-20(23-10-13-4-5-14(21)9-16(13)22)26-19(15)25-18-8-12(2)27-28-18/h3-9H,10H2,1-2H3,(H3,23,24,25,26,27,28)
AuxInfo	1/1/N:18,19,2,3,4,1,5,7,6,20,9,14,10,12,8,13,11,15,16,17,27,28,26,21,25,22,24,23/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s3;s5d8;s4d6;s6d10;d7;s7;s8;;s9;s14;s10;s11d17;d16s17;d15;s14s23;s15s16;s17s20;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s26;/rC:.8679,-.4977,0;;5.2106,4.0085,0;5.2103,5.0085,0;.8679,1.5135,0;3.4752,5.013,0;3.5711,-2.9937,0;1.7371,0,0;0,1.0056,0;4.3387,3.5082,0;1.7358,1.0056,0;4.3471,5.5133,0;3.4666,4.0079,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8675,1.5031,0;4.9558,-4.1167,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.054,-2.3365,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.3512,6.5133,0;2.5993,3.5102,0;.8677,-.9977,0;-.4326,-.2506,0;5.6433,3.758,0;5.644,5.2574,0;.8679,2.0135,0;3.0436,5.2654,0;3.199,-3.3276,0;-1.1162,1.0693,0;-.6188,1.9368,0;-1.3012,1.7518,0;5.413,-3.9141,0;4.4987,-4.3193,0;5.1584,-4.5738,0;4.8391,2.5083,0;3.8391,2.508,0;5.5513,-2.2852,0;2.1707,-1.7489,0;4.7725,1.2583,0;
Duplicates	CHEMBL5186552
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186552.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186552.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186552.sdf