CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192195 (2534561)

Formula C₂₀H₁₈F₂N₆

MW 380.4

InChIKey NPXLXQSVSUOVSY-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 6

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 4.01

logP 4.6952

PSA 78.52

MR 104.709

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.70256

PM7_Total_Energy_ev -4745.96996

PM7_Electronic_Energy_ev -35302.79279

PM7_Dipole_Debye 5.03496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.353

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 396.27

PM7_COSMO_Volue_cubic_ang 430.95

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 8.353

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 2.826995998933049

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

SMILES c1ccc2c(c1)c(nc(n2)NCc3ccc(cc3F)F)Nc4cc([nH]n4)CC

Canonical_SMILES CCc1[nH]nc(c1)Nc1nc(NCc2ccc(cc2F)F)nc2c1cccc2

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

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

AuxInfo 1/1/N:18,20,1,2,3,5,4,6,7,8,19,10,12,14,9,13,11,15,16,17,27,28,26,21,25,22,24,23/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;d5s9;s6d7;s7d10;d8;s8;s9;;;s10;s14s18;s11d17;d16s17;d15;s14s23;s15s16;s17s19;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s24;s25;s26;/rC:;0,1.0056,0;.8679,-.4977,0;5.2106,4.0085,0;.8679,1.5135,0;5.2103,5.0085,0;3.4752,5.013,0;3.5711,-2.9937,0;1.7371,0,0;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;5.361,-5.0309,0;4.3391,2.5082,0;4.9558,-4.1167,0;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;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6433,3.758,0;.8679,2.0135,0;5.644,5.2574,0;3.0436,5.2654,0;3.199,-3.3276,0;5.8181,-4.8283,0;4.9039,-5.2335,0;5.5636,-5.488,0;4.8391,2.5083,0;3.8391,2.508,0;5.413,-3.9141,0;4.4987,-4.3193,0;5.5513,-2.2852,0;2.1707,-1.7489,0;4.7725,1.2583,0;

Duplicates CHEMBL5192195

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192195.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192195.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192195.sdf

Formula	C₂₀H₁₈F₂N₆
MW	380.4
InChIKey	NPXLXQSVSUOVSY-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	6
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	4.01
logP	4.6952
PSA	78.52
MR	104.709
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.70256
PM7_Total_Energy_ev	-4745.96996
PM7_Electronic_Energy_ev	-35302.79279
PM7_Dipole_Debye	5.03496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.353
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	396.27
PM7_COSMO_Volue_cubic_ang	430.95
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	8.353
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	2.826995998933049
OPENEYE_Name	~{N}2-[(2,4-difluorophenyl)methyl]-~{N}4-(5-ethyl-1~{H}-pyrazol-3-yl)quinazoline-2,4-diamine
SMILES	c1ccc2c(c1)c(nc(n2)NCc3ccc(cc3F)F)Nc4cc([nH]n4)CC
Canonical_SMILES	CCc1[nH]nc(c1)Nc1nc(NCc2ccc(cc2F)F)nc2c1cccc2
InChI	1/C20H18F2N6/c1-2-14-10-18(28-27-14)25-19-15-5-3-4-6-17(15)24-20(26-19)23-11-12-7-8-13(21)9-16(12)22/h3-10H,2,11H2,1H3,(H3,23,24,25,26,27,28)/f/h23,25,27H
InChI_3D	1S/C20H18F2N6/c1-2-14-10-18(28-27-14)25-19-15-5-3-4-6-17(15)24-20(26-19)23-11-12-7-8-13(21)9-16(12)22/h3-10H,2,11H2,1H3,(H3,23,24,25,26,27,28)
AuxInfo	1/1/N:18,20,1,2,3,5,4,6,7,8,19,10,12,14,9,13,11,15,16,17,27,28,26,21,25,22,24,23/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;d5s9;s6d7;s7d10;d8;s8;s9;;;s10;s14s18;s11d17;d16s17;d15;s14s23;s15s16;s17s19;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s20;s20;s24;s25;s26;/rC:;0,1.0056,0;.8679,-.4977,0;5.2106,4.0085,0;.8679,1.5135,0;5.2103,5.0085,0;3.4752,5.013,0;3.5711,-2.9937,0;1.7371,0,0;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;5.361,-5.0309,0;4.3391,2.5082,0;4.9558,-4.1167,0;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;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6433,3.758,0;.8679,2.0135,0;5.644,5.2574,0;3.0436,5.2654,0;3.199,-3.3276,0;5.8181,-4.8283,0;4.9039,-5.2335,0;5.5636,-5.488,0;4.8391,2.5083,0;3.8391,2.508,0;5.413,-3.9141,0;4.4987,-4.3193,0;5.5513,-2.2852,0;2.1707,-1.7489,0;4.7725,1.2583,0;
Duplicates	CHEMBL5192195
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192195.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192195.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192195.sdf