CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188383 (2530359)

Formula C₁₉H₁₅F₃N₆

MW 384.37

InChIKey OXGXNETUTGXURX-WMQLBYIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

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 3.79

logP 4.5803

PSA 78.52

MR 99.8601

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.84212

PM7_Total_Energy_ev -5048.18526

PM7_Electronic_Energy_ev -35705.56882

PM7_Dipole_Debye 4.54132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 384.25

PM7_COSMO_Volue_cubic_ang 417.05

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 7.34

PM7_Global_Hardness_ev 3.67

PM7_Global_Softness_ev 0.2724795640326976

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -0.9175

PM7_Electrophilicity_ev 3.1546790190735696

OPENEYE_Name ~{N}2-[(2,4-difluorophenyl)methyl]-6-fluoro-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)quinazoline-2,4-diamine

SMILES c1cc(cc(c1CNc2nc3ccc(cc3c(n2)Nc4cc([nH]n4)C)F)F)F

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

InChI 1/C19H15F3N6/c1-10-6-17(28-27-10)25-18-14-7-12(20)4-5-16(14)24-19(26-18)23-9-11-2-3-13(21)8-15(11)22/h2-8H,9H2,1H3,(H3,23,24,25,26,27,28)/f/h23,25,27H

InChI_3D 1S/C19H15F3N6/c1-10-6-17(28-27-10)25-18-14-7-12(20)4-5-16(14)24-19(26-18)23-9-11-2-3-13(21)8-15(11)22/h2-8H,9H2,1H3,(H3,23,24,25,26,27,28)

AuxInfo 1/1/N:18,1,3,4,2,7,5,6,19,14,9,11,12,8,13,10,15,16,17,26,27,28,25,20,24,21,23,22/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNFFFHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s1;s2d8;s4d5;s3d6;s6d9;d7;s7;s8;;s14;s9;s10d17;d16s17;d15;s14s22;s15s16;s17s19;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s23;s24;s25;/rC:5.2106,4.0085,0;.8679,1.5135,0;5.2103,5.0085,0;0,1.0056,0;.8679,-.4977,0;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;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;-.8653,-.5013,0;4.3512,6.5133,0;2.5993,3.5102,0;5.6433,3.758,0;.8679,2.0135,0;5.644,5.2574,0;-.4337,1.2543,0;.8677,-.9977,0;3.0436,5.2654,0;3.199,-3.3276,0;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 CHEMBL5188383

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188383.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188383.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188383.sdf

Formula	C₁₉H₁₅F₃N₆
MW	384.37
InChIKey	OXGXNETUTGXURX-WMQLBYIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
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	3.79
logP	4.5803
PSA	78.52
MR	99.8601
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.84212
PM7_Total_Energy_ev	-5048.18526
PM7_Electronic_Energy_ev	-35705.56882
PM7_Dipole_Debye	4.54132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	384.25
PM7_COSMO_Volue_cubic_ang	417.05
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	7.34
PM7_Global_Hardness_ev	3.67
PM7_Global_Softness_ev	0.2724795640326976
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-0.9175
PM7_Electrophilicity_ev	3.1546790190735696
OPENEYE_Name	~{N}2-[(2,4-difluorophenyl)methyl]-6-fluoro-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)quinazoline-2,4-diamine
SMILES	c1cc(cc(c1CNc2nc3ccc(cc3c(n2)Nc4cc([nH]n4)C)F)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)ccc(c2)F
InChI	1/C19H15F3N6/c1-10-6-17(28-27-10)25-18-14-7-12(20)4-5-16(14)24-19(26-18)23-9-11-2-3-13(21)8-15(11)22/h2-8H,9H2,1H3,(H3,23,24,25,26,27,28)/f/h23,25,27H
InChI_3D	1S/C19H15F3N6/c1-10-6-17(28-27-10)25-18-14-7-12(20)4-5-16(14)24-19(26-18)23-9-11-2-3-13(21)8-15(11)22/h2-8H,9H2,1H3,(H3,23,24,25,26,27,28)
AuxInfo	1/1/N:18,1,3,4,2,7,5,6,19,14,9,11,12,8,13,10,15,16,17,26,27,28,25,20,24,21,23,22/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNFFFHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s1;s2d8;s4d5;s3d6;s6d9;d7;s7;s8;;s14;s9;s10d17;d16s17;d15;s14s22;s15s16;s17s19;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s23;s24;s25;/rC:5.2106,4.0085,0;.8679,1.5135,0;5.2103,5.0085,0;0,1.0056,0;.8679,-.4977,0;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;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;-.8653,-.5013,0;4.3512,6.5133,0;2.5993,3.5102,0;5.6433,3.758,0;.8679,2.0135,0;5.644,5.2574,0;-.4337,1.2543,0;.8677,-.9977,0;3.0436,5.2654,0;3.199,-3.3276,0;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	CHEMBL5188383
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188383.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188383.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188383.sdf