CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191135 (2533424)

Formula C₂₄H₁₉FN₆

MW 410.45

InChIKey PWGVTCMWUBCMBV-MCGURSJENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 54

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 4.74

logP 5.6607

PSA 78.52

MR 120.414

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.99853

PM7_Total_Energy_ev -4784.52258

PM7_Electronic_Energy_ev -38047.78646

PM7_Dipole_Debye 5.18112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 432.12

PM7_COSMO_Volue_cubic_ang 476.98

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 2.8201890520694257

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

SMILES c1ccc(cc1)c2cc(n[nH]2)Nc3c4ccccc4nc(n3)NCc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)CNc1nc(Nc2n[nH]c(c2)c2ccccc2)c2c(n1)cccc2

InChI 1/C24H19FN6/c25-18-12-10-16(11-13-18)15-26-24-27-20-9-5-4-8-19(20)23(29-24)28-22-14-21(30-31-22)17-6-2-1-3-7-17/h1-14H,15H2,(H3,26,27,28,29,30,31)/f/h26,28,30H

InChI_3D 1S/C24H19FN6/c25-18-12-10-16(11-13-18)15-26-24-27-20-9-5-4-8-19(20)23(29-24)28-22-14-21(30-31-22)17-6-2-1-3-7-17/h1-14H,15H2,(H3,26,27,28,29,30,31)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,11,9,10,12,13,14,24,17,16,19,15,18,20,21,22,23,31,30,25,29,26,28,27/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d11s15;s12d13;d14s16;s14;s15;;s17;s18d23;d22s23;d21;s20s27;s21s22;s23s24;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s28;s29;s30;/rC:5.7704,-5.9546,0;;4.7758,-5.8513,0;6.3619,-5.1483,0;0,1.0056,0;.8679,-.4977,0;4.3685,-4.9323,0;5.9547,-4.2293,0;3.4711,4.0054,0;5.2061,4.0059,0;.8679,1.5135,0;3.4708,5.0106,0;5.2058,5.0111,0;3.5711,-2.9937,0;1.7371,0,0;4.9558,-4.1167,0;4.3387,3.5082,0;1.7358,1.0056,0;4.3381,5.5186,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;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;4.3378,6.5186,0;5.973,-6.4118,0;-.4326,-.2506,0;4.4818,-6.2558,0;6.859,-5.2021,0;-.4337,1.2543,0;.8677,-.9977,0;3.8711,-4.8807,0;6.2504,-3.8262,0;3.0385,3.7546,0;5.6388,3.7554,0;.8679,2.0135,0;3.0369,5.2592,0;5.6394,5.26,0;3.199,-3.3276,0;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 CHEMBL5191135

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191135.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191135.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191135.sdf

Formula	C₂₄H₁₉FN₆
MW	410.45
InChIKey	PWGVTCMWUBCMBV-MCGURSJENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	54
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	4.74
logP	5.6607
PSA	78.52
MR	120.414
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.99853
PM7_Total_Energy_ev	-4784.52258
PM7_Electronic_Energy_ev	-38047.78646
PM7_Dipole_Debye	5.18112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	432.12
PM7_COSMO_Volue_cubic_ang	476.98
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	2.8201890520694257
OPENEYE_Name	~{N}2-[(4-fluorophenyl)methyl]-~{N}4-(5-phenyl-1~{H}-pyrazol-3-yl)quinazoline-2,4-diamine
SMILES	c1ccc(cc1)c2cc(n[nH]2)Nc3c4ccccc4nc(n3)NCc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)CNc1nc(Nc2n[nH]c(c2)c2ccccc2)c2c(n1)cccc2
InChI	1/C24H19FN6/c25-18-12-10-16(11-13-18)15-26-24-27-20-9-5-4-8-19(20)23(29-24)28-22-14-21(30-31-22)17-6-2-1-3-7-17/h1-14H,15H2,(H3,26,27,28,29,30,31)/f/h26,28,30H
InChI_3D	1S/C24H19FN6/c25-18-12-10-16(11-13-18)15-26-24-27-20-9-5-4-8-19(20)23(29-24)28-22-14-21(30-31-22)17-6-2-1-3-7-17/h1-14H,15H2,(H3,26,27,28,29,30,31)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,11,9,10,12,13,14,24,17,16,19,15,18,20,21,22,23,31,30,25,29,26,28,27/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d11s15;s12d13;d14s16;s14;s15;;s17;s18d23;d22s23;d21;s20s27;s21s22;s23s24;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s28;s29;s30;/rC:5.7704,-5.9546,0;;4.7758,-5.8513,0;6.3619,-5.1483,0;0,1.0056,0;.8679,-.4977,0;4.3685,-4.9323,0;5.9547,-4.2293,0;3.4711,4.0054,0;5.2061,4.0059,0;.8679,1.5135,0;3.4708,5.0106,0;5.2058,5.0111,0;3.5711,-2.9937,0;1.7371,0,0;4.9558,-4.1167,0;4.3387,3.5082,0;1.7358,1.0056,0;4.3381,5.5186,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;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;4.3378,6.5186,0;5.973,-6.4118,0;-.4326,-.2506,0;4.4818,-6.2558,0;6.859,-5.2021,0;-.4337,1.2543,0;.8677,-.9977,0;3.8711,-4.8807,0;6.2504,-3.8262,0;3.0385,3.7546,0;5.6388,3.7554,0;.8679,2.0135,0;3.0369,5.2592,0;5.6394,5.26,0;3.199,-3.3276,0;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	CHEMBL5191135
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191135.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191135.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191135.sdf