CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194639 (2537266)

Formula C₂₁H₁₇ClF₂N₆

MW 426.86

InChIKey YZHLVPGEZNIDLB-WDHVMHCGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 51

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 4.68

logP 5.6636

PSA 78.52

MR 112.412

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.76827

PM7_Total_Energy_ev -5121.15648

PM7_Electronic_Energy_ev -38828.35715

PM7_Dipole_Debye 4.51832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 426.1

PM7_COSMO_Volue_cubic_ang 469.28

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 3.187223037218147

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

SMILES c1cc(cc(c1CNc2nc3ccc(cc3c(n2)Nc4cc([nH]n4)C5CC5)Cl)F)F

Canonical_SMILES Clc1ccc2c(c1)c(nc(n2)NCc1ccc(cc1F)F)Nc1n[nH]c(c1)C1CC1

InChI 1/C21H17ClF2N6/c22-13-4-6-17-15(7-13)20(27-19-9-18(29-30-19)11-1-2-11)28-21(26-17)25-10-12-3-5-14(23)8-16(12)24/h3-9,11H,1-2,10H2,(H3,25,26,27,28,29,30)/f/h25,27,29H

InChI_3D 1S/C21H17ClF2N6/c22-13-4-6-17-15(7-13)20(27-19-9-18(29-30-19)11-1-2-11)28-21(26-17)25-10-12-3-5-14(23)8-16(12)24/h3-9,11H,1-2,10H2,(H3,25,26,27,28,29,30)

AuxInfo 1/1/N:18,19,1,4,3,2,5,6,7,21,20,9,13,11,8,12,10,14,15,16,17,30,28,29,27,22,26,23,25,24/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNNNFFClHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s1;s2d8;s3d6;s6d9;s4d5;d7;s7;s8;;;s18;s14s18s19;s9;s10d17;d16s17;d15;s14s24;s15s16;s17s21;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s21;s25;s26;s27;/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;5.9285,-3.8766,0;5.6516,-4.8375,0;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;-.8653,-.5013,0;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;6.4257,-3.9298,0;5.8947,-3.3778,0;5.3575,-5.2419,0;6.1008,-5.0572,0;4.541,-4.3959,0;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 CHEMBL5194639

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194639.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194639.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194639.sdf

Formula	C₂₁H₁₇ClF₂N₆
MW	426.86
InChIKey	YZHLVPGEZNIDLB-WDHVMHCGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	51
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	4.68
logP	5.6636
PSA	78.52
MR	112.412
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.76827
PM7_Total_Energy_ev	-5121.15648
PM7_Electronic_Energy_ev	-38828.35715
PM7_Dipole_Debye	4.51832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	426.1
PM7_COSMO_Volue_cubic_ang	469.28
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	3.187223037218147
OPENEYE_Name	6-chloro-~{N}4-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-~{N}2-[(2,4-difluorophenyl)methyl]quinazoline-2,4-diamine
SMILES	c1cc(cc(c1CNc2nc3ccc(cc3c(n2)Nc4cc([nH]n4)C5CC5)Cl)F)F
Canonical_SMILES	Clc1ccc2c(c1)c(nc(n2)NCc1ccc(cc1F)F)Nc1n[nH]c(c1)C1CC1
InChI	1/C21H17ClF2N6/c22-13-4-6-17-15(7-13)20(27-19-9-18(29-30-19)11-1-2-11)28-21(26-17)25-10-12-3-5-14(23)8-16(12)24/h3-9,11H,1-2,10H2,(H3,25,26,27,28,29,30)/f/h25,27,29H
InChI_3D	1S/C21H17ClF2N6/c22-13-4-6-17-15(7-13)20(27-19-9-18(29-30-19)11-1-2-11)28-21(26-17)25-10-12-3-5-14(23)8-16(12)24/h3-9,11H,1-2,10H2,(H3,25,26,27,28,29,30)
AuxInfo	1/1/N:18,19,1,4,3,2,5,6,7,21,20,9,13,11,8,12,10,14,15,16,17,30,28,29,27,22,26,23,25,24/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNNNFFClHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s1;s2d8;s3d6;s6d9;s4d5;d7;s7;s8;;;s18;s14s18s19;s9;s10d17;d16s17;d15;s14s24;s15s16;s17s21;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s21;s25;s26;s27;/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;5.9285,-3.8766,0;5.6516,-4.8375,0;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;-.8653,-.5013,0;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;6.4257,-3.9298,0;5.8947,-3.3778,0;5.3575,-5.2419,0;6.1008,-5.0572,0;4.541,-4.3959,0;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	CHEMBL5194639
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194639.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194639.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194639.sdf