CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187574 (2529492)

Formula C₂₁H₁₉ClFN₃

MW 367.85

InChIKey DLRJUDWHDLUPQP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.95

logP 5.7628

PSA 37.81

MR 103.862

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.23569

PM7_Total_Energy_ev -4126.27245

PM7_Electronic_Energy_ev -31765.10955

PM7_Dipole_Debye 4.3219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 372.29

PM7_COSMO_Volue_cubic_ang 421.28

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 3.4111377299818604

OPENEYE_Name 2-chloro-6-(4-fluorophenyl)-~{N}-[(1~{R},2~{R},4~{S})-norbornan-2-yl]quinazolin-4-amine

SMILES c1cc2c(cc1c3ccc(cc3)F)c(nc(n2)Cl)NC4CC5CCC4C5

Canonical_SMILES Fc1ccc(cc1)c1ccc2c(c1)c(N[C@@H]1C[C@@H]3C[C@H]1CC3)nc(n2)Cl

InChI 1/C21H19ClFN3/c22-21-25-18-8-5-14(13-3-6-16(23)7-4-13)11-17(18)20(26-21)24-19-10-12-1-2-15(19)9-12/h3-8,11-12,15,19H,1-2,9-10H2,(H,24,25,26)/f/h24H

InChI_3D 1S/C21H19ClFN3/c22-21-25-18-8-5-14(13-3-6-16(23)7-4-13)11-17(18)20(26-21)24-19-10-12-1-2-15(19)9-12/h3-8,11-12,15,19H,1-2,9-10H2,(H,24,25,26)/t12-,15+,19+/m0/s1

AuxInfo 1/1/N:15,16,2,3,1,5,6,4,17,18,7,19,9,10,20,12,8,11,21,13,14,26,25,24,22,23/E:(3,4)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNFClHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7s9;s4d8;s5d6;s8;;;s15;;;s15s17s18;s16s17;s18s20;s11d14;d13s14;s13s21;s12;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;/rC:0,1.0056,0;-.8609,-1.5013,0;-1.7306,0,0;.8679,1.5135,0;-1.7307,-2.0052,0;-2.6004,-.5039,0;.8679,-.4977,0;1.7371,0,0;-.8653,-.5013,0;;1.7358,1.0056,0;-2.6049,-1.509,0;2.6038,-.4989,0;3.4735,1.0079,0;4.807,-4.2848,0;5.463,-3.5063,0;4.7864,-3.6151,0;3.4633,-3.1525,0;3.8218,-4.1134,0;5.1224,-2.5469,0;4.1192,-2.374,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-3.4702,-2.0103,0;4.3394,1.5082,0;-.4337,1.2543,0;-.4272,-1.75,0;-1.7306,.5,0;.8679,2.0135,0;-1.7285,-2.5052,0;-3.0331,-.2532,0;.8677,-.9977,0;5.2399,-4.535,0;4.6364,-4.7548,0;5.8975,-3.2589,0;5.7828,-3.8906,0;5.2859,-3.6372,0;4.8937,-4.1034,0;3.0314,-3.4045,0;3.1413,-2.7699,0;3.5024,-4.4981,0;5.4446,-2.1646,0;4.2893,-1.9038,0;2.1707,-1.7489,0;

Duplicates CHEMBL5187574

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187574.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187574.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187574.sdf

Formula	C₂₁H₁₉ClFN₃
MW	367.85
InChIKey	DLRJUDWHDLUPQP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.95
logP	5.7628
PSA	37.81
MR	103.862
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.23569
PM7_Total_Energy_ev	-4126.27245
PM7_Electronic_Energy_ev	-31765.10955
PM7_Dipole_Debye	4.3219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	372.29
PM7_COSMO_Volue_cubic_ang	421.28
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	3.4111377299818604
OPENEYE_Name	2-chloro-6-(4-fluorophenyl)-~{N}-[(1~{R},2~{R},4~{S})-norbornan-2-yl]quinazolin-4-amine
SMILES	c1cc2c(cc1c3ccc(cc3)F)c(nc(n2)Cl)NC4CC5CCC4C5
Canonical_SMILES	Fc1ccc(cc1)c1ccc2c(c1)c(N[C@@H]1C[C@@H]3C[C@H]1CC3)nc(n2)Cl
InChI	1/C21H19ClFN3/c22-21-25-18-8-5-14(13-3-6-16(23)7-4-13)11-17(18)20(26-21)24-19-10-12-1-2-15(19)9-12/h3-8,11-12,15,19H,1-2,9-10H2,(H,24,25,26)/f/h24H
InChI_3D	1S/C21H19ClFN3/c22-21-25-18-8-5-14(13-3-6-16(23)7-4-13)11-17(18)20(26-21)24-19-10-12-1-2-15(19)9-12/h3-8,11-12,15,19H,1-2,9-10H2,(H,24,25,26)/t12-,15+,19+/m0/s1
AuxInfo	1/1/N:15,16,2,3,1,5,6,4,17,18,7,19,9,10,20,12,8,11,21,13,14,26,25,24,22,23/E:(3,4)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNFClHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7s9;s4d8;s5d6;s8;;;s15;;;s15s17s18;s16s17;s18s20;s11d14;d13s14;s13s21;s12;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;/rC:0,1.0056,0;-.8609,-1.5013,0;-1.7306,0,0;.8679,1.5135,0;-1.7307,-2.0052,0;-2.6004,-.5039,0;.8679,-.4977,0;1.7371,0,0;-.8653,-.5013,0;;1.7358,1.0056,0;-2.6049,-1.509,0;2.6038,-.4989,0;3.4735,1.0079,0;4.807,-4.2848,0;5.463,-3.5063,0;4.7864,-3.6151,0;3.4633,-3.1525,0;3.8218,-4.1134,0;5.1224,-2.5469,0;4.1192,-2.374,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-3.4702,-2.0103,0;4.3394,1.5082,0;-.4337,1.2543,0;-.4272,-1.75,0;-1.7306,.5,0;.8679,2.0135,0;-1.7285,-2.5052,0;-3.0331,-.2532,0;.8677,-.9977,0;5.2399,-4.535,0;4.6364,-4.7548,0;5.8975,-3.2589,0;5.7828,-3.8906,0;5.2859,-3.6372,0;4.8937,-4.1034,0;3.0314,-3.4045,0;3.1413,-2.7699,0;3.5024,-4.4981,0;5.4446,-2.1646,0;4.2893,-1.9038,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5187574
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187574.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187574.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187574.sdf