CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199537 (2542515)

Formula C₁₉H₁₇FN₆

MW 348.38

InChIKey SEYMXOTYYFFJAP-VMPQFEPQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

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 3.52

logP 4.3021

PSA 78.52

MR 99.9441

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.80891

PM7_Total_Energy_ev -4143.84088

PM7_Electronic_Energy_ev -31051.38685

PM7_Dipole_Debye 4.11956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 369.23

PM7_COSMO_Volue_cubic_ang 397.97

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 2.733226060282742

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

SMILES c1ccc2c(c1)c(nc(n2)NCc3ccccc3F)Nc4cc([nH]n4)C

Canonical_SMILES Fc1ccccc1CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)cccc2

InChI 1/C19H17FN6/c1-12-10-17(26-25-12)23-18-14-7-3-5-9-16(14)22-19(24-18)21-11-13-6-2-4-8-15(13)20/h2-10H,11H2,1H3,(H3,21,22,23,24,25,26)/f/h21,23,25H

InChI_3D 1S/C19H17FN6/c1-12-10-17(26-25-12)23-18-14-7-3-5-9-16(14)22-19(24-18)21-11-13-6-2-4-8-15(13)20/h2-10H,11H2,1H3,(H3,21,22,23,24,25,26)

AuxInfo 1/1/N:18,2,1,4,3,6,5,8,7,9,19,14,11,10,13,12,15,16,17,26,25,20,24,21,23,22/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d7s10;d8s11;d9;s9;s10;;s14;s11;s12d17;d16s17;d15;s14s22;s15s16;s17s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s23;s24;s25;/rC:;3.4662,5.008,0;0,1.0056,0;4.3292,5.5133,0;.8679,-.4977,0;3.4666,4.0079,0;.8679,1.5135,0;5.2013,5.0135,0;3.5711,-2.9937,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;5.2105,4.0084,0;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;6.0782,3.5113,0;-.4326,-.2506,0;3.0324,5.2565,0;-.4337,1.2543,0;4.3268,6.0133,0;.8677,-.9977,0;3.034,3.7571,0;.8679,2.0135,0;5.6328,5.2662,0;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 CHEMBL5199537

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199537.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199537.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199537.sdf

Formula	C₁₉H₁₇FN₆
MW	348.38
InChIKey	SEYMXOTYYFFJAP-VMPQFEPQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
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	3.52
logP	4.3021
PSA	78.52
MR	99.9441
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.80891
PM7_Total_Energy_ev	-4143.84088
PM7_Electronic_Energy_ev	-31051.38685
PM7_Dipole_Debye	4.11956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	369.23
PM7_COSMO_Volue_cubic_ang	397.97
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	2.733226060282742
OPENEYE_Name	~{N}2-[(2-fluorophenyl)methyl]-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)quinazoline-2,4-diamine
SMILES	c1ccc2c(c1)c(nc(n2)NCc3ccccc3F)Nc4cc([nH]n4)C
Canonical_SMILES	Fc1ccccc1CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)cccc2
InChI	1/C19H17FN6/c1-12-10-17(26-25-12)23-18-14-7-3-5-9-16(14)22-19(24-18)21-11-13-6-2-4-8-15(13)20/h2-10H,11H2,1H3,(H3,21,22,23,24,25,26)/f/h21,23,25H
InChI_3D	1S/C19H17FN6/c1-12-10-17(26-25-12)23-18-14-7-3-5-9-16(14)22-19(24-18)21-11-13-6-2-4-8-15(13)20/h2-10H,11H2,1H3,(H3,21,22,23,24,25,26)
AuxInfo	1/1/N:18,2,1,4,3,6,5,8,7,9,19,14,11,10,13,12,15,16,17,26,25,20,24,21,23,22/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;d7s10;d8s11;d9;s9;s10;;s14;s11;s12d17;d16s17;d15;s14s22;s15s16;s17s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s23;s24;s25;/rC:;3.4662,5.008,0;0,1.0056,0;4.3292,5.5133,0;.8679,-.4977,0;3.4666,4.0079,0;.8679,1.5135,0;5.2013,5.0135,0;3.5711,-2.9937,0;1.7371,0,0;4.3387,3.5082,0;1.7358,1.0056,0;5.2105,4.0084,0;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;6.0782,3.5113,0;-.4326,-.2506,0;3.0324,5.2565,0;-.4337,1.2543,0;4.3268,6.0133,0;.8677,-.9977,0;3.034,3.7571,0;.8679,2.0135,0;5.6328,5.2662,0;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	CHEMBL5199537
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199537.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199537.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199537.sdf