CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199768 (2542763)

Formula C₂₀H₁₇F₃N₆

MW 398.39

InChIKey NTCMBHXDCPOJLI-RIICRPDENA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

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 3.95

logP 5.1818

PSA 78.52

MR 104.988

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.31592

PM7_Total_Energy_ev -5198.80368

PM7_Electronic_Energy_ev -37375.67169

PM7_Dipole_Debye 6.78765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 404

PM7_COSMO_Volue_cubic_ang 440.45

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -4.6455

PM7_Electronigativity_ev 4.6455

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 2.8785741296518608

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

SMILES c1ccc2c(c1)c(nc(n2)NCc3ccc(cc3)C(F)(F)F)Nc4cc([nH]n4)C

Canonical_SMILES Cc1[nH]nc(c1)Nc1nc(NCc2ccc(cc2)C(F)(F)F)nc2c1cccc2

InChI 1/C20H17F3N6/c1-12-10-17(29-28-12)26-18-15-4-2-3-5-16(15)25-19(27-18)24-11-13-6-8-14(9-7-13)20(21,22)23/h2-10H,11H2,1H3,(H3,24,25,26,27,28,29)/f/h24,26,28H

InChI_3D 1S/C20H17F3N6/c1-12-10-17(29-28-12)26-18-15-4-2-3-5-16(15)25-19(27-18)24-11-13-6-8-14(9-7-13)20(21,22)23/h2-10H,11H2,1H3,(H3,24,25,26,27,28,29)

AuxInfo 1/1/N:18,1,2,3,8,4,5,6,7,9,19,14,11,12,10,13,15,16,17,20,27,28,29,26,21,25,22,24,23/E:(6,7)(8,9)(21,22,23)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;d9;s9;s10;;s14;s11;s12;s13d17;d16s17;d15;s14s23;s15s16;s17s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s24;s25;s26;/rC:;0,1.0056,0;.8679,-.4977,0;3.4711,4.0054,0;5.2061,4.0059,0;3.4708,5.0106,0;5.2058,5.0111,0;.8679,1.5135,0;3.5711,-2.9937,0;1.7371,0,0;4.3387,3.5082,0;4.3381,5.5186,0;1.7358,1.0056,0;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;4.3378,6.5186,0;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;3.3378,6.5183,0;5.3378,6.5189,0;4.3375,7.5186,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.0385,3.7546,0;5.6388,3.7554,0;3.0369,5.2592,0;5.6394,5.26,0;.8679,2.0135,0;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 CHEMBL5199768

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199768.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199768.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199768.sdf

Formula	C₂₀H₁₇F₃N₆
MW	398.39
InChIKey	NTCMBHXDCPOJLI-RIICRPDENA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
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	3.95
logP	5.1818
PSA	78.52
MR	104.988
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.31592
PM7_Total_Energy_ev	-5198.80368
PM7_Electronic_Energy_ev	-37375.67169
PM7_Dipole_Debye	6.78765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	404
PM7_COSMO_Volue_cubic_ang	440.45
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-4.6455
PM7_Electronigativity_ev	4.6455
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	2.8785741296518608
OPENEYE_Name	~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-~{N}2-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-diamine
SMILES	c1ccc2c(c1)c(nc(n2)NCc3ccc(cc3)C(F)(F)F)Nc4cc([nH]n4)C
Canonical_SMILES	Cc1[nH]nc(c1)Nc1nc(NCc2ccc(cc2)C(F)(F)F)nc2c1cccc2
InChI	1/C20H17F3N6/c1-12-10-17(29-28-12)26-18-15-4-2-3-5-16(15)25-19(27-18)24-11-13-6-8-14(9-7-13)20(21,22)23/h2-10H,11H2,1H3,(H3,24,25,26,27,28,29)/f/h24,26,28H
InChI_3D	1S/C20H17F3N6/c1-12-10-17(29-28-12)26-18-15-4-2-3-5-16(15)25-19(27-18)24-11-13-6-8-14(9-7-13)20(21,22)23/h2-10H,11H2,1H3,(H3,24,25,26,27,28,29)
AuxInfo	1/1/N:18,1,2,3,8,4,5,6,7,9,19,14,11,12,10,13,15,16,17,20,27,28,29,26,21,25,22,24,23/E:(6,7)(8,9)(21,22,23)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;d9;s9;s10;;s14;s11;s12;s13d17;d16s17;d15;s14s23;s15s16;s17s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s24;s25;s26;/rC:;0,1.0056,0;.8679,-.4977,0;3.4711,4.0054,0;5.2061,4.0059,0;3.4708,5.0106,0;5.2058,5.0111,0;.8679,1.5135,0;3.5711,-2.9937,0;1.7371,0,0;4.3387,3.5082,0;4.3381,5.5186,0;1.7358,1.0056,0;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;4.3378,6.5186,0;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;3.3378,6.5183,0;5.3378,6.5189,0;4.3375,7.5186,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.0385,3.7546,0;5.6388,3.7554,0;3.0369,5.2592,0;5.6394,5.26,0;.8679,2.0135,0;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	CHEMBL5199768
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199768.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199768.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199768.sdf