CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198781 (2541713)

Formula C₂₅H₂₁FN₄O

MW 412.47

InChIKey GQBOOQLSRQYBDS-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 6.373

PSA 76.82

MR 123.053

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.76369

PM7_Total_Energy_ev -4859.02153

PM7_Electronic_Energy_ev -39841.13349

PM7_Dipole_Debye 1.77332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.062

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 422.72

PM7_COSMO_Volue_cubic_ang 481.43

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 8.062

PM7_Energy_Gap_ev 7.272

PM7_Global_Hardness_ev 3.636

PM7_Global_Softness_ev 0.27502750275027504

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -0.909

PM7_Electrophilicity_ev 2.6938223322332235

OPENEYE_Name 4-(4-fluorophenyl)-6-(6-methoxy-1,4-dimethyl-9~{H}-carbazol-3-yl)pyrimidin-2-amine

SMILES c1cc(ccc1c2cc(nc(n2)N)c3cc(c4c(c3C)c5cc(ccc5[nH]4)OC)C)F

Canonical_SMILES COc1ccc2c(c1)c1c(C)c(cc(c1[nH]2)C)c1nc(N)nc(c1)c1ccc(cc1)F

InChI 1/C25H21FN4O/c1-13-10-18(14(2)23-19-11-17(31-3)8-9-20(19)28-24(13)23)22-12-21(29-25(27)30-22)15-4-6-16(26)7-5-15/h4-12,28H,1-3H3,(H2,27,29,30)/f/h27H2

InChI_3D 1S/C25H21FN4O/c1-13-10-18(14(2)23-19-11-17(31-3)8-9-20(19)28-24(13)23)22-12-21(29-25(27)30-22)15-4-6-16(26)7-5-15/h4-12,28H,1-3H3,(H2,27,29,30)

AuxInfo 1/1/N:23,24,25,1,2,5,6,4,3,8,7,9,14,15,12,19,18,13,10,16,20,21,11,17,22,31,29,28,26,27,30/E:(4,5)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;s7;s10;s1d2;d8;s8;d11s13;s3d10;s11d14;s4d7;s5d6;d9s12;s9s13;;s14;s15;;s20d22;d21s22;s16s17;s22;s18s25;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s29;s29;/rC:8.222,-1.1354,0;8.5719,-2.8348,0;.6786,.7423,0;;9.2065,-.9327,0;9.5565,-2.632,0;1.2916,-1.175,0;4.9434,-.0258,0;6.2646,-1.534,0;1.9631,-.4291,0;2.9631,-.4326,0;7.9097,-2.0854,0;4.6229,-.9863,0;4.2719,.7349,0;3.631,-1.1862,0;1.6566,.5296,0;3.2835,.528,0;.3065,-.9587,0;9.8787,-1.6799,0;6.9302,-2.2871,0;5.2851,-1.7356,0;5.6303,-3.436,0;4.5871,1.6839,0;3.0749,-2.8455,0;-.0633,-2.6508,0;6.6164,-3.2418,0;4.9647,-2.6829,0;2.4666,1.122,0;5.3098,-4.3832,0;-.3669,-1.698,0;10.8582,-1.4782,0;7.8892,-.7622,0;8.4137,-3.3091,0;.527,1.2188,0;-.4884,.107,0;9.3626,-.4577,0;9.8876,-3.0067,0;1.4445,-1.651,0;5.4334,.0738,0;6.4228,-1.0597,0;4.1125,1.8415,0;5.0616,1.5264,0;4.7446,2.1585,0;3.549,-3.0044,0;2.6008,-2.6866,0;2.916,-3.3196,0;-.5397,-2.8026,0;.4131,-2.499,0;.0885,-3.1272,0;2.4659,1.622,0;5.6399,-4.7588,0;4.8195,-4.4812,0;

Duplicates CHEMBL5198781

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198781.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198781.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198781.sdf

Formula	C₂₅H₂₁FN₄O
MW	412.47
InChIKey	GQBOOQLSRQYBDS-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	6.373
PSA	76.82
MR	123.053
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.76369
PM7_Total_Energy_ev	-4859.02153
PM7_Electronic_Energy_ev	-39841.13349
PM7_Dipole_Debye	1.77332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.062
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	422.72
PM7_COSMO_Volue_cubic_ang	481.43
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	8.062
PM7_Energy_Gap_ev	7.272
PM7_Global_Hardness_ev	3.636
PM7_Global_Softness_ev	0.27502750275027504
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-0.909
PM7_Electrophilicity_ev	2.6938223322332235
OPENEYE_Name	4-(4-fluorophenyl)-6-(6-methoxy-1,4-dimethyl-9~{H}-carbazol-3-yl)pyrimidin-2-amine
SMILES	c1cc(ccc1c2cc(nc(n2)N)c3cc(c4c(c3C)c5cc(ccc5[nH]4)OC)C)F
Canonical_SMILES	COc1ccc2c(c1)c1c(C)c(cc(c1[nH]2)C)c1nc(N)nc(c1)c1ccc(cc1)F
InChI	1/C25H21FN4O/c1-13-10-18(14(2)23-19-11-17(31-3)8-9-20(19)28-24(13)23)22-12-21(29-25(27)30-22)15-4-6-16(26)7-5-15/h4-12,28H,1-3H3,(H2,27,29,30)/f/h27H2
InChI_3D	1S/C25H21FN4O/c1-13-10-18(14(2)23-19-11-17(31-3)8-9-20(19)28-24(13)23)22-12-21(29-25(27)30-22)15-4-6-16(26)7-5-15/h4-12,28H,1-3H3,(H2,27,29,30)
AuxInfo	1/1/N:23,24,25,1,2,5,6,4,3,8,7,9,14,15,12,19,18,13,10,16,20,21,11,17,22,31,29,28,26,27,30/E:(4,5)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;;s7;s10;s1d2;d8;s8;d11s13;s3d10;s11d14;s4d7;s5d6;d9s12;s9s13;;s14;s15;;s20d22;d21s22;s16s17;s22;s18s25;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s29;s29;/rC:8.222,-1.1354,0;8.5719,-2.8348,0;.6786,.7423,0;;9.2065,-.9327,0;9.5565,-2.632,0;1.2916,-1.175,0;4.9434,-.0258,0;6.2646,-1.534,0;1.9631,-.4291,0;2.9631,-.4326,0;7.9097,-2.0854,0;4.6229,-.9863,0;4.2719,.7349,0;3.631,-1.1862,0;1.6566,.5296,0;3.2835,.528,0;.3065,-.9587,0;9.8787,-1.6799,0;6.9302,-2.2871,0;5.2851,-1.7356,0;5.6303,-3.436,0;4.5871,1.6839,0;3.0749,-2.8455,0;-.0633,-2.6508,0;6.6164,-3.2418,0;4.9647,-2.6829,0;2.4666,1.122,0;5.3098,-4.3832,0;-.3669,-1.698,0;10.8582,-1.4782,0;7.8892,-.7622,0;8.4137,-3.3091,0;.527,1.2188,0;-.4884,.107,0;9.3626,-.4577,0;9.8876,-3.0067,0;1.4445,-1.651,0;5.4334,.0738,0;6.4228,-1.0597,0;4.1125,1.8415,0;5.0616,1.5264,0;4.7446,2.1585,0;3.549,-3.0044,0;2.6008,-2.6866,0;2.916,-3.3196,0;-.5397,-2.8026,0;.4131,-2.499,0;.0885,-3.1272,0;2.4659,1.622,0;5.6399,-4.7588,0;4.8195,-4.4812,0;
Duplicates	CHEMBL5198781
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198781.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198781.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198781.sdf