CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185962 (2527782)

Formula C₂₆H₂₀F₄N₄O

MW 480.47

InChIKey ODUVNGNDZROLSO-KEAFGAQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 59

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 5.95

logP 7.3918

PSA 76.82

MR 128.055

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.79711

PM7_Total_Energy_ev -6365.98794

PM7_Electronic_Energy_ev -50330.10947

PM7_Dipole_Debye 3.33918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.124

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 460.97

PM7_COSMO_Volue_cubic_ang 529.72

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 8.124

PM7_Energy_Gap_ev 6.86

PM7_Global_Hardness_ev 3.43

PM7_Global_Softness_ev 0.2915451895043732

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -0.8575

PM7_Electrophilicity_ev 3.2119002915451893

OPENEYE_Name 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(6-methoxy-1,4-dimethyl-9~{H}-carbazol-3-yl)pyrimidin-2-amine

SMILES c1cc(cc(c1c2cc(nc(n2)N)c3cc(c4c(c3C)c5cc(ccc5[nH]4)OC)C)F)C(F)(F)F

Canonical_SMILES COc1ccc2c(c1)c1c(C)c(cc(c1[nH]2)C)c1nc(N)nc(c1)c1ccc(cc1F)C(F)(F)F

InChI 1/C26H20F4N4O/c1-12-8-17(13(2)23-18-10-15(35-3)5-7-20(18)32-24(12)23)22-11-21(33-25(31)34-22)16-6-4-14(9-19(16)27)26(28,29)30/h4-11,32H,1-3H3,(H2,31,33,34)/f/h31H2

InChI_3D 1S/C26H20F4N4O/c1-12-8-17(13(2)23-18-10-15(35-3)5-7-20(18)32-24(12)23)22-11-21(33-25(31)34-22)16-6-4-14(9-19(16)27)26(28,29)30/h4-11,32H,1-3H3,(H2,31,33,34)

AuxInfo 1/1/N:23,24,25,2,4,1,3,6,7,5,8,14,15,13,18,11,12,9,19,16,20,21,10,17,22,26,32,33,34,35,30,29,27,28,31/E:(28,29,30)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s5;s9;s1;d6;s2d7;s6;d10s12;s3d9;s10d14;s4d5;s7d11;d8s11;s8s12;;s14;s15;;s13;s20d22;d21s22;s16s17;s22;s18s25;s19;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;s30;s30;/rC:8.5753,-2.8387,0;9.5548,-2.637,0;.6786,.7423,0;;1.2916,-1.175,0;4.9434,-.0258,0;9.2098,-.9365,0;6.2646,-1.534,0;1.9631,-.4291,0;2.9631,-.4326,0;7.9097,-2.0854,0;4.6229,-.9863,0;9.8754,-1.6898,0;4.2719,.7349,0;3.631,-1.1862,0;1.6566,.5296,0;3.2835,.528,0;.3065,-.9587,0;8.2235,-1.1305,0;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;10.8557,-1.4924,0;6.6164,-3.2418,0;4.9647,-2.6829,0;2.4666,1.122,0;5.3098,-4.3832,0;-.3669,-1.698,0;7.5613,-.3812,0;10.6583,-.5121,0;11.0531,-2.4727,0;11.8361,-1.295,0;8.4171,-3.313,0;9.8859,-3.0117,0;.527,1.2188,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;9.3701,-.4629,0;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 CHEMBL5185962

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185962.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185962.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185962.sdf

Formula	C₂₆H₂₀F₄N₄O
MW	480.47
InChIKey	ODUVNGNDZROLSO-KEAFGAQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	59
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	5.95
logP	7.3918
PSA	76.82
MR	128.055
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.79711
PM7_Total_Energy_ev	-6365.98794
PM7_Electronic_Energy_ev	-50330.10947
PM7_Dipole_Debye	3.33918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.124
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	460.97
PM7_COSMO_Volue_cubic_ang	529.72
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	8.124
PM7_Energy_Gap_ev	6.86
PM7_Global_Hardness_ev	3.43
PM7_Global_Softness_ev	0.2915451895043732
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-0.8575
PM7_Electrophilicity_ev	3.2119002915451893
OPENEYE_Name	4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(6-methoxy-1,4-dimethyl-9~{H}-carbazol-3-yl)pyrimidin-2-amine
SMILES	c1cc(cc(c1c2cc(nc(n2)N)c3cc(c4c(c3C)c5cc(ccc5[nH]4)OC)C)F)C(F)(F)F
Canonical_SMILES	COc1ccc2c(c1)c1c(C)c(cc(c1[nH]2)C)c1nc(N)nc(c1)c1ccc(cc1F)C(F)(F)F
InChI	1/C26H20F4N4O/c1-12-8-17(13(2)23-18-10-15(35-3)5-7-20(18)32-24(12)23)22-11-21(33-25(31)34-22)16-6-4-14(9-19(16)27)26(28,29)30/h4-11,32H,1-3H3,(H2,31,33,34)/f/h31H2
InChI_3D	1S/C26H20F4N4O/c1-12-8-17(13(2)23-18-10-15(35-3)5-7-20(18)32-24(12)23)22-11-21(33-25(31)34-22)16-6-4-14(9-19(16)27)26(28,29)30/h4-11,32H,1-3H3,(H2,31,33,34)
AuxInfo	1/1/N:23,24,25,2,4,1,3,6,7,5,8,14,15,13,18,11,12,9,19,16,20,21,10,17,22,26,32,33,34,35,30,29,27,28,31/E:(28,29,30)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s5;s9;s1;d6;s2d7;s6;d10s12;s3d9;s10d14;s4d5;s7d11;d8s11;s8s12;;s14;s15;;s13;s20d22;d21s22;s16s17;s22;s18s25;s19;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;s30;s30;/rC:8.5753,-2.8387,0;9.5548,-2.637,0;.6786,.7423,0;;1.2916,-1.175,0;4.9434,-.0258,0;9.2098,-.9365,0;6.2646,-1.534,0;1.9631,-.4291,0;2.9631,-.4326,0;7.9097,-2.0854,0;4.6229,-.9863,0;9.8754,-1.6898,0;4.2719,.7349,0;3.631,-1.1862,0;1.6566,.5296,0;3.2835,.528,0;.3065,-.9587,0;8.2235,-1.1305,0;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;10.8557,-1.4924,0;6.6164,-3.2418,0;4.9647,-2.6829,0;2.4666,1.122,0;5.3098,-4.3832,0;-.3669,-1.698,0;7.5613,-.3812,0;10.6583,-.5121,0;11.0531,-2.4727,0;11.8361,-1.295,0;8.4171,-3.313,0;9.8859,-3.0117,0;.527,1.2188,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;9.3701,-.4629,0;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	CHEMBL5185962
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185962.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185962.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185962.sdf