CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195541_p0 (2538270)

Formula C₂₆H₃₁F₂N₉O₂

MW 539.59

InChIKey ZEZDSXRFCUDMSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.01

logP 1.981

PSA 110.13

MR 146.987

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.07957

PM7_Total_Energy_ev -6806.56254

PM7_Electronic_Energy_ev -66573.56335

PM7_Dipole_Debye 3.21555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 495.43

PM7_COSMO_Volue_cubic_ang 616.83

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 2.6167679564997472

OPENEYE_Name 4-[6-[4-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-pyridyl]-2-isopropyl-1,2,4-triazol-3-one

SMILES c1cc(cc(c1C(Cn2cncn2)(C(C)N3CCN(CC3)c4ccc(cn4)n5cnn(c5=O)C(C)C)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](N1CCN(CC1)c1ccc(cn1)n1cnn(c1=O)C(C)C)C)(Cn1cncn1)O

InChI 1/C26H31F2N9O2/c1-18(2)37-25(38)36(17-32-37)21-5-7-24(30-13-21)34-10-8-33(9-11-34)19(3)26(39,14-35-16-29-15-31-35)22-6-4-20(27)12-23(22)28/h4-7,12-13,15-19,39H,8-11,14H2,1-3H3

InChI_3D 1S/C26H31F2N9O2/c1-18(2)37-25(38)36(17-32-37)21-5-7-24(30-13-21)34-10-8-33(9-11-34)19(3)26(39,14-35-16-29-15-31-35)22-6-4-20(27)12-23(22)28/h4-7,12-13,15-19,39H,8-11,14H2,1-3H3/t19-,26-/m1/s1

AuxInfo 1/0/N:20,21,22,3,2,1,4,18,19,16,17,5,6,23,7,8,14,24,25,11,10,9,12,13,15,26,38,39,28,27,29,30,35,33,31,32,34,36,37/E:(1,2)(8,9)(10,11)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s2d6;s3d5;s5d9;s4;;;;;s16;s17;;;;;s20s21;s22;s9s23s25;s6d13;s7d8;d7;d14;s8s23s29;s10s14s15;s13s16s17;s15s24s30;s18s19s25;d15;s26;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s37;/rC:-6.2273,1.9824,0;;-6.7247,1.1149,0;-.8675,.4975,0;-8.2324,1.9736,0;.8675,1.5027,0;-9.1862,5.6984,0;-7.7089,6.3573,0;-6.735,2.85,0;.8675,.4975,0;-7.7247,1.1061,0;-7.7401,2.85,0;-.8675,1.5027,0;2.6488,.4011,0;1.8372,-.9982,0;-2.5981,1.4952,0;-1.7352,3.0001,0;-3.4701,1.9952,0;-2.6071,3.5001,0;4.1325,-1.7248,0;2.3019,-2.5304,0;-4.4995,4.7381,0;-6.732,4.8655,0;3.2172,-2.1276,0;-4.997,3.8706,0;-5.8645,4.3681,0;0,2.0104,0;-8.6867,6.5664,0;-8.5168,4.9534,0;3.3188,-.3435,0;-7.5994,5.363,0;1.7328,-.0038,0;-1.735,2.0001,0;2.8144,-1.2123,0;-3.4788,3.0001,0;1.0919,-1.665,0;-5.367,5.2356,0;-8.2183,.2364,0;-8.2452,3.713,0;-5.7273,1.9846,0;0,-.5,0;-6.4721,.6833,0;-1.3001,.2469,0;-8.7324,1.9692,0;1.3012,1.7514,0;-9.6835,5.646,0;-7.3379,6.6926,0;2.7536,.89,0;-2.2749,1.1137,0;-2.9181,1.1109,0;-1.5651,3.4703,0;-1.2427,2.9139,0;-3.6388,1.5245,0;-3.963,2.0787,0;-2.9282,3.8834,0;-2.2861,3.8835,0;4.3339,-2.1824,0;3.9311,-1.2671,0;4.5901,-1.5234,0;2.1005,-2.0727,0;2.5033,-2.988,0;1.8443,-2.7318,0;-4.0658,4.4894,0;-4.9333,4.9868,0;-4.2508,5.1719,0;-6.9807,4.4318,0;-6.4832,5.2993,0;3.4186,-2.5852,0;-5.2457,3.4369,0;-5.6183,5.6678,0;

Duplicates CHEMBL5195541_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195541_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195541_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195541_p0.sdf

Formula	C₂₆H₃₁F₂N₉O₂
MW	539.59
InChIKey	ZEZDSXRFCUDMSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.01
logP	1.981
PSA	110.13
MR	146.987
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.07957
PM7_Total_Energy_ev	-6806.56254
PM7_Electronic_Energy_ev	-66573.56335
PM7_Dipole_Debye	3.21555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	495.43
PM7_COSMO_Volue_cubic_ang	616.83
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	2.6167679564997472
OPENEYE_Name	4-[6-[4-[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-pyridyl]-2-isopropyl-1,2,4-triazol-3-one
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(C)N3CCN(CC3)c4ccc(cn4)n5cnn(c5=O)C(C)C)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](N1CCN(CC1)c1ccc(cn1)n1cnn(c1=O)C(C)C)C)(Cn1cncn1)O
InChI	1/C26H31F2N9O2/c1-18(2)37-25(38)36(17-32-37)21-5-7-24(30-13-21)34-10-8-33(9-11-34)19(3)26(39,14-35-16-29-15-31-35)22-6-4-20(27)12-23(22)28/h4-7,12-13,15-19,39H,8-11,14H2,1-3H3
InChI_3D	1S/C26H31F2N9O2/c1-18(2)37-25(38)36(17-32-37)21-5-7-24(30-13-21)34-10-8-33(9-11-34)19(3)26(39,14-35-16-29-15-31-35)22-6-4-20(27)12-23(22)28/h4-7,12-13,15-19,39H,8-11,14H2,1-3H3/t19-,26-/m1/s1
AuxInfo	1/0/N:20,21,22,3,2,1,4,18,19,16,17,5,6,23,7,8,14,24,25,11,10,9,12,13,15,26,38,39,28,27,29,30,35,33,31,32,34,36,37/E:(1,2)(8,9)(10,11)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s2d6;s3d5;s5d9;s4;;;;;s16;s17;;;;;s20s21;s22;s9s23s25;s6d13;s7d8;d7;d14;s8s23s29;s10s14s15;s13s16s17;s15s24s30;s18s19s25;d15;s26;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s37;/rC:-6.2273,1.9824,0;;-6.7247,1.1149,0;-.8675,.4975,0;-8.2324,1.9736,0;.8675,1.5027,0;-9.1862,5.6984,0;-7.7089,6.3573,0;-6.735,2.85,0;.8675,.4975,0;-7.7247,1.1061,0;-7.7401,2.85,0;-.8675,1.5027,0;2.6488,.4011,0;1.8372,-.9982,0;-2.5981,1.4952,0;-1.7352,3.0001,0;-3.4701,1.9952,0;-2.6071,3.5001,0;4.1325,-1.7248,0;2.3019,-2.5304,0;-4.4995,4.7381,0;-6.732,4.8655,0;3.2172,-2.1276,0;-4.997,3.8706,0;-5.8645,4.3681,0;0,2.0104,0;-8.6867,6.5664,0;-8.5168,4.9534,0;3.3188,-.3435,0;-7.5994,5.363,0;1.7328,-.0038,0;-1.735,2.0001,0;2.8144,-1.2123,0;-3.4788,3.0001,0;1.0919,-1.665,0;-5.367,5.2356,0;-8.2183,.2364,0;-8.2452,3.713,0;-5.7273,1.9846,0;0,-.5,0;-6.4721,.6833,0;-1.3001,.2469,0;-8.7324,1.9692,0;1.3012,1.7514,0;-9.6835,5.646,0;-7.3379,6.6926,0;2.7536,.89,0;-2.2749,1.1137,0;-2.9181,1.1109,0;-1.5651,3.4703,0;-1.2427,2.9139,0;-3.6388,1.5245,0;-3.963,2.0787,0;-2.9282,3.8834,0;-2.2861,3.8835,0;4.3339,-2.1824,0;3.9311,-1.2671,0;4.5901,-1.5234,0;2.1005,-2.0727,0;2.5033,-2.988,0;1.8443,-2.7318,0;-4.0658,4.4894,0;-4.9333,4.9868,0;-4.2508,5.1719,0;-6.9807,4.4318,0;-6.4832,5.2993,0;3.4186,-2.5852,0;-5.2457,3.4369,0;-5.6183,5.6678,0;
Duplicates	CHEMBL5195541_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195541_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195541_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195541_p0.sdf