CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195541_p7 (2538271)

Formula C₂₆H₃₂F₂N₉O₂

MW 540.6

InChIKey ZEZDSXRFCUDMSY-VTHSEJQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.01

logP 2.1952

PSA 111.33

MR 147.95

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.4019

PM7_Total_Energy_ev -6813.71835

PM7_Electronic_Energy_ev -67600.86581

PM7_Dipole_Debye 14.365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.055

PM7_LUMO_Energy_ev -3.641

PM7_COSMO_Area_square_ang 492.63

PM7_COSMO_Volue_cubic_ang 623.63

PM7_Electron_Affinity_ev 3.641

PM7_Ionization_Energy_ev 11.055

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -7.348

PM7_Electronigativity_ev 7.348

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 7.282587537091988

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-4-ium-1-yl]-3-pyridyl]-2-isopropyl-1,2,4-triazol-3-one

SMILES c1cc(cc(c1C(Cn2cncn2)(C(C)[NH+]3CCN(CC3)c4ccc(cn4)n5cnn(c5=O)C(C)C)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H]([NH+]1CCN(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/p+1/fC26H32F2N9O2/h33H/q+1

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/p+1/t19-,26-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:-4.971,6.7136,0;;-5.314,7.653,0;-.8675,.4975,0;-6.9456,7.0626,0;.8675,1.5027,0;-8.5178,3.5538,0;-7.1737,2.6536,0;-5.6186,5.9448,0;.8675,.4975,0;-6.2979,7.8314,0;-6.6092,6.1154,0;-.8675,1.5027,0;2.6488,.4011,0;1.8372,-.9982,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;4.1325,-1.7248,0;2.3019,-2.5304,0;-3.1397,4.9869,0;-5.9577,3.958,0;3.2172,-2.1276,0;-4.0791,4.6439,0;-5.0184,4.301,0;0,2.0104,0;-8.1728,2.6135,0;-7.7316,4.1743,0;3.3188,-.3435,0;-6.8971,3.615,0;1.7328,-.0038,0;-1.735,2.0001,0;2.8144,-1.2123,0;-3.4788,3.0001,0;1.0919,-1.665,0;-4.6754,3.3616,0;-6.6368,8.7722,0;-7.2534,5.3506,0;-4.4786,6.6265,0;0,-.5,0;-4.9918,8.0354,0;-1.3001,.2469,0;-7.4375,7.1518,0;1.3012,1.7514,0;-8.9989,3.6898,0;-6.865,2.2603,0;2.7536,.89,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-3.963,2.0787,0;-3.6388,1.5245,0;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;-3.3112,5.4566,0;-2.67,5.1584,0;-2.9682,4.5173,0;-6.1292,4.4277,0;-5.7863,3.4883,0;3.4186,-2.5852,0;-4.2505,5.1136,0;-4.9964,2.9783,0;-3.9708,2.9109,0;

Duplicates CHEMBL5195541_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195541_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195541_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195541_p7.sdf

Formula	C₂₆H₃₂F₂N₉O₂
MW	540.6
InChIKey	ZEZDSXRFCUDMSY-VTHSEJQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.01
logP	2.1952
PSA	111.33
MR	147.95
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.4019
PM7_Total_Energy_ev	-6813.71835
PM7_Electronic_Energy_ev	-67600.86581
PM7_Dipole_Debye	14.365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.055
PM7_LUMO_Energy_ev	-3.641
PM7_COSMO_Area_square_ang	492.63
PM7_COSMO_Volue_cubic_ang	623.63
PM7_Electron_Affinity_ev	3.641
PM7_Ionization_Energy_ev	11.055
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-7.348
PM7_Electronigativity_ev	7.348
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	7.282587537091988
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-4-ium-1-yl]-3-pyridyl]-2-isopropyl-1,2,4-triazol-3-one
SMILES	c1cc(cc(c1C(Cn2cncn2)(C(C)[NH+]3CCN(CC3)c4ccc(cn4)n5cnn(c5=O)C(C)C)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H]([NH+]1CCN(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/p+1/fC26H32F2N9O2/h33H/q+1
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/p+1/t19-,26-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:-4.971,6.7136,0;;-5.314,7.653,0;-.8675,.4975,0;-6.9456,7.0626,0;.8675,1.5027,0;-8.5178,3.5538,0;-7.1737,2.6536,0;-5.6186,5.9448,0;.8675,.4975,0;-6.2979,7.8314,0;-6.6092,6.1154,0;-.8675,1.5027,0;2.6488,.4011,0;1.8372,-.9982,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;4.1325,-1.7248,0;2.3019,-2.5304,0;-3.1397,4.9869,0;-5.9577,3.958,0;3.2172,-2.1276,0;-4.0791,4.6439,0;-5.0184,4.301,0;0,2.0104,0;-8.1728,2.6135,0;-7.7316,4.1743,0;3.3188,-.3435,0;-6.8971,3.615,0;1.7328,-.0038,0;-1.735,2.0001,0;2.8144,-1.2123,0;-3.4788,3.0001,0;1.0919,-1.665,0;-4.6754,3.3616,0;-6.6368,8.7722,0;-7.2534,5.3506,0;-4.4786,6.6265,0;0,-.5,0;-4.9918,8.0354,0;-1.3001,.2469,0;-7.4375,7.1518,0;1.3012,1.7514,0;-8.9989,3.6898,0;-6.865,2.2603,0;2.7536,.89,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-3.963,2.0787,0;-3.6388,1.5245,0;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;-3.3112,5.4566,0;-2.67,5.1584,0;-2.9682,4.5173,0;-6.1292,4.4277,0;-5.7863,3.4883,0;3.4186,-2.5852,0;-4.2505,5.1136,0;-4.9964,2.9783,0;-3.9708,2.9109,0;
Duplicates	CHEMBL5195541_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195541_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195541_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195541_p7.sdf