CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189222_m2 (2531282)

Formula C₂₇H₃₀F₂N₉O₄

MW 582.59

InChIKey ONJBXHNWCZRPMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.45

logP 2.5977

PSA 136.43

MR 151.805

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.6453

PM7_Total_Energy_ev -7499.86856

PM7_Electronic_Energy_ev -73765.36156

PM7_Dipole_Debye 18.23499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.979

PM7_LUMO_Energy_ev -4.635

PM7_COSMO_Area_square_ang 509.07

PM7_COSMO_Volue_cubic_ang 671.64

PM7_Electron_Affinity_ev 4.635

PM7_Ionization_Energy_ev 10.979

PM7_Energy_Gap_ev 6.344

PM7_Global_Hardness_ev 3.172

PM7_Global_Softness_ev 0.31525851197982346

PM7_Chemical_Potential_ev -7.807

PM7_Electronigativity_ev 7.807

PM7_Back_Donation_Energy_ev -0.793

PM7_Electrophilicity_ev 9.607384773013871

OPENEYE_Name [1-[(2~{R},3~{R})-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl 2-methylpropanoate

SMILES c1cc(cc(c1C(Cn2c[n+](cn2)COC(=O)C(C)C)(C(C)N3C(=O)N(CC3)c4ccc(cc4)n5cnnn5)O)F)F

Canonical_SMILES O=C(C(C)C)OCn1cnn(c1)C[C@](c1ccc(cc1F)F)([C@H](N1CCN(C1=O)c1ccc(cc1)n1cnnn1)C)O

InChI 1/C27H30F2N9O4/c1-18(2)25(39)42-17-34-15-31-35(16-34)13-27(41,23-9-4-20(28)12-24(23)29)19(3)36-10-11-37(26(36)40)21-5-7-22(8-6-21)38-14-30-32-33-38/h4-9,12,14-16,18-19,41H,10-11,13,17H2,1-3H3/q+1

InChI_3D 1S/C27H30F2N9O4/c1-18(2)25(39)42-17-34-15-31-35(16-34)13-27(41,23-9-4-20(28)12-24(23)29)19(3)36-10-11-37(26(36)40)21-5-7-22(8-6-21)38-14-30-32-33-38/h4-9,12,14-16,18-19,41H,10-11,13,17H2,1-3H3/t19-,27-/m1/s1

AuxInfo 1/0/N:20,21,22,6,4,5,2,3,1,19,18,7,23,8,9,10,24,25,26,14,13,12,11,15,17,16,27,41,42,28,29,30,31,34,33,36,35,32,38,37,39,40/E:(1,2)(5,6)(7,8)/CRV:34+1/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;;;;s18;;;;;;s17s20s21;s22;s11s23s26;d8;d9;s28;d30;s8s12s31;s10s23s29;s9d10s24;s13s16s18;s16s19s26;d16;d17;s27;s17s24;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s39;/rC:1.4588,8.3772,0;1.6725,2.0897,0;-.0625,2.0871,0;1.671,3.0949,0;-.064,3.0923,0;2.2685,8.964,0;1.2543,10.3719,0;;-3.7979,10.9466,0;-2.1802,10.9411,0;.5422,8.7898,0;.8058,1.5909,0;.8027,3.6013,0;2.171,9.9593,0;.4353,9.7892,0;-.0107,5.1879,0;-3.8421,14.0365,0;1.6111,5.1902,0;1.2992,6.1404,0;-4.8382,15.0405,0;-2.8382,15.0325,0;-1.0976,6.3662,0;-1.4616,8.5725,0;-2.9821,12.5331,0;-3.8382,15.0365,0;-.2879,6.9531,0;-.8748,7.7628,0;.3065,-.9519,0;-3.4932,9.9925,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-2.4886,9.9894,0;-2.9861,11.5331,0;.8012,4.6013,0;.2989,6.1434,0;-.9613,4.8772,0;-4.7102,13.54,0;-1.6845,7.1759,0;-2.9781,13.5331,0;2.9832,10.5426,0;-.4766,10.1997,0;1.5097,7.8798,0;2.1055,1.8398,0;-.4948,1.8358,0;2.1043,3.3443,0;-.4982,3.3403,0;2.7245,8.7588,0;1.2056,10.8695,0;-.4756,.1543,0;-4.2728,11.103,0;-1.7044,11.0945,0;1.8616,4.7575,0;2.0674,5.3946,0;1.7881,6.2448,0;1.2474,6.6377,0;-4.8401,14.5405,0;-4.8362,15.5405,0;-5.3382,15.0425,0;-2.8362,15.5325,0;-2.8402,14.5325,0;-2.3382,15.0306,0;-.8042,5.9614,0;-1.391,6.7711,0;-1.5025,6.0728,0;-1.8665,8.279,0;-1.0568,8.8659,0;-3.4821,12.5351,0;-2.4821,12.5311,0;-3.8362,15.5365,0;.1169,7.2465,0;-2.141,7.3798,0;

Duplicates CHEMBL5189222_m2;CHEMBL5221776

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189222_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189222_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189222_m2.sdf

Formula	C₂₇H₃₀F₂N₉O₄
MW	582.59
InChIKey	ONJBXHNWCZRPMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.45
logP	2.5977
PSA	136.43
MR	151.805
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.6453
PM7_Total_Energy_ev	-7499.86856
PM7_Electronic_Energy_ev	-73765.36156
PM7_Dipole_Debye	18.23499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.979
PM7_LUMO_Energy_ev	-4.635
PM7_COSMO_Area_square_ang	509.07
PM7_COSMO_Volue_cubic_ang	671.64
PM7_Electron_Affinity_ev	4.635
PM7_Ionization_Energy_ev	10.979
PM7_Energy_Gap_ev	6.344
PM7_Global_Hardness_ev	3.172
PM7_Global_Softness_ev	0.31525851197982346
PM7_Chemical_Potential_ev	-7.807
PM7_Electronigativity_ev	7.807
PM7_Back_Donation_Energy_ev	-0.793
PM7_Electrophilicity_ev	9.607384773013871
OPENEYE_Name	[1-[(2~{R},3~{R})-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl]methyl 2-methylpropanoate
SMILES	c1cc(cc(c1C(Cn2c[n+](cn2)COC(=O)C(C)C)(C(C)N3C(=O)N(CC3)c4ccc(cc4)n5cnnn5)O)F)F
Canonical_SMILES	O=C(C(C)C)OCn1cnn(c1)C[C@](c1ccc(cc1F)F)([C@H](N1CCN(C1=O)c1ccc(cc1)n1cnnn1)C)O
InChI	1/C27H30F2N9O4/c1-18(2)25(39)42-17-34-15-31-35(16-34)13-27(41,23-9-4-20(28)12-24(23)29)19(3)36-10-11-37(26(36)40)21-5-7-22(8-6-21)38-14-30-32-33-38/h4-9,12,14-16,18-19,41H,10-11,13,17H2,1-3H3/q+1
InChI_3D	1S/C27H30F2N9O4/c1-18(2)25(39)42-17-34-15-31-35(16-34)13-27(41,23-9-4-20(28)12-24(23)29)19(3)36-10-11-37(26(36)40)21-5-7-22(8-6-21)38-14-30-32-33-38/h4-9,12,14-16,18-19,41H,10-11,13,17H2,1-3H3/t19-,27-/m1/s1
AuxInfo	1/0/N:20,21,22,6,4,5,2,3,1,19,18,7,23,8,9,10,24,25,26,14,13,12,11,15,17,16,27,41,42,28,29,30,31,34,33,36,35,32,38,37,39,40/E:(1,2)(5,6)(7,8)/CRV:34+1/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;;s1;s2d3;s4d5;s6d7;s7d11;;;;s18;;;;;;s17s20s21;s22;s11s23s26;d8;d9;s28;d30;s8s12s31;s10s23s29;s9d10s24;s13s16s18;s16s19s26;d16;d17;s27;s17s24;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s39;/rC:1.4588,8.3772,0;1.6725,2.0897,0;-.0625,2.0871,0;1.671,3.0949,0;-.064,3.0923,0;2.2685,8.964,0;1.2543,10.3719,0;;-3.7979,10.9466,0;-2.1802,10.9411,0;.5422,8.7898,0;.8058,1.5909,0;.8027,3.6013,0;2.171,9.9593,0;.4353,9.7892,0;-.0107,5.1879,0;-3.8421,14.0365,0;1.6111,5.1902,0;1.2992,6.1404,0;-4.8382,15.0405,0;-2.8382,15.0325,0;-1.0976,6.3662,0;-1.4616,8.5725,0;-2.9821,12.5331,0;-3.8382,15.0365,0;-.2879,6.9531,0;-.8748,7.7628,0;.3065,-.9519,0;-3.4932,9.9925,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-2.4886,9.9894,0;-2.9861,11.5331,0;.8012,4.6013,0;.2989,6.1434,0;-.9613,4.8772,0;-4.7102,13.54,0;-1.6845,7.1759,0;-2.9781,13.5331,0;2.9832,10.5426,0;-.4766,10.1997,0;1.5097,7.8798,0;2.1055,1.8398,0;-.4948,1.8358,0;2.1043,3.3443,0;-.4982,3.3403,0;2.7245,8.7588,0;1.2056,10.8695,0;-.4756,.1543,0;-4.2728,11.103,0;-1.7044,11.0945,0;1.8616,4.7575,0;2.0674,5.3946,0;1.7881,6.2448,0;1.2474,6.6377,0;-4.8401,14.5405,0;-4.8362,15.5405,0;-5.3382,15.0425,0;-2.8362,15.5325,0;-2.8402,14.5325,0;-2.3382,15.0306,0;-.8042,5.9614,0;-1.391,6.7711,0;-1.5025,6.0728,0;-1.8665,8.279,0;-1.0568,8.8659,0;-3.4821,12.5351,0;-2.4821,12.5311,0;-3.8362,15.5365,0;.1169,7.2465,0;-2.141,7.3798,0;
Duplicates	CHEMBL5189222_m2;CHEMBL5221776
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189222_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189222_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189222_m2.sdf