CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190323_t0 (2532527)

Formula C₂₄H₁₇Cl₂F₂N₁₁O

MW 584.38

InChIKey UFVQDKCVSFYLCD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 12

HB_Donor 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.18

logP 3.8574

PSA 120.53

MR 143.944

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.46319

PM7_Total_Energy_ev -6977.34077

PM7_Electronic_Energy_ev -63095.22298

PM7_Dipole_Debye 12.5622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -2.078

PM7_COSMO_Area_square_ang 514.82

PM7_COSMO_Volue_cubic_ang 614.91

PM7_Electron_Affinity_ev 2.078

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 7.152

PM7_Global_Hardness_ev 3.576

PM7_Global_Softness_ev 0.2796420581655481

PM7_Chemical_Potential_ev -5.654

PM7_Electronigativity_ev 5.654

PM7_Back_Donation_Energy_ev -0.894

PM7_Electrophilicity_ev 4.469758948545861

OPENEYE_Name 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluoro-phenyl]-2-[(1~{R})-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxido-pyridin-1-ium

SMILES c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cc(nn3)Cl)[O-])C(Cn4cc(cn4)F)n5cc(cn5)c6cnnn6C

Canonical_SMILES ON1CC(CCC1[C@H](n1ncc(c1)c1cnnn1C)Cn1ncc(c1)F)c1c(F)c(Cl)ccc1n1nnc(c1)Cl

InChI 1/C24H17Cl2F2N11O/c1-35-20(8-29-33-35)15-6-31-37(9-15)21(12-36-11-16(27)7-30-36)18-4-2-14(10-39(18)40)23-19(5-3-17(25)24(23)28)38-13-22(26)32-34-38/h2-11,13,21H,12H2,1H3

InChI_3D 1S/C24H23Cl2F2N11O/c1-35-20(8-29-33-35)15-6-31-37(9-15)21(12-36-11-16(27)7-30-36)18-4-2-14(10-39(18)40)23-19(5-3-17(25)24(23)28)38-13-22(26)32-34-38/h3,5-9,11,13-14,18,21,40H,2,4,10,12H2,1H3/t14?,18?,21-/m1/s1

AuxInfo 1/0/N:22,1,3,4,2,5,6,7,8,11,9,23,10,12,13,16,18,20,15,19,24,21,14,17,39,40,37,38,25,27,26,28,29,30,34,32,33,31,35,36/CRV:39.5/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+O-FFClClHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;;;s1d11;s5d8;s12;s2d14;s6d9;s14;s3d17;d7s13;s4;d10;;;s20s23;s7;d5;d6;s21;d25;d28;s10s15s30;s9s23s27;s8s24s26;s19s22s29;s11d20;s35;s16;s17;s18;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;/rC:;4.1168,-.3797,0;4.1168,-1.3849,0;-.8675,.4975,0;-4.3422,4.0697,0;-.1917,5.1973,0;-6.504,3.8384,0;-4.1673,2.4615,0;-1.7999,5.0224,0;4.0575,1.7074,0;.8675,1.5027,0;.8675,.4975,0;-4.8407,3.2029,0;2.3818,-.3797,0;3.2493,.1178,0;-1.0585,5.6958,0;2.3818,-1.3849,0;3.2493,-1.8926,0;-5.8349,3.0953,0;-.8675,1.5027,0;3.7524,2.6596,0;-5.9193,1.3141,0;-1.8882,3.2407,0;-2.3856,2.3732,0;-7.4178,3.4286,0;-3.3621,3.8693,0;-.3921,4.2172,0;2.7509,2.6612,0;-7.3129,2.4326,0;2.4377,1.7098,0;3.2493,1.1178,0;-1.3907,4.1082,0;-3.2531,2.8707,0;-6.3298,2.2259,0;0,2.0104,0;0,3.0104,0;-1.1661,6.69,0;1.5143,-1.8823,0;3.2493,-2.8926,0;4.3425,3.467,0;0,-.5,0;4.5494,-.1291,0;4.5505,-1.6336,0;-1.3001,.2469,0;-4.5477,4.5255,0;.2641,5.4028,0;-6.4006,4.3276,0;-4.2697,1.9721,0;-2.2893,5.1248,0;4.5328,1.5523,0;1.3012,1.7514,0;-5.4633,1.5193,0;-6.3752,1.1088,0;-5.714,.8581,0;-2.3219,3.4894,0;-1.4544,2.992,0;-2.6343,1.9395,0;

Duplicates CHEMBL5190323_t0;CHEMBL5190323_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190323_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190323_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190323_t0.sdf

Formula	C₂₄H₁₇Cl₂F₂N₁₁O
MW	584.38
InChIKey	UFVQDKCVSFYLCD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	12
HB_Donor	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.18
logP	3.8574
PSA	120.53
MR	143.944
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.46319
PM7_Total_Energy_ev	-6977.34077
PM7_Electronic_Energy_ev	-63095.22298
PM7_Dipole_Debye	12.5622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-2.078
PM7_COSMO_Area_square_ang	514.82
PM7_COSMO_Volue_cubic_ang	614.91
PM7_Electron_Affinity_ev	2.078
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	7.152
PM7_Global_Hardness_ev	3.576
PM7_Global_Softness_ev	0.2796420581655481
PM7_Chemical_Potential_ev	-5.654
PM7_Electronigativity_ev	5.654
PM7_Back_Donation_Energy_ev	-0.894
PM7_Electrophilicity_ev	4.469758948545861
OPENEYE_Name	5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluoro-phenyl]-2-[(1~{R})-2-(4-fluoropyrazol-1-yl)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxido-pyridin-1-ium
SMILES	c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cc(nn3)Cl)[O-])C(Cn4cc(cn4)F)n5cc(cn5)c6cnnn6C
Canonical_SMILES	ON1CC(CCC1[C@H](n1ncc(c1)c1cnnn1C)Cn1ncc(c1)F)c1c(F)c(Cl)ccc1n1nnc(c1)Cl
InChI	1/C24H17Cl2F2N11O/c1-35-20(8-29-33-35)15-6-31-37(9-15)21(12-36-11-16(27)7-30-36)18-4-2-14(10-39(18)40)23-19(5-3-17(25)24(23)28)38-13-22(26)32-34-38/h2-11,13,21H,12H2,1H3
InChI_3D	1S/C24H23Cl2F2N11O/c1-35-20(8-29-33-35)15-6-31-37(9-15)21(12-36-11-16(27)7-30-36)18-4-2-14(10-39(18)40)23-19(5-3-17(25)24(23)28)38-13-22(26)32-34-38/h3,5-9,11,13-14,18,21,40H,2,4,10,12H2,1H3/t14?,18?,21-/m1/s1
AuxInfo	1/0/N:22,1,3,4,2,5,6,7,8,11,9,23,10,12,13,16,18,20,15,19,24,21,14,17,39,40,37,38,25,27,26,28,29,30,34,32,33,31,35,36/CRV:39.5/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+O-FFClClHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;;;;s1d11;s5d8;s12;s2d14;s6d9;s14;s3d17;d7s13;s4;d10;;;s20s23;s7;d5;d6;s21;d25;d28;s10s15s30;s9s23s27;s8s24s26;s19s22s29;s11d20;s35;s16;s17;s18;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;/rC:;4.1168,-.3797,0;4.1168,-1.3849,0;-.8675,.4975,0;-4.3422,4.0697,0;-.1917,5.1973,0;-6.504,3.8384,0;-4.1673,2.4615,0;-1.7999,5.0224,0;4.0575,1.7074,0;.8675,1.5027,0;.8675,.4975,0;-4.8407,3.2029,0;2.3818,-.3797,0;3.2493,.1178,0;-1.0585,5.6958,0;2.3818,-1.3849,0;3.2493,-1.8926,0;-5.8349,3.0953,0;-.8675,1.5027,0;3.7524,2.6596,0;-5.9193,1.3141,0;-1.8882,3.2407,0;-2.3856,2.3732,0;-7.4178,3.4286,0;-3.3621,3.8693,0;-.3921,4.2172,0;2.7509,2.6612,0;-7.3129,2.4326,0;2.4377,1.7098,0;3.2493,1.1178,0;-1.3907,4.1082,0;-3.2531,2.8707,0;-6.3298,2.2259,0;0,2.0104,0;0,3.0104,0;-1.1661,6.69,0;1.5143,-1.8823,0;3.2493,-2.8926,0;4.3425,3.467,0;0,-.5,0;4.5494,-.1291,0;4.5505,-1.6336,0;-1.3001,.2469,0;-4.5477,4.5255,0;.2641,5.4028,0;-6.4006,4.3276,0;-4.2697,1.9721,0;-2.2893,5.1248,0;4.5328,1.5523,0;1.3012,1.7514,0;-5.4633,1.5193,0;-6.3752,1.1088,0;-5.714,.8581,0;-2.3219,3.4894,0;-1.4544,2.992,0;-2.6343,1.9395,0;
Duplicates	CHEMBL5190323_t0;CHEMBL5190323_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190323_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190323_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190323_t0.sdf