CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197330_p7 (2540198)

Formula C₂₁H₂₄Cl₂F₃N₄O₂

MW 492.35

InChIKey LCXRXVJQHMVRDX-KJLKZFGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 3.5473

PSA 75

MR 121.175

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.02081

PM7_Total_Energy_ev -6163.38759

PM7_Electronic_Energy_ev -53384.99176

PM7_Dipole_Debye 22.22759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.793

PM7_LUMO_Energy_ev -3.758

PM7_COSMO_Area_square_ang 413.65

PM7_COSMO_Volue_cubic_ang 530.37

PM7_Electron_Affinity_ev 3.758

PM7_Ionization_Energy_ev 11.793

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -7.7755

PM7_Electronigativity_ev 7.7755

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 7.524380864965774

OPENEYE_Name [(3~{S},4~{S})-8-[1-(2,3-dichlorophenyl)-2-methyl-6-oxo-5-(trifluoromethyl)pyrimidin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]ammonium

SMILES c1cc(c(c(c1)Cl)Cl)n2c(=O)c(c(nc2C)N3CCC4(CC3)COC(C4[NH3+])C)C(F)(F)F

Canonical_SMILES [NH3+][C@@H]1[C@H](C)OCC21CCN(CC2)c1nc(C)n(c(=O)c1C(F)(F)F)c1cccc(c1Cl)Cl

InChI 1/C21H23Cl2F3N4O2/c1-11-17(27)20(10-32-11)6-8-29(9-7-20)18-15(21(24,25)26)19(31)30(12(2)28-18)14-5-3-4-13(22)16(14)23/h3-5,11,17H,6-10,27H2,1-2H3/p+1/fC21H24Cl2F3N4O2/h27H/q+1

InChI_3D 1S/C21H23Cl2F3N4O2/c1-11-17(27)20(10-32-11)6-8-29(9-7-20)18-15(21(24,25)26)19(31)30(12(2)28-18)14-5-3-4-13(22)16(14)23/h3-5,11,17H,6-10,27H2,1-2H3/p+1/t11-,17+/m0/s1

AuxInfo 1/1/N:20,19,1,3,2,11,12,13,14,15,17,10,5,4,7,6,16,8,9,18,21,31,32,28,29,30,25,22,24,23,26,27/E:(6,7)(8,9)(24,25,26)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFFClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;;;s16;s11s12s15s16;s10;s17;s7;s8d10;s4s9s10;s8s13s14;s16;d9;s15s17;s21;s21;s21;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s25;s25;s25;/rC:-7.009,-.8818,0;-6.009,-.8804,0;-7.5153,-.0194,0;-5.5102,-.0077,0;-7.0165,.8533,0;-6.0114,.8636,0;-2.2488,.8643,0;-1.75,-.0024,0;-3.2539,.8629,0;-3.2515,-.8719,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;2.0197,-.0049,0;-3.7478,-1.7401,0;5.3113,.3331,0;-1.3738,2.3798,0;-2.2464,-.8705,0;-3.7602,-.0053,0;;3.3126,2.4166,0;-3.7526,1.7296,0;3.575,-.5016,0;-.5078,1.8798,0;-2.2399,2.8798,0;-.8738,3.2458,0;-7.5228,1.7156,0;-5.5152,1.7318,0;-7.2572,-1.3159,0;-5.7578,-1.3127,0;-8.0153,-.0223,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;3.6715,.997,0;-4.1818,-1.492,0;-3.3137,-1.9882,0;-3.9959,-2.1742,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;3.7704,2.2155,0;2.8548,2.6177,0;3.5137,2.8744,0;

Duplicates CHEMBL5197330_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197330_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197330_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197330_p7.sdf

Formula	C₂₁H₂₄Cl₂F₃N₄O₂
MW	492.35
InChIKey	LCXRXVJQHMVRDX-KJLKZFGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	3.5473
PSA	75
MR	121.175
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.02081
PM7_Total_Energy_ev	-6163.38759
PM7_Electronic_Energy_ev	-53384.99176
PM7_Dipole_Debye	22.22759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.793
PM7_LUMO_Energy_ev	-3.758
PM7_COSMO_Area_square_ang	413.65
PM7_COSMO_Volue_cubic_ang	530.37
PM7_Electron_Affinity_ev	3.758
PM7_Ionization_Energy_ev	11.793
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-7.7755
PM7_Electronigativity_ev	7.7755
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	7.524380864965774
OPENEYE_Name	[(3~{S},4~{S})-8-[1-(2,3-dichlorophenyl)-2-methyl-6-oxo-5-(trifluoromethyl)pyrimidin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]ammonium
SMILES	c1cc(c(c(c1)Cl)Cl)n2c(=O)c(c(nc2C)N3CCC4(CC3)COC(C4[NH3+])C)C(F)(F)F
Canonical_SMILES	[NH3+][C@@H]1[C@H](C)OCC21CCN(CC2)c1nc(C)n(c(=O)c1C(F)(F)F)c1cccc(c1Cl)Cl
InChI	1/C21H23Cl2F3N4O2/c1-11-17(27)20(10-32-11)6-8-29(9-7-20)18-15(21(24,25)26)19(31)30(12(2)28-18)14-5-3-4-13(22)16(14)23/h3-5,11,17H,6-10,27H2,1-2H3/p+1/fC21H24Cl2F3N4O2/h27H/q+1
InChI_3D	1S/C21H23Cl2F3N4O2/c1-11-17(27)20(10-32-11)6-8-29(9-7-20)18-15(21(24,25)26)19(31)30(12(2)28-18)14-5-3-4-13(22)16(14)23/h3-5,11,17H,6-10,27H2,1-2H3/p+1/t11-,17+/m0/s1
AuxInfo	1/1/N:20,19,1,3,2,11,12,13,14,15,17,10,5,4,7,6,16,8,9,18,21,31,32,28,29,30,25,22,24,23,26,27/E:(6,7)(8,9)(24,25,26)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFFClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;;;s16;s11s12s15s16;s10;s17;s7;s8d10;s4s9s10;s8s13s14;s16;d9;s15s17;s21;s21;s21;s5;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s25;s25;s25;/rC:-7.009,-.8818,0;-6.009,-.8804,0;-7.5153,-.0194,0;-5.5102,-.0077,0;-7.0165,.8533,0;-6.0114,.8636,0;-2.2488,.8643,0;-1.75,-.0024,0;-3.2539,.8629,0;-3.2515,-.8719,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;2.6088,.8144,0;3.57,.5074,0;2.0197,-.0049,0;-3.7478,-1.7401,0;5.3113,.3331,0;-1.3738,2.3798,0;-2.2464,-.8705,0;-3.7602,-.0053,0;;3.3126,2.4166,0;-3.7526,1.7296,0;3.575,-.5016,0;-.5078,1.8798,0;-2.2399,2.8798,0;-.8738,3.2458,0;-7.5228,1.7156,0;-5.5152,1.7318,0;-7.2572,-1.3159,0;-5.7578,-1.3127,0;-8.0153,-.0223,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.8227,-1.2739,0;2.1853,-1.0704,0;2.1746,1.0622,0;3.6715,.997,0;-4.1818,-1.492,0;-3.3137,-1.9882,0;-3.9959,-2.1742,0;5.3611,.8306,0;5.2615,-.1644,0;5.8088,.2833,0;3.7704,2.2155,0;2.8548,2.6177,0;3.5137,2.8744,0;
Duplicates	CHEMBL5197330_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197330_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197330_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197330_p7.sdf