CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193823 (2536374)

Formula C₂₃H₂₄ClF₆N₅O₅

MW 599.93

InChIKey PGTYNOOBXPDJNC-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.4

logP 3.5327

PSA 109.88

MR 134.445

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.40518

PM7_Total_Energy_ev -8617.1767

PM7_Electronic_Energy_ev -77002.26155

PM7_Dipole_Debye 8.424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -1.505

PM7_COSMO_Area_square_ang 469.1

PM7_COSMO_Volue_cubic_ang 620.29

PM7_Electron_Affinity_ev 1.505

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.129

PM7_Global_Hardness_ev 3.5645

PM7_Global_Softness_ev 0.28054425585636134

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -0.891125

PM7_Electrophilicity_ev 3.6049698765605274

OPENEYE_Name 4-[(1~{S})-2-[3-[(1~{R},11~{R})-5-chloro-6-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.0^{2,7}]pentadeca-2,4,6-trien-13-yl]-3-oxo-propoxy]-1-methyl-ethoxy]-5-(trifluoromethyl)-1~{H}-pyridazin-6-one

SMILES c1c(c(c2c(n1)N3CCN(CC3CCO2)C(=O)CCOCC(C)Oc4cn[nH]c(=O)c4C(F)(F)F)C(F)(F)F)Cl

Canonical_SMILES C[C@H](Oc1cn[nH]c(=O)c1C(F)(F)F)COCCC(=O)N1CCN2[C@@H](C1)CCOc1c2ncc(c1C(F)(F)F)Cl

InChI 1/C23H24ClF6N5O5/c1-12(40-15-9-32-33-21(37)18(15)23(28,29)30)11-38-6-3-16(36)34-4-5-35-13(10-34)2-7-39-19-17(22(25,26)27)14(24)8-31-20(19)35/h8-9,12-13H,2-7,10-11H2,1H3,(H,33,37)/f/h33H

InChI_3D 1S/C23H24ClF6N5O5/c1-12(40-15-9-32-33-21(37)18(15)23(28,29)30)11-38-6-3-16(36)34-4-5-35-13(10-34)2-7-39-19-17(22(25,26)27)14(24)8-31-20(19)35/h8-9,12-13H,2-7,10-11H2,1H3,(H,33,37)/t12-,13+/m0/s1

AuxInfo 1/1/N:17,11,18,13,12,19,15,1,6,14,20,21,16,4,8,10,2,7,3,5,9,22,23,40,34,35,36,37,38,39,24,25,26,28,27,30,29,33,31,32/E:(25,26,27)(28,29,30)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFFFFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s3;;;s6d7;s7;;;;s12;;s11;s11s14;;s10;s18;;s17s20;s2;s7;s1d5;d6;s9s25;s5s12s16;s10s13s14;d9;d10;s3s15;s8s21;s19s20;s22;s22;s22;s23;s23;s23;s4;s1;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;/rC:.6317,-.7851,0;.3664,.9377,0;1.3564,1.0913,0;;1.9881,.3064,0;7.5029,-6.7787,0;5.7878,-6.5178,0;6.7201,-6.1563,0;5.6366,-7.5115,0;5.9814,-.1468,0;3.3918,2.0816,0;3.3566,-.6357,0;4.3594,-.7901,0;4.6233,.9516,0;2.4789,2.5129,0;3.6213,1.0979,0;8.7332,-4.4395,0;6.3455,-1.0781,0;6.7096,-2.0095,0;7.4378,-3.8722,0;7.8019,-4.8036,0;-.2594,1.7177,0;5.0077,-5.8922,0;1.6296,-.6322,0;7.3517,-7.7724,0;6.4179,-8.1437,0;2.9881,.3042,0;4.9928,.0036,0;4.7042,-7.8729,0;6.606,.6342,0;1.5722,2.0747,0;6.8705,-5.1677,0;7.0737,-2.9409,0;-1.0394,1.092,0;.5207,2.3435,0;-.8851,2.4977,0;5.6333,-5.1121,0;4.382,-6.6723,0;4.2275,-5.2666,0;-.9884,-.1519,0;.4506,-1.2512,0;7.9683,-6.596,0;3.4999,2.5698,0;3.8918,2.0844,0;3.3679,-1.1356,0;2.8664,-.7341,0;4.7982,-1.0298,0;4.1991,-1.2637,0;4.6097,1.4514,0;5.1134,1.0507,0;2.1658,2.9028,0;2.7885,2.9055,0;3.805,.6329,0;8.9153,-4.9052,0;8.5512,-3.9738,0;9.1989,-4.2575,0;5.8798,-1.2602,0;6.8112,-.8961,0;6.2439,-2.1915,0;7.1753,-1.8275,0;7.9035,-3.6902,0;6.9721,-4.0543,0;7.9839,-5.2693,0;6.3427,-8.638,0;

Duplicates CHEMBL5193823

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193823.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193823.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193823.sdf

Formula	C₂₃H₂₄ClF₆N₅O₅
MW	599.93
InChIKey	PGTYNOOBXPDJNC-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.4
logP	3.5327
PSA	109.88
MR	134.445
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.40518
PM7_Total_Energy_ev	-8617.1767
PM7_Electronic_Energy_ev	-77002.26155
PM7_Dipole_Debye	8.424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-1.505
PM7_COSMO_Area_square_ang	469.1
PM7_COSMO_Volue_cubic_ang	620.29
PM7_Electron_Affinity_ev	1.505
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.129
PM7_Global_Hardness_ev	3.5645
PM7_Global_Softness_ev	0.28054425585636134
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-0.891125
PM7_Electrophilicity_ev	3.6049698765605274
OPENEYE_Name	4-[(1~{S})-2-[3-[(1~{R},11~{R})-5-chloro-6-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.0^{2,7}]pentadeca-2,4,6-trien-13-yl]-3-oxo-propoxy]-1-methyl-ethoxy]-5-(trifluoromethyl)-1~{H}-pyridazin-6-one
SMILES	c1c(c(c2c(n1)N3CCN(CC3CCO2)C(=O)CCOCC(C)Oc4cn[nH]c(=O)c4C(F)(F)F)C(F)(F)F)Cl
Canonical_SMILES	C[C@H](Oc1cn[nH]c(=O)c1C(F)(F)F)COCCC(=O)N1CCN2[C@@H](C1)CCOc1c2ncc(c1C(F)(F)F)Cl
InChI	1/C23H24ClF6N5O5/c1-12(40-15-9-32-33-21(37)18(15)23(28,29)30)11-38-6-3-16(36)34-4-5-35-13(10-34)2-7-39-19-17(22(25,26)27)14(24)8-31-20(19)35/h8-9,12-13H,2-7,10-11H2,1H3,(H,33,37)/f/h33H
InChI_3D	1S/C23H24ClF6N5O5/c1-12(40-15-9-32-33-21(37)18(15)23(28,29)30)11-38-6-3-16(36)34-4-5-35-13(10-34)2-7-39-19-17(22(25,26)27)14(24)8-31-20(19)35/h8-9,12-13H,2-7,10-11H2,1H3,(H,33,37)/t12-,13+/m0/s1
AuxInfo	1/1/N:17,11,18,13,12,19,15,1,6,14,20,21,16,4,8,10,2,7,3,5,9,22,23,40,34,35,36,37,38,39,24,25,26,28,27,30,29,33,31,32/E:(25,26,27)(28,29,30)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFFFFFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s3;;;s6d7;s7;;;;s12;;s11;s11s14;;s10;s18;;s17s20;s2;s7;s1d5;d6;s9s25;s5s12s16;s10s13s14;d9;d10;s3s15;s8s21;s19s20;s22;s22;s22;s23;s23;s23;s4;s1;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;/rC:.6317,-.7851,0;.3664,.9377,0;1.3564,1.0913,0;;1.9881,.3064,0;7.5029,-6.7787,0;5.7878,-6.5178,0;6.7201,-6.1563,0;5.6366,-7.5115,0;5.9814,-.1468,0;3.3918,2.0816,0;3.3566,-.6357,0;4.3594,-.7901,0;4.6233,.9516,0;2.4789,2.5129,0;3.6213,1.0979,0;8.7332,-4.4395,0;6.3455,-1.0781,0;6.7096,-2.0095,0;7.4378,-3.8722,0;7.8019,-4.8036,0;-.2594,1.7177,0;5.0077,-5.8922,0;1.6296,-.6322,0;7.3517,-7.7724,0;6.4179,-8.1437,0;2.9881,.3042,0;4.9928,.0036,0;4.7042,-7.8729,0;6.606,.6342,0;1.5722,2.0747,0;6.8705,-5.1677,0;7.0737,-2.9409,0;-1.0394,1.092,0;.5207,2.3435,0;-.8851,2.4977,0;5.6333,-5.1121,0;4.382,-6.6723,0;4.2275,-5.2666,0;-.9884,-.1519,0;.4506,-1.2512,0;7.9683,-6.596,0;3.4999,2.5698,0;3.8918,2.0844,0;3.3679,-1.1356,0;2.8664,-.7341,0;4.7982,-1.0298,0;4.1991,-1.2637,0;4.6097,1.4514,0;5.1134,1.0507,0;2.1658,2.9028,0;2.7885,2.9055,0;3.805,.6329,0;8.9153,-4.9052,0;8.5512,-3.9738,0;9.1989,-4.2575,0;5.8798,-1.2602,0;6.8112,-.8961,0;6.2439,-2.1915,0;7.1753,-1.8275,0;7.9035,-3.6902,0;6.9721,-4.0543,0;7.9839,-5.2693,0;6.3427,-8.638,0;
Duplicates	CHEMBL5193823
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193823.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193823.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193823.sdf