CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187733 (2529665)

Formula C₂₃H₂₇F₂N₅O₂

MW 443.5

InChIKey DVLBRDUTBJVBQN-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.6202

PSA 79.6

MR 117.999

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.90789

PM7_Total_Energy_ev -5639.92016

PM7_Electronic_Energy_ev -49382.47873

PM7_Dipole_Debye 3.95089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 429.81

PM7_COSMO_Volue_cubic_ang 524.94

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.779444245463228

OPENEYE_Name ~{N}-[5-[2-[(1~{R})-2,2-difluorocyclopropanecarbonyl]-2-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

SMILES c12cccc(n1nc(n2)NC(=O)C3CC3)C4CCC5(CC4)CCN(C5)C(=O)C6CC6(F)F

Canonical_SMILES O=C(C1CC1)Nc1nn2c(n1)cccc2[C@@H]1CC[C@]2(CC1)CCN(C2)C(=O)[C@H]1CC1(F)F

InChI 1/C23H27F2N5O2/c24-23(25)12-16(23)20(32)29-11-10-22(13-29)8-6-14(7-9-22)17-2-1-3-18-26-21(28-30(17)18)27-19(31)15-4-5-15/h1-3,14-16H,4-13H2,(H,27,28,31)/f/h27H

InChI_3D 1S/C23H27F2N5O2/c24-23(25)12-16(23)20(32)29-11-10-22(13-29)8-6-14(7-9-22)17-2-1-3-18-26-21(28-30(17)18)27-19(31)15-4-5-15/h1-3,14-16H,4-13H2,(H,27,28,31)/t14-,16-,22+/m1/s1

AuxInfo 1/1/N:4,5,3,11,12,9,10,13,14,15,17,16,18,19,21,20,6,1,8,7,2,22,23,31,32,24,28,25,27,26,30,29/E:(4,5)(6,7)(8,9)(24,25)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;d5;;;;;;s11;s9;s10;;;s15;;s6s9s10;s7s16;s8s11s12;s13s14s15s18;s16s20;d1s2;d2;s1s6s25;s7s17s18;s2s8;d7;d8;s23;s23;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s28;/rC:-1.9285,-2.7609,0;-.5448,-3.6217,0;-2.8762,-2.4243,0;-3.047,-1.4333,0;-2.2778,-.7852,0;-1.3377,-1.1283,0;4.3869,-1.0853,0;-.2408,-5.3269,0;.5073,-.869,0;.5073,.8746,0;-.2385,-6.8609,0;.7466,-7.033,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;4.4588,-3.7959,0;3.57,.5074,0;2.617,-.8182,0;;4.2127,-2.8266,0;.4035,-6.0917,0;2.0197,-.0049,0;5.1772,-3.0976,0;-1.5492,-3.6938,0;-.3031,-2.644,0;-1.1583,-2.1121,0;3.575,-.5016,0;.0994,-4.3865,0;5.2984,-.6741,0;-1.2253,-5.5024,0;5.9885,-3.6823,0;5.6114,-2.1968,0;-3.2585,-2.7465,0;-3.5167,-1.2618,0;-2.3649,-.2929,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-.4086,-7.331,0;-.6721,-6.6118,0;1.2389,-6.9458,0;.7472,-7.533,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;4.0028,-4.0011,0;4.7398,-4.2094,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-.3831,.3213,0;3.7141,-2.8638,0;.8362,-5.8412,0;.5917,-4.2988,0;

Duplicates CHEMBL5187733;CHEMBL5206101

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187733.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187733.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187733.sdf

Formula	C₂₃H₂₇F₂N₅O₂
MW	443.5
InChIKey	DVLBRDUTBJVBQN-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.6202
PSA	79.6
MR	117.999
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.90789
PM7_Total_Energy_ev	-5639.92016
PM7_Electronic_Energy_ev	-49382.47873
PM7_Dipole_Debye	3.95089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	429.81
PM7_COSMO_Volue_cubic_ang	524.94
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.779444245463228
OPENEYE_Name	~{N}-[5-[2-[(1~{R})-2,2-difluorocyclopropanecarbonyl]-2-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES	c12cccc(n1nc(n2)NC(=O)C3CC3)C4CCC5(CC4)CCN(C5)C(=O)C6CC6(F)F
Canonical_SMILES	O=C(C1CC1)Nc1nn2c(n1)cccc2[C@@H]1CC[C@]2(CC1)CCN(C2)C(=O)[C@H]1CC1(F)F
InChI	1/C23H27F2N5O2/c24-23(25)12-16(23)20(32)29-11-10-22(13-29)8-6-14(7-9-22)17-2-1-3-18-26-21(28-30(17)18)27-19(31)15-4-5-15/h1-3,14-16H,4-13H2,(H,27,28,31)/f/h27H
InChI_3D	1S/C23H27F2N5O2/c24-23(25)12-16(23)20(32)29-11-10-22(13-29)8-6-14(7-9-22)17-2-1-3-18-26-21(28-30(17)18)27-19(31)15-4-5-15/h1-3,14-16H,4-13H2,(H,27,28,31)/t14-,16-,22+/m1/s1
AuxInfo	1/1/N:4,5,3,11,12,9,10,13,14,15,17,16,18,19,21,20,6,1,8,7,2,22,23,31,32,24,28,25,27,26,30,29/E:(4,5)(6,7)(8,9)(24,25)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;d5;;;;;;s11;s9;s10;;;s15;;s6s9s10;s7s16;s8s11s12;s13s14s15s18;s16s20;d1s2;d2;s1s6s25;s7s17s18;s2s8;d7;d8;s23;s23;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s28;/rC:-1.9285,-2.7609,0;-.5448,-3.6217,0;-2.8762,-2.4243,0;-3.047,-1.4333,0;-2.2778,-.7852,0;-1.3377,-1.1283,0;4.3869,-1.0853,0;-.2408,-5.3269,0;.5073,-.869,0;.5073,.8746,0;-.2385,-6.8609,0;.7466,-7.033,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;4.4588,-3.7959,0;3.57,.5074,0;2.617,-.8182,0;;4.2127,-2.8266,0;.4035,-6.0917,0;2.0197,-.0049,0;5.1772,-3.0976,0;-1.5492,-3.6938,0;-.3031,-2.644,0;-1.1583,-2.1121,0;3.575,-.5016,0;.0994,-4.3865,0;5.2984,-.6741,0;-1.2253,-5.5024,0;5.9885,-3.6823,0;5.6114,-2.1968,0;-3.2585,-2.7465,0;-3.5167,-1.2618,0;-2.3649,-.2929,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-.4086,-7.331,0;-.6721,-6.6118,0;1.2389,-6.9458,0;.7472,-7.533,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;4.0028,-4.0011,0;4.7398,-4.2094,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-.3831,.3213,0;3.7141,-2.8638,0;.8362,-5.8412,0;.5917,-4.2988,0;
Duplicates	CHEMBL5187733;CHEMBL5206101
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187733.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187733.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187733.sdf