CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186874_p7 (2528754)

Formula C₂₂H₂₉F₂N₈O

MW 459.52

InChIKey GHVMKCWQHYDLSH-LUVNZCSUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 3.5259

PSA 94.1

MR 127.905

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.47481

PM7_Total_Energy_ev -5801.50548

PM7_Electronic_Energy_ev -51776.07749

PM7_Dipole_Debye 25.83078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.483

PM7_LUMO_Energy_ev -4.096

PM7_COSMO_Area_square_ang 440.95

PM7_COSMO_Volue_cubic_ang 535.53

PM7_Electron_Affinity_ev 4.096

PM7_Ionization_Energy_ev 10.483

PM7_Energy_Gap_ev 6.387

PM7_Global_Hardness_ev 3.1935

PM7_Global_Softness_ev 0.3131360576170346

PM7_Chemical_Potential_ev -7.2895

PM7_Electronigativity_ev 7.2895

PM7_Back_Donation_Energy_ev -0.798375

PM7_Electrophilicity_ev 8.319525638014717

OPENEYE_Name 6-(2,2-difluoroethyl)-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one

SMILES c1c(cn(n1)C2CC[NH+](CC2)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)CC(F)F

Canonical_SMILES FC(Cn1ccc2c(c1=O)c(nc(n2)Nc1cnn(c1)[C@@H]1CC[N@H+](CC1)C)NC1(C)CC1)F

InChI 1/C22H28F2N8O/c1-22(6-7-22)29-19-18-16(5-10-31(20(18)33)13-17(23)24)27-21(28-19)26-14-11-25-32(12-14)15-3-8-30(2)9-4-15/h5,10-12,15,17H,3-4,6-9,13H2,1-2H3,(H2,26,27,28,29)/p+1/fC22H29F2N8O/h26,29-30H/q+1

InChI_3D 1S/C22H28F2N8O/c1-22(6-7-22)29-19-18-16(5-10-31(20(18)33)13-17(23)24)27-21(28-19)26-14-11-25-32(12-14)15-3-8-30(2)9-4-15/h5,10-12,15,17H,3-4,6-9,13H2,1-2H3,(H2,26,27,28,29)/p+1

AuxInfo 1/1/N:19,20,13,14,8,11,12,15,16,9,1,2,21,4,17,5,22,3,6,10,7,18,32,33,23,29,24,25,30,28,27,26,31/E:(3,4)(6,7)(8,9)(23,24)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;;s13;s14;s13s14;s11s12;s18;;;s21;d1;s5d7;d6s7;s2s17s23;s9s10s21;s15s16s20;s4s7;s6s18;d10;s22;s22;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s29;s30;s28;/rC:-.0549,-2.0889,0;-1.6725,-2.0921,0;1.7358,1.0057,0;-.8639,-1.5012,0;1.7371,0,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;.3439,4.7052,0;-.641,4.5319,0;-2.7799,-4.4115,0;-1.0492,-4.2898,0;-2.7094,-5.4142,0;-.9787,-5.2925,0;-1.9494,-3.8544,0;.0019,3.7635,0;-.6415,2.9979,0;-2.8393,-7.2739,0;4.3394,1.5081,0;5.2053,2.0084,0;-.3581,-3.0422,0;.8679,-.4978,0;0,1.0057,0;-1.3627,-3.0446,0;3.4735,1.0079,0;-1.8084,-5.8598,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;4.705,2.8743,0;5.7055,1.1425,0;.4202,-1.9329,0;-2.1483,-1.9383,0;2.6037,-.9989,0;3.9078,-.2479,0;.3439,5.2052,0;.8363,4.6186,0;-1.0743,4.2824,0;-.8117,5.0019,0;-2.9825,-3.9544,0;-3.2651,-4.5321,0;-.5518,-4.3414,0;-.9125,-3.8089,0;-3.2066,-5.3611,0;-2.8489,-5.8943,0;-.7734,-5.7484,0;-.4938,-5.1704,0;-2.2965,-3.4945,0;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;-3.2434,-6.9794,0;-2.4353,-7.5685,0;-3.1339,-7.678,0;4.5895,1.0752,0;4.0893,1.9411,0;5.6382,2.2585,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;

Duplicates CHEMBL5186874_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186874_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186874_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186874_p7.sdf

Formula	C₂₂H₂₉F₂N₈O
MW	459.52
InChIKey	GHVMKCWQHYDLSH-LUVNZCSUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	3.5259
PSA	94.1
MR	127.905
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.47481
PM7_Total_Energy_ev	-5801.50548
PM7_Electronic_Energy_ev	-51776.07749
PM7_Dipole_Debye	25.83078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.483
PM7_LUMO_Energy_ev	-4.096
PM7_COSMO_Area_square_ang	440.95
PM7_COSMO_Volue_cubic_ang	535.53
PM7_Electron_Affinity_ev	4.096
PM7_Ionization_Energy_ev	10.483
PM7_Energy_Gap_ev	6.387
PM7_Global_Hardness_ev	3.1935
PM7_Global_Softness_ev	0.3131360576170346
PM7_Chemical_Potential_ev	-7.2895
PM7_Electronigativity_ev	7.2895
PM7_Back_Donation_Energy_ev	-0.798375
PM7_Electrophilicity_ev	8.319525638014717
OPENEYE_Name	6-(2,2-difluoroethyl)-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
SMILES	c1c(cn(n1)C2CC[NH+](CC2)C)Nc3nc4c(c(n3)NC5(CC5)C)c(=O)n(cc4)CC(F)F
Canonical_SMILES	FC(Cn1ccc2c(c1=O)c(nc(n2)Nc1cnn(c1)[C@@H]1CC[N@H+](CC1)C)NC1(C)CC1)F
InChI	1/C22H28F2N8O/c1-22(6-7-22)29-19-18-16(5-10-31(20(18)33)13-17(23)24)27-21(28-19)26-14-11-25-32(12-14)15-3-8-30(2)9-4-15/h5,10-12,15,17H,3-4,6-9,13H2,1-2H3,(H2,26,27,28,29)/p+1/fC22H29F2N8O/h26,29-30H/q+1
InChI_3D	1S/C22H28F2N8O/c1-22(6-7-22)29-19-18-16(5-10-31(20(18)33)13-17(23)24)27-21(28-19)26-14-11-25-32(12-14)15-3-8-30(2)9-4-15/h5,10-12,15,17H,3-4,6-9,13H2,1-2H3,(H2,26,27,28,29)/p+1
AuxInfo	1/1/N:19,20,13,14,8,11,12,15,16,9,1,2,21,4,17,5,22,3,6,10,7,18,32,33,23,29,24,25,30,28,27,26,31/E:(3,4)(6,7)(8,9)(23,24)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;;s13;s14;s13s14;s11s12;s18;;;s21;d1;s5d7;d6s7;s2s17s23;s9s10s21;s15s16s20;s4s7;s6s18;d10;s22;s22;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s29;s30;s28;/rC:-.0549,-2.0889,0;-1.6725,-2.0921,0;1.7358,1.0057,0;-.8639,-1.5012,0;1.7371,0,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;.3439,4.7052,0;-.641,4.5319,0;-2.7799,-4.4115,0;-1.0492,-4.2898,0;-2.7094,-5.4142,0;-.9787,-5.2925,0;-1.9494,-3.8544,0;.0019,3.7635,0;-.6415,2.9979,0;-2.8393,-7.2739,0;4.3394,1.5081,0;5.2053,2.0084,0;-.3581,-3.0422,0;.8679,-.4978,0;0,1.0057,0;-1.3627,-3.0446,0;3.4735,1.0079,0;-1.8084,-5.8598,0;-.8653,-.5012,0;.8679,3.2635,0;2.5985,2.5124,0;4.705,2.8743,0;5.7055,1.1425,0;.4202,-1.9329,0;-2.1483,-1.9383,0;2.6037,-.9989,0;3.9078,-.2479,0;.3439,5.2052,0;.8363,4.6186,0;-1.0743,4.2824,0;-.8117,5.0019,0;-2.9825,-3.9544,0;-3.2651,-4.5321,0;-.5518,-4.3414,0;-.9125,-3.8089,0;-3.2066,-5.3611,0;-2.8489,-5.8943,0;-.7734,-5.7484,0;-.4938,-5.1704,0;-2.2965,-3.4945,0;-.2587,2.6762,0;-1.0243,3.3196,0;-.9631,2.6151,0;-3.2434,-6.9794,0;-2.4353,-7.5685,0;-3.1339,-7.678,0;4.5895,1.0752,0;4.0893,1.9411,0;5.6382,2.2585,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;
Duplicates	CHEMBL5186874_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186874_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186874_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186874_p7.sdf