CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189582_p7 (2531676)

Formula C₂₁H₂₇F₂N₈O

MW 445.5

InChIKey VLBKXXINBKRPTA-KTEVONSZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

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 1.8

logP 3.6559

PSA 94.1

MR 123.098

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.76062

PM7_Total_Energy_ev -5651.6411

PM7_Electronic_Energy_ev -49141.86559

PM7_Dipole_Debye 28.11903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.666

PM7_LUMO_Energy_ev -4.174

PM7_COSMO_Area_square_ang 425.68

PM7_COSMO_Volue_cubic_ang 511.53

PM7_Electron_Affinity_ev 4.174

PM7_Ionization_Energy_ev 10.666

PM7_Energy_Gap_ev 6.492

PM7_Global_Hardness_ev 3.246

PM7_Global_Softness_ev 0.3080714725816389

PM7_Chemical_Potential_ev -7.42

PM7_Electronigativity_ev 7.42

PM7_Back_Donation_Energy_ev -0.8115

PM7_Electrophilicity_ev 8.480653111521873

OPENEYE_Name 6-(difluoromethyl)-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)C(F)F

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)C(F)F

InChI 1/C21H26F2N8O/c1-21(6-7-21)28-17-16-15(5-10-30(18(16)32)19(22)23)26-20(27-17)25-13-11-24-31(12-13)14-3-8-29(2)9-4-14/h5,10-12,14,19H,3-4,6-9H2,1-2H3,(H2,25,26,27,28)/p+1/fC21H27F2N8O/h25,28-29H/q+1

InChI_3D 1S/C21H26F2N8O/c1-21(6-7-21)28-17-16-15(5-10-30(18(16)32)19(22)23)26-20(27-17)25-13-11-24-31(12-13)14-3-8-29(2)9-4-14/h5,10-12,14,19H,3-4,6-9H2,1-2H3,(H2,25,26,27,28)/p+1

AuxInfo 1/1/N:19,20,13,14,8,11,12,15,16,9,1,2,4,17,5,3,6,10,21,7,18,31,32,22,28,23,24,29,27,26,25,30/E:(3,4)(6,7)(8,9)(22,23)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;;s13;s14;s13s14;s11s12;s18;;;d1;s5d7;d6s7;s2s17s22;s9s10s21;s15s16s20;s4s7;s6s18;d10;s21;s21;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s28;s29;s27;/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;-.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;3.8392,2.374,0;4.8396,.6422,0;.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;4.7723,1.7583,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;

Duplicates CHEMBL5189582_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189582_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189582_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189582_p7.sdf

Formula	C₂₁H₂₇F₂N₈O
MW	445.5
InChIKey	VLBKXXINBKRPTA-KTEVONSZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
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	1.8
logP	3.6559
PSA	94.1
MR	123.098
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.76062
PM7_Total_Energy_ev	-5651.6411
PM7_Electronic_Energy_ev	-49141.86559
PM7_Dipole_Debye	28.11903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.666
PM7_LUMO_Energy_ev	-4.174
PM7_COSMO_Area_square_ang	425.68
PM7_COSMO_Volue_cubic_ang	511.53
PM7_Electron_Affinity_ev	4.174
PM7_Ionization_Energy_ev	10.666
PM7_Energy_Gap_ev	6.492
PM7_Global_Hardness_ev	3.246
PM7_Global_Softness_ev	0.3080714725816389
PM7_Chemical_Potential_ev	-7.42
PM7_Electronigativity_ev	7.42
PM7_Back_Donation_Energy_ev	-0.8115
PM7_Electrophilicity_ev	8.480653111521873
OPENEYE_Name	6-(difluoromethyl)-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)C(F)F
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)n1ncc(c1)Nc1nc(NC2(C)CC2)c2c(n1)ccn(c2=O)C(F)F
InChI	1/C21H26F2N8O/c1-21(6-7-21)28-17-16-15(5-10-30(18(16)32)19(22)23)26-20(27-17)25-13-11-24-31(12-13)14-3-8-29(2)9-4-14/h5,10-12,14,19H,3-4,6-9H2,1-2H3,(H2,25,26,27,28)/p+1/fC21H27F2N8O/h25,28-29H/q+1
InChI_3D	1S/C21H26F2N8O/c1-21(6-7-21)28-17-16-15(5-10-30(18(16)32)19(22)23)26-20(27-17)25-13-11-24-31(12-13)14-3-8-29(2)9-4-14/h5,10-12,14,19H,3-4,6-9H2,1-2H3,(H2,25,26,27,28)/p+1
AuxInfo	1/1/N:19,20,13,14,8,11,12,15,16,9,1,2,4,17,5,3,6,10,21,7,18,31,32,22,28,23,24,29,27,26,25,30/E:(3,4)(6,7)(8,9)(22,23)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;d3;s3;;s5;d8;s3;;s11;;;s13;s14;s13s14;s11s12;s18;;;d1;s5d7;d6s7;s2s17s22;s9s10s21;s15s16s20;s4s7;s6s18;d10;s21;s21;s1;s2;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s28;s29;s27;/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;-.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;3.8392,2.374,0;4.8396,.6422,0;.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;4.7723,1.7583,0;-1.2987,-.2518,0;1.3009,3.5135,0;-1.4603,-6.2187,0;
Duplicates	CHEMBL5189582_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189582_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189582_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189582_p7.sdf