CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193637_p0_t0 (2536147)

Formula C₁₇H₁₈F₃N₇O

MW 393.38

InChIKey RNRHLJAXSOUSCJ-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.8099

PSA 116.58

MR 99.7438

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.03425

PM7_Total_Energy_ev -5326.11332

PM7_Electronic_Energy_ev -40329.72788

PM7_Dipole_Debye 11.91556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 362.01

PM7_COSMO_Volue_cubic_ang 422.38

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.922661604219716

OPENEYE_Name 6-(4-amino-4-methyl-1-piperidyl)-3-[2-(trifluoromethyl)-3-pyridyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

SMILES c1cc(c(nc1)C(F)(F)F)c2c3c(nc([nH]c3=O)N4CCC(CC4)(C)N)[nH]n2

Canonical_SMILES O=c1[nH]c(nc2c1c(n[nH]2)c1cccnc1C(F)(F)F)N1CCC(CC1)(C)N

InChI 1/C17H18F3N7O/c1-16(21)4-7-27(8-5-16)15-23-13-10(14(28)24-15)11(25-26-13)9-3-2-6-22-12(9)17(18,19)20/h2-3,6H,4-5,7-8,21H2,1H3,(H2,23,24,25,26,28)/f/h24,26H

InChI_3D 1S/C17H18F3N7O/c1-16(21)4-7-27(8-5-16)15-23-13-10(14(28)24-15)11(25-26-13)9-3-2-6-22-12(9)17(18,19)20/h2-3,6H,4-5,7-8,21H2,1H3,(H2,23,24,25,26,28)

AuxInfo 1/1/N:16,1,2,11,12,3,13,14,4,5,6,7,8,9,10,15,17,26,27,28,24,18,20,22,19,21,23,25/E:(4,5)(7,8)(18,19,20)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s4s5;d4;d5;s5;;;;s11;s12;s11s12;s15;s7;d3s7;d6;s8d10;s8s19;s9s10;s10s13s14;s15;d9;s17;s17;s17;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s21;s22;s24;s24;/rC:2.0035,3.164,0;1.6986,2.2116,0;2.9864,3.3744,0;2.3666,1.4674,0;.868,-.5079,0;1.8258,-.1969,0;3.3496,1.6778,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4773,-2.0225,0;-2.6077,-3.5239,0;-2.6075,-1.5187,0;-1.7378,-3.02,0;-3.473,-3.0226,0;-4.0708,-4.6673,0;4.0176,.9336,0;3.6645,2.6324,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;-5.1971,-2.7228,0;0,1,0;4.7617,1.6016,0;3.2734,.2657,0;4.6856,.1895,0;1.6679,3.5346,0;1.2097,2.1069,0;3.1389,3.8506,0;-3.9694,-2.111,0;-3.6494,-1.5531,0;-2.2861,-3.9068,0;-2.9293,-3.9067,0;-2.9301,-1.1368,0;-2.2881,-1.134,0;-1.2452,-2.9345,0;-1.5671,-3.49,0;-4.5407,-4.4965,0;-3.6009,-4.8381,0;-4.2416,-5.1372,0;1.9803,-2.3018,0;-1.3017,-.2592,0;-5.3692,-2.2533,0;-5.5176,-3.1065,0;

Duplicates CHEMBL5193637_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193637_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193637_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193637_p0_t0.sdf

Formula	C₁₇H₁₈F₃N₇O
MW	393.38
InChIKey	RNRHLJAXSOUSCJ-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.8099
PSA	116.58
MR	99.7438
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.03425
PM7_Total_Energy_ev	-5326.11332
PM7_Electronic_Energy_ev	-40329.72788
PM7_Dipole_Debye	11.91556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	362.01
PM7_COSMO_Volue_cubic_ang	422.38
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.922661604219716
OPENEYE_Name	6-(4-amino-4-methyl-1-piperidyl)-3-[2-(trifluoromethyl)-3-pyridyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILES	c1cc(c(nc1)C(F)(F)F)c2c3c(nc([nH]c3=O)N4CCC(CC4)(C)N)[nH]n2
Canonical_SMILES	O=c1[nH]c(nc2c1c(n[nH]2)c1cccnc1C(F)(F)F)N1CCC(CC1)(C)N
InChI	1/C17H18F3N7O/c1-16(21)4-7-27(8-5-16)15-23-13-10(14(28)24-15)11(25-26-13)9-3-2-6-22-12(9)17(18,19)20/h2-3,6H,4-5,7-8,21H2,1H3,(H2,23,24,25,26,28)/f/h24,26H
InChI_3D	1S/C17H18F3N7O/c1-16(21)4-7-27(8-5-16)15-23-13-10(14(28)24-15)11(25-26-13)9-3-2-6-22-12(9)17(18,19)20/h2-3,6H,4-5,7-8,21H2,1H3,(H2,23,24,25,26,28)
AuxInfo	1/1/N:16,1,2,11,12,3,13,14,4,5,6,7,8,9,10,15,17,26,27,28,24,18,20,22,19,21,23,25/E:(4,5)(7,8)(18,19,20)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s4s5;d4;d5;s5;;;;s11;s12;s11s12;s15;s7;d3s7;d6;s8d10;s8s19;s9s10;s10s13s14;s15;d9;s17;s17;s17;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s21;s22;s24;s24;/rC:2.0035,3.164,0;1.6986,2.2116,0;2.9864,3.3744,0;2.3666,1.4674,0;.868,-.5079,0;1.8258,-.1969,0;3.3496,1.6778,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4773,-2.0225,0;-2.6077,-3.5239,0;-2.6075,-1.5187,0;-1.7378,-3.02,0;-3.473,-3.0226,0;-4.0708,-4.6673,0;4.0176,.9336,0;3.6645,2.6324,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;-5.1971,-2.7228,0;0,1,0;4.7617,1.6016,0;3.2734,.2657,0;4.6856,.1895,0;1.6679,3.5346,0;1.2097,2.1069,0;3.1389,3.8506,0;-3.9694,-2.111,0;-3.6494,-1.5531,0;-2.2861,-3.9068,0;-2.9293,-3.9067,0;-2.9301,-1.1368,0;-2.2881,-1.134,0;-1.2452,-2.9345,0;-1.5671,-3.49,0;-4.5407,-4.4965,0;-3.6009,-4.8381,0;-4.2416,-5.1372,0;1.9803,-2.3018,0;-1.3017,-.2592,0;-5.3692,-2.2533,0;-5.5176,-3.1065,0;
Duplicates	CHEMBL5193637_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193637_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193637_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193637_p0_t0.sdf