CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16300 (12986)

Formula C₂₁H₁₄F₈N₆O₂

MW 534.38

InChIKey CYSJNTQNMDWAJV-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.98

logP 4.6622

PSA 101.89

MR 109.724

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.61063

PM7_Total_Energy_ev -8197.89945

PM7_Electronic_Energy_ev -62225.21677

PM7_Dipole_Debye 3.25072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.809

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 452.8

PM7_COSMO_Volue_cubic_ang 523.74

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 9.809

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -5.513

PM7_Electronigativity_ev 5.513

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 3.5373800046554935

OPENEYE_Name 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-isoxazol-3-yl-pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol

SMILES c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)NCC(C(F)(F)F)(C(F)(F)F)O)F)c4ccon4)F

Canonical_SMILES Fc1cnc(nc1NCC(C(F)(F)F)(C(F)(F)F)O)c1nn(c(c1)c1nocc1)Cc1ccccc1F

InChI 1/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32)/f/h31H

InChI_3D 1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,17,18,9,10,11,12,13,14,15,16,19,20,21,30,31,32,33,34,35,36,37,22,27,25,23,24,26,29,28/E:(20,21)(24,25,26,27,28,29)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFFFFFHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3;d4s9;d7;s5;s6;d6s12;s11;s13;s9;;s18;s19;s19;s7d16;d13;d12;d15s16;s14s17s23;s15s18;s8s24;s19;s10;s11;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s27;s29;/rC:5.9237,5.535,0;5.3445,6.3503,0;5.5126,4.6234,0;4.344,6.2528,0;5.8525,2.4656,0;3.5133,1.0905,0;0,1.0051,0;6.7636,2.0534,0;4.5121,4.526,0;3.9228,5.3402,0;;5.18,1.7235,0;2.6023,1.5026,0;4.1859,1.8325,0;.8674,-.4976,0;1.7348,1.0051,0;4.1011,3.6144,0;1.7334,-1.9976,0;2.5994,-2.4976,0;2.0994,-3.3636,0;3.4655,-2.9976,0;.8674,1.5126,0;2.7067,2.4975,0;5.6758,.8533,0;1.7348,0,0;3.6901,2.7028,0;.8674,-1.4976,0;6.6592,1.0585,0;3.0994,-1.6316,0;2.9275,5.2433,0;-.8653,-.5012,0;2.9655,-3.8636,0;1.2334,-2.8636,0;1.5994,-4.2297,0;3.9655,-2.1316,0;2.9655,-3.8636,0;4.3315,-3.4976,0;6.4214,5.5835,0;5.552,6.8052,0;5.804,4.2171,0;4.0544,6.6604,0;5.7508,2.9551,0;3.615,.6009,0;-.4337,1.2538,0;7.1973,2.3022,0;4.5569,3.4089,0;3.6453,3.8199,0;1.4834,-2.4306,0;1.9834,-1.5646,0;.4344,-1.7476,0;2.8494,-1.1986,0;

Duplicates DB16300

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16300.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16300.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16300.sdf

Formula	C₂₁H₁₄F₈N₆O₂
MW	534.38
InChIKey	CYSJNTQNMDWAJV-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.98
logP	4.6622
PSA	101.89
MR	109.724
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.61063
PM7_Total_Energy_ev	-8197.89945
PM7_Electronic_Energy_ev	-62225.21677
PM7_Dipole_Debye	3.25072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.809
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	452.8
PM7_COSMO_Volue_cubic_ang	523.74
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	9.809
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-5.513
PM7_Electronigativity_ev	5.513
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	3.5373800046554935
OPENEYE_Name	1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-isoxazol-3-yl-pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
SMILES	c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)NCC(C(F)(F)F)(C(F)(F)F)O)F)c4ccon4)F
Canonical_SMILES	Fc1cnc(nc1NCC(C(F)(F)F)(C(F)(F)F)O)c1nn(c(c1)c1nocc1)Cc1ccccc1F
InChI	1/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32)/f/h31H
InChI_3D	1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,17,18,9,10,11,12,13,14,15,16,19,20,21,30,31,32,33,34,35,36,37,22,27,25,23,24,26,29,28/E:(20,21)(24,25,26,27,28,29)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFFFFFFHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3;d4s9;d7;s5;s6;d6s12;s11;s13;s9;;s18;s19;s19;s7d16;d13;d12;d15s16;s14s17s23;s15s18;s8s24;s19;s10;s11;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s27;s29;/rC:5.9237,5.535,0;5.3445,6.3503,0;5.5126,4.6234,0;4.344,6.2528,0;5.8525,2.4656,0;3.5133,1.0905,0;0,1.0051,0;6.7636,2.0534,0;4.5121,4.526,0;3.9228,5.3402,0;;5.18,1.7235,0;2.6023,1.5026,0;4.1859,1.8325,0;.8674,-.4976,0;1.7348,1.0051,0;4.1011,3.6144,0;1.7334,-1.9976,0;2.5994,-2.4976,0;2.0994,-3.3636,0;3.4655,-2.9976,0;.8674,1.5126,0;2.7067,2.4975,0;5.6758,.8533,0;1.7348,0,0;3.6901,2.7028,0;.8674,-1.4976,0;6.6592,1.0585,0;3.0994,-1.6316,0;2.9275,5.2433,0;-.8653,-.5012,0;2.9655,-3.8636,0;1.2334,-2.8636,0;1.5994,-4.2297,0;3.9655,-2.1316,0;2.9655,-3.8636,0;4.3315,-3.4976,0;6.4214,5.5835,0;5.552,6.8052,0;5.804,4.2171,0;4.0544,6.6604,0;5.7508,2.9551,0;3.615,.6009,0;-.4337,1.2538,0;7.1973,2.3022,0;4.5569,3.4089,0;3.6453,3.8199,0;1.4834,-2.4306,0;1.9834,-1.5646,0;.4344,-1.7476,0;2.8494,-1.1986,0;
Duplicates	DB16300
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16300.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16300.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16300.sdf