CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15238 (12329)

Formula C₂₁H₁₆F₅N₇O₃

MW 509.4

InChIKey YWQFJNWMWZMXRW-PDBGNUNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.17

logP 3.2855

PSA 144.98

MR 112.44

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.98258

PM7_Total_Energy_ev -7309.19118

PM7_Electronic_Energy_ev -57083.96453

PM7_Dipole_Debye 6.20892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 455.41

PM7_COSMO_Volue_cubic_ang 523.13

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -5.3095

PM7_Electronigativity_ev 5.3095

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 3.293701396191144

OPENEYE_Name (2~{R})-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-isoxazol-3-yl-pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxy-propanamide

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

Canonical_SMILES NC(=O)[C@@](C(F)(F)F)(CNc1nc(ncc1F)c1nn(c(c1)c1nocc1)Cc1ccccc1F)O

InChI 1/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/f/h29H,27H2

InChI_3D 1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,18,19,9,10,11,12,13,14,15,16,17,20,21,32,33,34,35,36,27,22,28,25,23,24,26,29,31,30/E:(24,25,26)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFFFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3;d4s9;d7;s5;s6;d6s12;s11;s13;;s9;;s17s19;s20;s7d16;d13;d12;d15s16;s14s18s23;s17;s15s19;d17;s8s24;s20;s10;s11;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s27;s27;s28;s31;/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;3.0994,-1.6316,0;4.1011,3.6144,0;1.7334,-1.9976,0;2.5994,-2.4976,0;2.0994,-3.3636,0;.8674,1.5126,0;2.7067,2.4975,0;5.6758,.8533,0;1.7348,0,0;3.6901,2.7028,0;4.0994,-1.6316,0;.8674,-1.4976,0;2.5995,-.7656,0;6.6592,1.0585,0;3.4655,-2.9976,0;2.9275,5.2433,0;-.8653,-.5012,0;2.9655,-3.8636,0;1.2334,-2.8636,0;1.5994,-4.2297,0;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;4.3494,-2.0646,0;4.3495,-1.1986,0;.4344,-1.7476,0;3.8985,-2.7476,0;

Duplicates DB15238

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15238.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15238.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15238.sdf

Formula	C₂₁H₁₆F₅N₇O₃
MW	509.4
InChIKey	YWQFJNWMWZMXRW-PDBGNUNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.17
logP	3.2855
PSA	144.98
MR	112.44
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.98258
PM7_Total_Energy_ev	-7309.19118
PM7_Electronic_Energy_ev	-57083.96453
PM7_Dipole_Debye	6.20892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	455.41
PM7_COSMO_Volue_cubic_ang	523.13
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-5.3095
PM7_Electronigativity_ev	5.3095
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	3.293701396191144
OPENEYE_Name	(2~{R})-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-isoxazol-3-yl-pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxy-propanamide
SMILES	c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)NCC(C(=O)N)(C(F)(F)F)O)F)c4ccon4)F
Canonical_SMILES	NC(=O)[C@@](C(F)(F)F)(CNc1nc(ncc1F)c1nn(c(c1)c1nocc1)Cc1ccccc1F)O
InChI	1/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/f/h29H,27H2
InChI_3D	1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,18,19,9,10,11,12,13,14,15,16,17,20,21,32,33,34,35,36,27,22,28,25,23,24,26,29,31,30/E:(24,25,26)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFFFFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3;d4s9;d7;s5;s6;d6s12;s11;s13;;s9;;s17s19;s20;s7d16;d13;d12;d15s16;s14s18s23;s17;s15s19;d17;s8s24;s20;s10;s11;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s27;s27;s28;s31;/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;3.0994,-1.6316,0;4.1011,3.6144,0;1.7334,-1.9976,0;2.5994,-2.4976,0;2.0994,-3.3636,0;.8674,1.5126,0;2.7067,2.4975,0;5.6758,.8533,0;1.7348,0,0;3.6901,2.7028,0;4.0994,-1.6316,0;.8674,-1.4976,0;2.5995,-.7656,0;6.6592,1.0585,0;3.4655,-2.9976,0;2.9275,5.2433,0;-.8653,-.5012,0;2.9655,-3.8636,0;1.2334,-2.8636,0;1.5994,-4.2297,0;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;4.3494,-2.0646,0;4.3495,-1.1986,0;.4344,-1.7476,0;3.8985,-2.7476,0;
Duplicates	DB15238
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15238.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15238.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15238.sdf