CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08445_p0 (8048)

Formula C₂₀H₁₈F₃N₅O

MW 401.39

InChIKey IFKWHPAWYJARQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 3.6609

PSA 77.16

MR 103.465

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.44657

PM7_Total_Energy_ev -5321.40313

PM7_Electronic_Energy_ev -38606.03662

PM7_Dipole_Debye 1.47156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 395.76

PM7_COSMO_Volue_cubic_ang 442.17

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 3.0818461538461537

OPENEYE_Name (3~{R},4~{S})-1-[6-(6-methoxy-3-pyridyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

SMILES c1cc(ncc1c2cc(ncn2)N3CC(C(C3)N)c4cc(c(cc4F)F)F)OC

Canonical_SMILES COc1ccc(cn1)c1ncnc(c1)N1C[C@@H]([C@H](C1)c1cc(F)c(cc1F)F)N

InChI 1/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3

InChI_3D 1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1

AuxInfo 1/0/N:20,1,2,3,4,5,6,16,17,7,8,9,18,11,10,12,19,13,14,15,28,27,29,25,21,22,23,24,26/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d6;d3;s3;d4s9;s4d10;d5s8;s5;s2;;;s9s16;s17s18;;s6d15;d7s13;s7d14;s14s16s17;s19;s15s20;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s20;s20;s25;s25;/rC:;-.8675,.4975,0;3.8868,3.5706,0;5.2192,5.0691,0;2.6025,.5,0;.8675,1.5027,0;2.6024,-1.5049,0;.8675,.4975,0;4.8665,3.3701,0;3.5716,4.5251,0;5.5343,4.1145,0;4.2362,5.2792,0;1.7328,-.0038,0;3.4679,-.0011,0;-.8675,1.5027,0;4.4382,1.495,0;5.2523,.0946,0;5.4151,1.7084,0;5.9185,.8425,0;-2.3886,3.3732,0;0,2.0104,0;1.7284,-1.0087,0;3.4721,-1.0011,0;4.3332,.5001,0;7.0954,-.4526,0;-2.3856,2.3732,0;2.5919,4.7255,0;6.5131,3.9098,0;3.9227,6.2288,0;0,-.5,0;-1.3001,.2469,0;3.5545,3.197,0;5.5531,5.4412,0;2.6025,1,0;1.3012,1.7514,0;2.6045,-2.0049,0;4.3842,1.9921,0;3.9382,1.4942,0;5.004,-.3394,0;5.6582,-.1974,0;5.8711,1.9135,0;6.3218,1.1379,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;6.943,-.9288,0;7.584,-.3464,0;

Duplicates DB08445_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08445_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08445_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08445_p0.sdf

Formula	C₂₀H₁₈F₃N₅O
MW	401.39
InChIKey	IFKWHPAWYJARQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	3.6609
PSA	77.16
MR	103.465
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.44657
PM7_Total_Energy_ev	-5321.40313
PM7_Electronic_Energy_ev	-38606.03662
PM7_Dipole_Debye	1.47156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	395.76
PM7_COSMO_Volue_cubic_ang	442.17
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	3.0818461538461537
OPENEYE_Name	(3~{R},4~{S})-1-[6-(6-methoxy-3-pyridyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILES	c1cc(ncc1c2cc(ncn2)N3CC(C(C3)N)c4cc(c(cc4F)F)F)OC
Canonical_SMILES	COc1ccc(cn1)c1ncnc(c1)N1C[C@@H]([C@H](C1)c1cc(F)c(cc1F)F)N
InChI	1/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3
InChI_3D	1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1
AuxInfo	1/0/N:20,1,2,3,4,5,6,16,17,7,8,9,18,11,10,12,19,13,14,15,28,27,29,25,21,22,23,24,26/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d6;d3;s3;d4s9;s4d10;d5s8;s5;s2;;;s9s16;s17s18;;s6d15;d7s13;s7d14;s14s16s17;s19;s15s20;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s20;s20;s25;s25;/rC:;-.8675,.4975,0;3.8868,3.5706,0;5.2192,5.0691,0;2.6025,.5,0;.8675,1.5027,0;2.6024,-1.5049,0;.8675,.4975,0;4.8665,3.3701,0;3.5716,4.5251,0;5.5343,4.1145,0;4.2362,5.2792,0;1.7328,-.0038,0;3.4679,-.0011,0;-.8675,1.5027,0;4.4382,1.495,0;5.2523,.0946,0;5.4151,1.7084,0;5.9185,.8425,0;-2.3886,3.3732,0;0,2.0104,0;1.7284,-1.0087,0;3.4721,-1.0011,0;4.3332,.5001,0;7.0954,-.4526,0;-2.3856,2.3732,0;2.5919,4.7255,0;6.5131,3.9098,0;3.9227,6.2288,0;0,-.5,0;-1.3001,.2469,0;3.5545,3.197,0;5.5531,5.4412,0;2.6025,1,0;1.3012,1.7514,0;2.6045,-2.0049,0;4.3842,1.9921,0;3.9382,1.4942,0;5.004,-.3394,0;5.6582,-.1974,0;5.8711,1.9135,0;6.3218,1.1379,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;6.943,-.9288,0;7.584,-.3464,0;
Duplicates	DB08445_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08445_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08445_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08445_p0.sdf