CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189519 (103728)

Formula C₁₉H₂₁FN₄O₄

MW 388.4

InChIKey LFACFSSFPGPXLQ-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 1.4559

PSA 94.6

MR 97.2164

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.42326

PM7_Total_Energy_ev -5007.30742

PM7_Electronic_Energy_ev -39122.10158

PM7_Dipole_Debye 5.55463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 393.87

PM7_COSMO_Volue_cubic_ang 445.47

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 3.20916740288031

OPENEYE_Name ~{N}-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]-2-methoxy-acetamide

SMILES c1cc(cc(c1)F)c2ccnc(n2)NC3COC4C3OCC4NC(=O)COC

Canonical_SMILES COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(n1)c1cccc(c1)F

InChI 1/C19H21FN4O4/c1-26-10-16(25)22-14-8-27-18-15(9-28-17(14)18)24-19-21-6-5-13(23-19)11-3-2-4-12(20)7-11/h2-7,14-15,17-18H,8-10H2,1H3,(H,22,25)(H,21,23,24)/f/h22,24H

InChI_3D 1S/C19H21FN4O4/c1-26-10-16(25)22-14-8-27-18-15(9-28-17(14)18)24-19-21-6-5-13(23-19)11-3-2-4-12(20)7-11/h2-7,14-15,17-18H,8-10H2,1H3,(H,22,25)(H,21,23,24)/t14-,15-,17+,18+/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,6,5,13,12,19,7,8,9,15,14,11,17,16,10,28,20,23,21,22,24,27,25,26/F:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4s7;;;;;s12;s13;s14;s15s16;;s11;s6d10;d9s10;s10s14;s11s15;d11;s13s16;s12s17;s18s19;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s22;s23;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;.8673,-3.5028,0;;-.0024,-2.0015,0;0,1.0051,0;.8674,-1.4976,0;-.0069,-3.0066,0;.8674,-.4976,0;1.7348,1.0051,0;3.9304,6.4616,0;3.6051,2.3946,0;2.0664,5.0706,0;2.6052,2.5026,0;3.0608,4.9637,0;2.399,3.487,0;3.2663,3.9849,0;3.9376,9.4616,0;3.9328,7.4616,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;3.0632,5.9637,0;4.7952,5.9595,0;1.6575,4.158,0;4.0166,3.3121,0;3.9352,8.4616,0;-.8722,-3.5079,0;2.1708,-3.2476,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;4.0802,2.2388,0;3.4997,1.9058,0;1.5913,5.2263,0;2.1715,5.5595,0;2.1077,2.4518,0;3.5581,5.0148,0;1.9653,3.2382,0;3.6994,4.2348,0;4.4376,9.4604,0;3.4376,9.4628,0;3.9388,9.9616,0;4.4328,7.4604,0;3.4328,7.4628,0;3.0346,1.2513,0;2.6308,6.2147,0;

Duplicates ChEBI189519

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189519.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189519.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189519.sdf

Formula	C₁₉H₂₁FN₄O₄
MW	388.4
InChIKey	LFACFSSFPGPXLQ-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	1.4559
PSA	94.6
MR	97.2164
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.42326
PM7_Total_Energy_ev	-5007.30742
PM7_Electronic_Energy_ev	-39122.10158
PM7_Dipole_Debye	5.55463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	393.87
PM7_COSMO_Volue_cubic_ang	445.47
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	3.20916740288031
OPENEYE_Name	~{N}-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]-2-methoxy-acetamide
SMILES	c1cc(cc(c1)F)c2ccnc(n2)NC3COC4C3OCC4NC(=O)COC
Canonical_SMILES	COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(n1)c1cccc(c1)F
InChI	1/C19H21FN4O4/c1-26-10-16(25)22-14-8-27-18-15(9-28-17(14)18)24-19-21-6-5-13(23-19)11-3-2-4-12(20)7-11/h2-7,14-15,17-18H,8-10H2,1H3,(H,22,25)(H,21,23,24)/f/h22,24H
InChI_3D	1S/C19H21FN4O4/c1-26-10-16(25)22-14-8-27-18-15(9-28-17(14)18)24-19-21-6-5-13(23-19)11-3-2-4-12(20)7-11/h2-7,14-15,17-18H,8-10H2,1H3,(H,22,25)(H,21,23,24)/t14-,15-,17+,18+/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,6,5,13,12,19,7,8,9,15,14,11,17,16,10,28,20,23,21,22,24,27,25,26/F:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4s7;;;;;s12;s13;s14;s15s16;;s11;s6d10;d9s10;s10s14;s11s15;d11;s13s16;s12s17;s18s19;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s22;s23;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;.8673,-3.5028,0;;-.0024,-2.0015,0;0,1.0051,0;.8674,-1.4976,0;-.0069,-3.0066,0;.8674,-.4976,0;1.7348,1.0051,0;3.9304,6.4616,0;3.6051,2.3946,0;2.0664,5.0706,0;2.6052,2.5026,0;3.0608,4.9637,0;2.399,3.487,0;3.2663,3.9849,0;3.9376,9.4616,0;3.9328,7.4616,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;3.0632,5.9637,0;4.7952,5.9595,0;1.6575,4.158,0;4.0166,3.3121,0;3.9352,8.4616,0;-.8722,-3.5079,0;2.1708,-3.2476,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;4.0802,2.2388,0;3.4997,1.9058,0;1.5913,5.2263,0;2.1715,5.5595,0;2.1077,2.4518,0;3.5581,5.0148,0;1.9653,3.2382,0;3.6994,4.2348,0;4.4376,9.4604,0;3.4376,9.4628,0;3.9388,9.9616,0;4.4328,7.4604,0;3.4328,7.4628,0;3.0346,1.2513,0;2.6308,6.2147,0;
Duplicates	ChEBI189519
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189519.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189519.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189519.sdf