CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198796_p0 (2541731)

Formula C₂₀H₂₂FN₅O₄

MW 415.42

InChIKey FMQRFYZJVQBPOW-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 2.5216

PSA 102.92

MR 112.026

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.94261

PM7_Total_Energy_ev -5330.22729

PM7_Electronic_Energy_ev -43361.76363

PM7_Dipole_Debye 5.33582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.145

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 394.3

PM7_COSMO_Volue_cubic_ang 458.88

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 8.145

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.141

PM7_Electronigativity_ev 4.141

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 2.141343781218781

OPENEYE_Name (2~{S})-1-[2-[(4~{S})-4-(fluoromethyl)-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide

SMILES c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)OCC4CF)N5CCCC5C(=O)N

Canonical_SMILES FC[C@@H]1COC(=O)N1c1cn2c(n1)c1ccc(cc1OCC2)N1CCC[C@H]1C(=O)N

InChI 1/C20H22FN5O4/c21-9-13-11-30-20(28)26(13)17-10-24-6-7-29-16-8-12(3-4-14(16)19(24)23-17)25-5-1-2-15(25)18(22)27/h3-4,8,10,13,15H,1-2,5-7,9,11H2,(H2,22,27)/f/h22H2

InChI_3D 1S/C20H22FN5O4/c21-9-13-11-30-20(28)26(13)17-10-24-6-7-29-16-8-12(3-4-14(16)19(24)23-17)25-5-1-2-15(25)18(22)27/h3-4,8,10,13,15H,1-2,5-7,9,11H2,(H2,22,27)/t13-,15+/m1/s1

AuxInfo 1/1/N:12,13,2,1,15,14,16,3,20,4,17,6,19,5,18,7,8,11,9,10,30,25,21,22,23,24,27,26,28,29/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s12;s14;;s11s13;s17;s19;s8d9;s4s9s14;s6s15s18;s8s10s19;s11;d10;d11;s7s16;s10s17;s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s25;s25;/rC:1.0938,-3.6702,0;.8994,-4.6511,0;2.5984,-4.9878,0;2.5883,-.8108,0;2.0405,-3.348,0;1.6517,-5.3099,0;2.7928,-4.0068,0;1.5883,-.8097,0;2.0865,-2.3491,0;1.3131,.9519,0;-1.1591,-7.1068,0;1.6512,-7.9011,0;.6685,-7.7079,0;3.8598,-2.0294,0;2.1355,-7.0262,0;4.2518,-2.9494,0;-.3065,.9519,0;.5462,-6.7138,0;;.1036,-.9946,0;1.2782,-1.7604,0;2.8962,-1.7622,0;1.4574,-6.2908,0;1.0014,0,0;-1.8409,-6.3752,0;2.2646,1.2597,0;-1.4519,-8.063,0;3.7769,-3.8294,0;.5007,1.5426,0;.2073,-1.9892,0;.7176,-3.3408,0;.4261,-4.8122,0;2.9746,-5.3172,0;2.8826,-.4067,0;1.5044,-8.379,0;2.1114,-8.0966,0;.1686,-7.7164,0;.6243,-8.2059,0;3.8829,-1.5299,0;4.3519,-1.9407,0;2.5447,-7.3136,0;2.4649,-6.65,0;4.6567,-2.6559,0;4.628,-3.2788,0;-.7634,.7488,0;-.5571,1.3846,0;.3839,-6.2409,0;-.4893,-.1031,0;.601,-.9428,0;-.3937,-1.0464,0;-2.3281,-6.4875,0;-1.6945,-5.8971,0;

Duplicates CHEMBL5198796_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198796_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198796_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198796_p0.sdf

Formula	C₂₀H₂₂FN₅O₄
MW	415.42
InChIKey	FMQRFYZJVQBPOW-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	2.5216
PSA	102.92
MR	112.026
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.94261
PM7_Total_Energy_ev	-5330.22729
PM7_Electronic_Energy_ev	-43361.76363
PM7_Dipole_Debye	5.33582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.145
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	394.3
PM7_COSMO_Volue_cubic_ang	458.88
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	8.145
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.141
PM7_Electronigativity_ev	4.141
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	2.141343781218781
OPENEYE_Name	(2~{S})-1-[2-[(4~{S})-4-(fluoromethyl)-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)OCC4CF)N5CCCC5C(=O)N
Canonical_SMILES	FC[C@@H]1COC(=O)N1c1cn2c(n1)c1ccc(cc1OCC2)N1CCC[C@H]1C(=O)N
InChI	1/C20H22FN5O4/c21-9-13-11-30-20(28)26(13)17-10-24-6-7-29-16-8-12(3-4-14(16)19(24)23-17)25-5-1-2-15(25)18(22)27/h3-4,8,10,13,15H,1-2,5-7,9,11H2,(H2,22,27)/f/h22H2
InChI_3D	1S/C20H22FN5O4/c21-9-13-11-30-20(28)26(13)17-10-24-6-7-29-16-8-12(3-4-14(16)19(24)23-17)25-5-1-2-15(25)18(22)27/h3-4,8,10,13,15H,1-2,5-7,9,11H2,(H2,22,27)/t13-,15+/m1/s1
AuxInfo	1/1/N:12,13,2,1,15,14,16,3,20,4,17,6,19,5,18,7,8,11,9,10,30,25,21,22,23,24,27,26,28,29/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s12;s14;;s11s13;s17;s19;s8d9;s4s9s14;s6s15s18;s8s10s19;s11;d10;d11;s7s16;s10s17;s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s25;s25;/rC:1.0938,-3.6702,0;.8994,-4.6511,0;2.5984,-4.9878,0;2.5883,-.8108,0;2.0405,-3.348,0;1.6517,-5.3099,0;2.7928,-4.0068,0;1.5883,-.8097,0;2.0865,-2.3491,0;1.3131,.9519,0;-1.1591,-7.1068,0;1.6512,-7.9011,0;.6685,-7.7079,0;3.8598,-2.0294,0;2.1355,-7.0262,0;4.2518,-2.9494,0;-.3065,.9519,0;.5462,-6.7138,0;;.1036,-.9946,0;1.2782,-1.7604,0;2.8962,-1.7622,0;1.4574,-6.2908,0;1.0014,0,0;-1.8409,-6.3752,0;2.2646,1.2597,0;-1.4519,-8.063,0;3.7769,-3.8294,0;.5007,1.5426,0;.2073,-1.9892,0;.7176,-3.3408,0;.4261,-4.8122,0;2.9746,-5.3172,0;2.8826,-.4067,0;1.5044,-8.379,0;2.1114,-8.0966,0;.1686,-7.7164,0;.6243,-8.2059,0;3.8829,-1.5299,0;4.3519,-1.9407,0;2.5447,-7.3136,0;2.4649,-6.65,0;4.6567,-2.6559,0;4.628,-3.2788,0;-.7634,.7488,0;-.5571,1.3846,0;.3839,-6.2409,0;-.4893,-.1031,0;.601,-.9428,0;-.3937,-1.0464,0;-2.3281,-6.4875,0;-1.6945,-5.8971,0;
Duplicates	CHEMBL5198796_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198796_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198796_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198796_p0.sdf