CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186155_p0 (2527979)

Formula C₂₀H₂₂FN₅O₄

MW 415.42

InChIKey QTTBCYFVRARNAY-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 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 2.7513

PSA 111.71

MR 108.997

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.51633

PM7_Total_Energy_ev -5329.43846

PM7_Electronic_Energy_ev -42818.79524

PM7_Dipole_Debye 11.71005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.269

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 406

PM7_COSMO_Volue_cubic_ang 466.52

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 8.269

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -4.252

PM7_Electronigativity_ev 4.252

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 2.250373910878765

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

SMILES c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)OCC4CF)NC(C(=O)N)C5CC5

Canonical_SMILES FC[C@@H]1COC(=O)N1c1cn2c(n1)c1ccc(cc1OCC2)N[C@@H](C1CC1)C(=O)N

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

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

AuxInfo 1/1/N:12,13,2,1,14,15,3,19,4,16,17,6,18,5,7,8,20,11,9,10,30,24,25,21,22,23,27,26,28,29/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s14;;s12s13;s16;s18;s11s17;s8d9;s4s9s14;s8s10s18;s11;s6s20;d10;d11;s7s15;s10s16;s19;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s24;s24;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;1.5509,-7.7019,0;4.3076,-7.4754,0;4.4608,-8.4636,0;3.8598,-2.0294,0;4.2518,-2.9494,0;-.3065,.9519,0;3.5262,-8.1025,0;;.1036,-.9946,0;2.2097,-6.9496,0;1.2782,-1.7604,0;2.8962,-1.7622,0;1.0014,0,0;.57,-7.5076,0;1.4574,-6.2908,0;2.2646,1.2597,0;1.873,-8.6486,0;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;4.7809,-7.3144,0;4.0669,-7.0371,0;4.3641,-8.9542,0;4.9607,-8.4738,0;3.8829,-1.5299,0;4.3519,-1.9407,0;4.6567,-2.6559,0;4.628,-3.2788,0;-.7634,.7488,0;-.5571,1.3846,0;3.2675,-8.5304,0;-.4893,-.1031,0;.601,-.9428,0;-.3937,-1.0464,0;2.5391,-6.5735,0;.4089,-7.0342,0;.2406,-7.8837,0;.984,-6.4519,0;

Duplicates CHEMBL5186155_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186155_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186155_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186155_p0.sdf

Formula	C₂₀H₂₂FN₅O₄
MW	415.42
InChIKey	QTTBCYFVRARNAY-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	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	2.7513
PSA	111.71
MR	108.997
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.51633
PM7_Total_Energy_ev	-5329.43846
PM7_Electronic_Energy_ev	-42818.79524
PM7_Dipole_Debye	11.71005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.269
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	406
PM7_COSMO_Volue_cubic_ang	466.52
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	8.269
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-4.252
PM7_Electronigativity_ev	4.252
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	2.250373910878765
OPENEYE_Name	(2~{S})-2-cyclopropyl-2-[[2-[(4~{S})-4-(fluoromethyl)-2-oxo-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
SMILES	c1cc(cc2c1-c3nc(cn3CCO2)N4C(=O)OCC4CF)NC(C(=O)N)C5CC5
Canonical_SMILES	FC[C@@H]1COC(=O)N1c1cn2c(n1)c1ccc(cc1OCC2)N[C@@H](C1CC1)C(=O)N
InChI	1/C20H22FN5O4/c21-8-13-10-30-20(28)26(13)16-9-25-5-6-29-15-7-12(3-4-14(15)19(25)24-16)23-17(18(22)27)11-1-2-11/h3-4,7,9,11,13,17,23H,1-2,5-6,8,10H2,(H2,22,27)/f/h22H2
InChI_3D	1S/C20H22FN5O4/c21-8-13-10-30-20(28)26(13)16-9-25-5-6-29-15-7-12(3-4-14(15)19(25)24-16)23-17(18(22)27)11-1-2-11/h3-4,7,9,11,13,17,23H,1-2,5-6,8,10H2,(H2,22,27)/t13-,17+/m1/s1
AuxInfo	1/1/N:12,13,2,1,14,15,3,19,4,16,17,6,18,5,7,8,20,11,9,10,30,24,25,21,22,23,27,26,28,29/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;;s12;;s14;;s12s13;s16;s18;s11s17;s8d9;s4s9s14;s8s10s18;s11;s6s20;d10;d11;s7s15;s10s16;s19;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s24;s24;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;1.5509,-7.7019,0;4.3076,-7.4754,0;4.4608,-8.4636,0;3.8598,-2.0294,0;4.2518,-2.9494,0;-.3065,.9519,0;3.5262,-8.1025,0;;.1036,-.9946,0;2.2097,-6.9496,0;1.2782,-1.7604,0;2.8962,-1.7622,0;1.0014,0,0;.57,-7.5076,0;1.4574,-6.2908,0;2.2646,1.2597,0;1.873,-8.6486,0;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;4.7809,-7.3144,0;4.0669,-7.0371,0;4.3641,-8.9542,0;4.9607,-8.4738,0;3.8829,-1.5299,0;4.3519,-1.9407,0;4.6567,-2.6559,0;4.628,-3.2788,0;-.7634,.7488,0;-.5571,1.3846,0;3.2675,-8.5304,0;-.4893,-.1031,0;.601,-.9428,0;-.3937,-1.0464,0;2.5391,-6.5735,0;.4089,-7.0342,0;.2406,-7.8837,0;.984,-6.4519,0;
Duplicates	CHEMBL5186155_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186155_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186155_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186155_p0.sdf