CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193312 (2535802)

Formula C₁₈H₂₂FN₃O₄

MW 363.39

InChIKey UBNOGFKMNUEPIW-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 2.1771

PSA 74.41

MR 98.5967

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.16823

PM7_Total_Energy_ev -4712.29433

PM7_Electronic_Energy_ev -34841.92894

PM7_Dipole_Debye 4.95798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.123

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 372.93

PM7_COSMO_Volue_cubic_ang 418.49

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 8.123

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -4.1995

PM7_Electronigativity_ev 4.1995

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 2.2474576589779534

OPENEYE_Name ~{N}-[[(5~{S})-3-[3-fluoro-4-(1-oxa-6-azaspiro[2.5]octan-6-yl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide

SMILES c1cc(c(cc1N2C(=O)OC(C2)CNC(=O)C)F)N3CCC4(CC3)CO4

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CC[C@]2(CC1)CO2

InChI 1/C18H22FN3O4/c1-12(23)20-9-14-10-22(17(24)26-14)13-2-3-16(15(19)8-13)21-6-4-18(5-7-21)11-25-18/h2-3,8,14H,4-7,9-11H2,1H3,(H,20,23)/f/h20H

InChI_3D 1S/C18H22FN3O4/c1-12(23)20-9-14-10-22(17(24)26-14)13-2-3-16(15(19)8-13)21-6-4-18(5-7-21)11-25-18/h2-3,8,14H,4-7,9-11H2,1H3,(H,20,23)/t14-/m0/s1

AuxInfo 1/1/N:17,1,2,9,10,11,12,3,18,13,14,8,4,15,6,5,7,16,26,21,20,19,23,22,25,24/E:(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s9;s10;;;s13;s9s10s14;s8;s15;s4s7s13;s5s11s12;s8s18;d7;d8;s7s15;s14s16;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s21;/rC:-2.5013,.8686,0;-1.5012,.8699,0;-2.5039,-.8666,0;-3.0051,.0047,0;-1,-.0014,0;-1.4988,-.8741,0;-4.5905,.8205,0;-8.6861,.7144,0;1.5112,-.866,0;1.5112,.8716,0;.5056,-.866,0;.5056,.8716,0;-4.5953,-.8013,0;2.8796,.5079,0;-5.5449,-.488,0;2.0112,0,0;-9.6805,.8194,0;-7.2853,-.3043,0;-4.0051,.0077,0;;-8.2797,-.1993,0;-4.2785,1.7706,0;-8.0979,1.5232,0;-5.5465,.5122,0;2.8852,-.4982,0;-1.0001,-1.7409,0;-2.7506,1.302,0;-1.2512,1.3029,0;-2.7558,-1.2985,0;1.981,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;-4.1629,-1.0525,0;-4.8003,-1.2574,0;2.706,.9768,0;3.3715,.5975,0;-5.6501,-.9768,0;-9.628,1.3167,0;-9.733,.3222,0;-10.1778,.8719,0;-7.2328,.193,0;-7.3378,-.8015,0;-8.5738,-.6037,0;

Duplicates CHEMBL5193312

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193312.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193312.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193312.sdf

Formula	C₁₈H₂₂FN₃O₄
MW	363.39
InChIKey	UBNOGFKMNUEPIW-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	2.1771
PSA	74.41
MR	98.5967
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.16823
PM7_Total_Energy_ev	-4712.29433
PM7_Electronic_Energy_ev	-34841.92894
PM7_Dipole_Debye	4.95798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.123
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	372.93
PM7_COSMO_Volue_cubic_ang	418.49
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	8.123
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-4.1995
PM7_Electronigativity_ev	4.1995
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	2.2474576589779534
OPENEYE_Name	~{N}-[[(5~{S})-3-[3-fluoro-4-(1-oxa-6-azaspiro[2.5]octan-6-yl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(c(cc1N2C(=O)OC(C2)CNC(=O)C)F)N3CCC4(CC3)CO4
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CC[C@]2(CC1)CO2
InChI	1/C18H22FN3O4/c1-12(23)20-9-14-10-22(17(24)26-14)13-2-3-16(15(19)8-13)21-6-4-18(5-7-21)11-25-18/h2-3,8,14H,4-7,9-11H2,1H3,(H,20,23)/f/h20H
InChI_3D	1S/C18H22FN3O4/c1-12(23)20-9-14-10-22(17(24)26-14)13-2-3-16(15(19)8-13)21-6-4-18(5-7-21)11-25-18/h2-3,8,14H,4-7,9-11H2,1H3,(H,20,23)/t14-/m0/s1
AuxInfo	1/1/N:17,1,2,9,10,11,12,3,18,13,14,8,4,15,6,5,7,16,26,21,20,19,23,22,25,24/E:(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s9;s10;;;s13;s9s10s14;s8;s15;s4s7s13;s5s11s12;s8s18;d7;d8;s7s15;s14s16;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s21;/rC:-2.5013,.8686,0;-1.5012,.8699,0;-2.5039,-.8666,0;-3.0051,.0047,0;-1,-.0014,0;-1.4988,-.8741,0;-4.5905,.8205,0;-8.6861,.7144,0;1.5112,-.866,0;1.5112,.8716,0;.5056,-.866,0;.5056,.8716,0;-4.5953,-.8013,0;2.8796,.5079,0;-5.5449,-.488,0;2.0112,0,0;-9.6805,.8194,0;-7.2853,-.3043,0;-4.0051,.0077,0;;-8.2797,-.1993,0;-4.2785,1.7706,0;-8.0979,1.5232,0;-5.5465,.5122,0;2.8852,-.4982,0;-1.0001,-1.7409,0;-2.7506,1.302,0;-1.2512,1.3029,0;-2.7558,-1.2985,0;1.981,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;-4.1629,-1.0525,0;-4.8003,-1.2574,0;2.706,.9768,0;3.3715,.5975,0;-5.6501,-.9768,0;-9.628,1.3167,0;-9.733,.3222,0;-10.1778,.8719,0;-7.2328,.193,0;-7.3378,-.8015,0;-8.5738,-.6037,0;
Duplicates	CHEMBL5193312
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193312.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193312.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193312.sdf