CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185915 (2527734)

Formula C₁₉H₂₄FN₃O₄

MW 377.42

InChIKey IBRRDCWRBXVUCT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

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 0.99

logP 2.5672

PSA 71.11

MR 103.404

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.99377

PM7_Total_Energy_ev -4862.66703

PM7_Electronic_Energy_ev -37124.96593

PM7_Dipole_Debye 5.49398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.048

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 386.63

PM7_COSMO_Volue_cubic_ang 437.87

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 8.048

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -4.132

PM7_Electronigativity_ev 4.132

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 2.1799570990806947

OPENEYE_Name ~{N}-[[(5~{S})-3-[3-fluoro-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide

SMILES c1cc(c(cc1N2C(=O)OC(C2)CNC(=O)C)F)N3CCC4(CC3)CCO4

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CC[C@]2(CC1)CCO2

InChI 1/C19H24FN3O4/c1-13(24)21-11-15-12-23(18(25)27-15)14-2-3-17(16(20)10-14)22-7-4-19(5-8-22)6-9-26-19/h2-3,10,15H,4-9,11-12H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C19H24FN3O4/c1-13(24)21-11-15-12-23(18(25)27-15)14-2-3-17(16(20)10-14)22-7-4-19(5-8-22)6-9-26-19/h2-3,10,15H,4-9,11-12H2,1H3,(H,21,24)/t15-/m0/s1

AuxInfo 1/1/N:18,1,2,9,10,11,12,13,15,3,19,14,8,4,16,6,5,7,17,27,22,21,20,24,23,26,25/E:(4,5)(7,8)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s9;s10;;s11;s14;s9s10s11;s8;s16;s4s7s14;s5s12s13;s8s19;d7;d8;s7s16;s15s17;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s22;/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;2.7223,.7111,0;.5056,-.866,0;.5056,.8716,0;-4.5953,-.8013,0;3.4332,0,0;-5.5449,-.488,0;2.0111,0,0;-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;2.7223,-.711,0;-1.0001,-1.7409,0;-2.7506,1.302,0;-1.2512,1.3029,0;-2.7558,-1.2985,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;2.3688,1.0647,0;3.0759,1.0646,0;.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;3.7868,.3535,0;3.7868,-.3536,0;-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 CHEMBL5185915

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185915.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185915.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185915.sdf

Formula	C₁₉H₂₄FN₃O₄
MW	377.42
InChIKey	IBRRDCWRBXVUCT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
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	0.99
logP	2.5672
PSA	71.11
MR	103.404
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.99377
PM7_Total_Energy_ev	-4862.66703
PM7_Electronic_Energy_ev	-37124.96593
PM7_Dipole_Debye	5.49398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.048
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	386.63
PM7_COSMO_Volue_cubic_ang	437.87
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	8.048
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-4.132
PM7_Electronigativity_ev	4.132
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	2.1799570990806947
OPENEYE_Name	~{N}-[[(5~{S})-3-[3-fluoro-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(c(cc1N2C(=O)OC(C2)CNC(=O)C)F)N3CCC4(CC3)CCO4
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CC[C@]2(CC1)CCO2
InChI	1/C19H24FN3O4/c1-13(24)21-11-15-12-23(18(25)27-15)14-2-3-17(16(20)10-14)22-7-4-19(5-8-22)6-9-26-19/h2-3,10,15H,4-9,11-12H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H24FN3O4/c1-13(24)21-11-15-12-23(18(25)27-15)14-2-3-17(16(20)10-14)22-7-4-19(5-8-22)6-9-26-19/h2-3,10,15H,4-9,11-12H2,1H3,(H,21,24)/t15-/m0/s1
AuxInfo	1/1/N:18,1,2,9,10,11,12,13,15,3,19,14,8,4,16,6,5,7,17,27,22,21,20,24,23,26,25/E:(4,5)(7,8)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s9;s10;;s11;s14;s9s10s11;s8;s16;s4s7s14;s5s12s13;s8s19;d7;d8;s7s16;s15s17;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s22;/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;2.7223,.7111,0;.5056,-.866,0;.5056,.8716,0;-4.5953,-.8013,0;3.4332,0,0;-5.5449,-.488,0;2.0111,0,0;-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;2.7223,-.711,0;-1.0001,-1.7409,0;-2.7506,1.302,0;-1.2512,1.3029,0;-2.7558,-1.2985,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;2.3688,1.0647,0;3.0759,1.0646,0;.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;3.7868,.3535,0;3.7868,-.3536,0;-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	CHEMBL5185915
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185915.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185915.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185915.sdf