CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106716 (7113)

Formula C₂₉H₃₁FN₄O₈

MW 582.59

InChIKey XKWNPNFUTVNKOX-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.83

logP 2.9584

PSA 134.79

MR 159.209

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.21157

PM7_Total_Energy_ev -7552.97585

PM7_Electronic_Energy_ev -66043.38706

PM7_Dipole_Debye 8.22683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.988

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 585.46

PM7_COSMO_Volue_cubic_ang 665.71

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 7.988

PM7_Energy_Gap_ev 7.176

PM7_Global_Hardness_ev 3.588

PM7_Global_Softness_ev 0.2787068004459309

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -0.897

PM7_Electrophilicity_ev 2.697881828316611

OPENEYE_Name [4-[(~{E})-3-[4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]piperazin-1-yl]-3-oxo-prop-1-enyl]-2-acetoxy-phenyl] acetate

SMILES c1cc(c(cc1C=CC(=O)N2CCN(CC2)c3ccc(cc3F)N4C(=O)OC(C4)CNC(=O)C)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc(c(c1)OC(=O)C)OC(=O)C

InChI 1/C29H31FN4O8/c1-18(35)31-16-23-17-34(29(39)42-23)22-6-7-25(24(30)15-22)32-10-12-33(13-11-32)28(38)9-5-21-4-8-26(40-19(2)36)27(14-21)41-20(3)37/h4-9,14-15,23H,10-13,16-17H2,1-3H3,(H,31,35)/f/h31H

InChI_3D 1S/C29H31FN4O8/c1-18(35)31-16-23-17-34(29(39)42-23)22-6-7-25(24(30)15-22)32-10-12-33(13-11-32)28(38)9-5-21-4-8-26(40-19(2)36)27(14-21)41-20(3)37/h4-9,14-15,23H,10-13,16-17H2,1-3H3,(H,31,35)/b9-5+/t23-/m0/s1

AuxInfo 1/1/N:26,27,28,1,14,2,3,4,15,20,21,22,23,5,6,29,24,17,18,19,7,8,25,12,9,10,11,16,13,42,33,31,32,30,36,37,38,35,34,40,41,39/E:(10,11)(12,13)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2d6;s3;s4;s5d10;s6d9;;s7;w14;s15;;;;;;s20;s21;;s24;s17;s18;s19;s25;s8s13s24;s9s20s21;s16s22s23;s17s29;d13;d16;d17;d18;d19;s13s25;s10s18;s11s19;s12;s1;s2;s3;s4;s5;s6;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s33;/rC:4.1157,4.3888,0;-.0047,-2.9977,0;-.0046,-1.9976,0;4.984,4.8851,0;3.2504,5.8928,0;1.7305,-3.0027,0;3.249,4.8876,0;.8585,-3.5027,0;.8674,-1.4976,0;4.9854,5.8903,0;4.1187,6.3992,0;1.7394,-1.9976,0;1.6625,-5.0941,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;-.1977,-9.3578,0;6.7175,5.8827,0;4.9869,7.898,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0407,-5.0868,0;.3469,-6.0388,0;-.1001,-10.353,0;7.5857,6.3788,0;4.9883,8.898,0;.5178,-7.7804,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;.6154,-8.7757,0;2.6148,-4.7891,0;.0014,3.0126,0;-1.1084,-8.9448,0;6.7131,4.8827,0;5.8522,7.3967,0;1.3471,-6.0478,0;5.8536,6.3865,0;4.1201,7.3992,0;2.6069,-1.5002,0;4.115,3.8888,0;-.4384,-3.2464,0;-.4372,-1.747,0;5.4163,4.6338,0;2.817,6.1421,0;2.162,-3.2553,0;1.3004,4.2626,0;2.1664,2.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.2073,-4.6527,0;-.4169,-5.2885,0;-.1427,-6.1404,0;-.5977,-10.4019,0;.3975,-10.3042,0;-.0513,-10.8507,0;7.8338,5.9447,0;7.3376,6.8129,0;8.0198,6.6269,0;5.4883,8.8973,0;4.4883,8.8987,0;4.989,9.398,0;.0201,-7.8293,0;1.0154,-7.7316,0;1.0707,-8.9822,0;

Duplicates CHEMBL106716

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106716.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106716.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106716.sdf

Formula	C₂₉H₃₁FN₄O₈
MW	582.59
InChIKey	XKWNPNFUTVNKOX-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.83
logP	2.9584
PSA	134.79
MR	159.209
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.21157
PM7_Total_Energy_ev	-7552.97585
PM7_Electronic_Energy_ev	-66043.38706
PM7_Dipole_Debye	8.22683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.988
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	585.46
PM7_COSMO_Volue_cubic_ang	665.71
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	7.988
PM7_Energy_Gap_ev	7.176
PM7_Global_Hardness_ev	3.588
PM7_Global_Softness_ev	0.2787068004459309
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-0.897
PM7_Electrophilicity_ev	2.697881828316611
OPENEYE_Name	[4-[(~{E})-3-[4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]piperazin-1-yl]-3-oxo-prop-1-enyl]-2-acetoxy-phenyl] acetate
SMILES	c1cc(c(cc1C=CC(=O)N2CCN(CC2)c3ccc(cc3F)N4C(=O)OC(C4)CNC(=O)C)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc(c(c1)OC(=O)C)OC(=O)C
InChI	1/C29H31FN4O8/c1-18(35)31-16-23-17-34(29(39)42-23)22-6-7-25(24(30)15-22)32-10-12-33(13-11-32)28(38)9-5-21-4-8-26(40-19(2)36)27(14-21)41-20(3)37/h4-9,14-15,23H,10-13,16-17H2,1-3H3,(H,31,35)/f/h31H
InChI_3D	1S/C29H31FN4O8/c1-18(35)31-16-23-17-34(29(39)42-23)22-6-7-25(24(30)15-22)32-10-12-33(13-11-32)28(38)9-5-21-4-8-26(40-19(2)36)27(14-21)41-20(3)37/h4-9,14-15,23H,10-13,16-17H2,1-3H3,(H,31,35)/b9-5+/t23-/m0/s1
AuxInfo	1/1/N:26,27,28,1,14,2,3,4,15,20,21,22,23,5,6,29,24,17,18,19,7,8,25,12,9,10,11,16,13,42,33,31,32,30,36,37,38,35,34,40,41,39/E:(10,11)(12,13)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2d6;s3;s4;s5d10;s6d9;;s7;w14;s15;;;;;;s20;s21;;s24;s17;s18;s19;s25;s8s13s24;s9s20s21;s16s22s23;s17s29;d13;d16;d17;d18;d19;s13s25;s10s18;s11s19;s12;s1;s2;s3;s4;s5;s6;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s33;/rC:4.1157,4.3888,0;-.0047,-2.9977,0;-.0046,-1.9976,0;4.984,4.8851,0;3.2504,5.8928,0;1.7305,-3.0027,0;3.249,4.8876,0;.8585,-3.5027,0;.8674,-1.4976,0;4.9854,5.8903,0;4.1187,6.3992,0;1.7394,-1.9976,0;1.6625,-5.0941,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;-.1977,-9.3578,0;6.7175,5.8827,0;4.9869,7.898,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0407,-5.0868,0;.3469,-6.0388,0;-.1001,-10.353,0;7.5857,6.3788,0;4.9883,8.898,0;.5178,-7.7804,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;.6154,-8.7757,0;2.6148,-4.7891,0;.0014,3.0126,0;-1.1084,-8.9448,0;6.7131,4.8827,0;5.8522,7.3967,0;1.3471,-6.0478,0;5.8536,6.3865,0;4.1201,7.3992,0;2.6069,-1.5002,0;4.115,3.8888,0;-.4384,-3.2464,0;-.4372,-1.747,0;5.4163,4.6338,0;2.817,6.1421,0;2.162,-3.2553,0;1.3004,4.2626,0;2.1664,2.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.2073,-4.6527,0;-.4169,-5.2885,0;-.1427,-6.1404,0;-.5977,-10.4019,0;.3975,-10.3042,0;-.0513,-10.8507,0;7.8338,5.9447,0;7.3376,6.8129,0;8.0198,6.6269,0;5.4883,8.8973,0;4.4883,8.8987,0;4.989,9.398,0;.0201,-7.8293,0;1.0154,-7.7316,0;1.0707,-8.9822,0;
Duplicates	CHEMBL106716
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106716.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106716.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106716.sdf