CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199934 (2542926)

Formula C₂₉H₃₉FN₂O₅

MW 514.64

InChIKey INRAZYRSDLNZHQ-WUSLAWIHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.31

logP 5.3176

PSA 104.73

MR 139.901

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.64996

PM7_Total_Energy_ev -6403.60217

PM7_Electronic_Energy_ev -67236.03546

PM7_Dipole_Debye 4.88252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 467.55

PM7_COSMO_Volue_cubic_ang 638.48

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 2.543280150753769

OPENEYE_Name [(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[(4-fluorophenyl)carbamoylamino]acetate

SMILES c1cc(ccc1NC(=O)NCC(=O)OC2CC(C(C(C34CCC(=O)C3C2(C(CC4)C)C)C)O)(C=C)C)F

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2ccc(cc2)F)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3

InChI 1/C29H39FN2O5/c1-6-27(4)15-22(37-23(34)16-31-26(36)32-20-9-7-19(30)8-10-20)28(5)17(2)11-13-29(18(3)25(27)35)14-12-21(33)24(28)29/h6-10,17-18,22,24-25,35H,1,11-16H2,2-5H3,(H2,31,32,36)/f/h31-32H

InChI_3D 1S/C29H39FN2O5/c1-6-27(4)15-22(37-23(34)16-31-26(36)32-20-9-7-19(30)8-10-20)28(5)17(2)11-13-29(18(3)25(27)35)14-12-21(33)24(28)29/h6-10,17-18,22,24-25,35H,1,11-16H2,2-5H3,(H2,31,32,36)/t17-,18+,22-,24+,25+,27-,28+,29+/m1/s1

AuxInfo 1/1/N:8,25,26,27,28,9,3,4,1,2,14,12,15,13,16,29,18,19,6,5,7,20,10,17,21,11,22,24,23,37,31,30,32,33,35,34,36/E:(7,8)(9,10)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;;;s7;s12;;s14;;s7;s14;;s16;s19;s9s16s21;s13s15s17s19;s17s18s20;s18;s19;s22;s24;s10;s5s11;s11s29;d7;d10;d11;s21;s10s20;s6;s1;s2;s3;s4;s8;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s35;/rC:2.3832,-8.0577,0;4.0141,-8.6496,0;2.0403,-9.0026,0;3.6712,-9.5945,0;3.3684,-7.886,0;2.6825,-9.7758,0;3.8746,.199,0;-2.3342,-.6034,0;-1.4239,-1.0174,0;2.1201,-3.7096,0;3.066,-6.1805,0;3.9908,1.2457,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;2.7636,-4.4751,0;3.7095,-6.946,0;3.4071,-5.2405,0;4.6138,-.4745,0;1.1355,-3.8842,0;2.0813,-6.3551,0;-1.2898,1.2523,0;2.4612,-2.7696,0;2.3414,-10.7158,0;2.062,-7.6745,0;4.5063,-8.5616,0;1.5477,-9.0884,0;3.9941,-9.9762,0;-2.741,-.8941,0;-2.3825,-.1057,0;-1.3756,-1.515,0;4.148,1.7203,0;4.4793,1.1389,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.0327,-1.8283,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;2.3809,-4.7968,0;3.1463,-4.1533,0;4.2018,-6.8587,0;3.8994,-5.1532,0;-1.4669,1.7199,0;

Duplicates CHEMBL5199934

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199934.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199934.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199934.sdf

Formula	C₂₉H₃₉FN₂O₅
MW	514.64
InChIKey	INRAZYRSDLNZHQ-WUSLAWIHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.31
logP	5.3176
PSA	104.73
MR	139.901
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.64996
PM7_Total_Energy_ev	-6403.60217
PM7_Electronic_Energy_ev	-67236.03546
PM7_Dipole_Debye	4.88252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	467.55
PM7_COSMO_Volue_cubic_ang	638.48
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	2.543280150753769
OPENEYE_Name	[(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[(4-fluorophenyl)carbamoylamino]acetate
SMILES	c1cc(ccc1NC(=O)NCC(=O)OC2CC(C(C(C34CCC(=O)C3C2(C(CC4)C)C)C)O)(C=C)C)F
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2ccc(cc2)F)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI	1/C29H39FN2O5/c1-6-27(4)15-22(37-23(34)16-31-26(36)32-20-9-7-19(30)8-10-20)28(5)17(2)11-13-29(18(3)25(27)35)14-12-21(33)24(28)29/h6-10,17-18,22,24-25,35H,1,11-16H2,2-5H3,(H2,31,32,36)/f/h31-32H
InChI_3D	1S/C29H39FN2O5/c1-6-27(4)15-22(37-23(34)16-31-26(36)32-20-9-7-19(30)8-10-20)28(5)17(2)11-13-29(18(3)25(27)35)14-12-21(33)24(28)29/h6-10,17-18,22,24-25,35H,1,11-16H2,2-5H3,(H2,31,32,36)/t17-,18+,22-,24+,25+,27-,28+,29+/m1/s1
AuxInfo	1/1/N:8,25,26,27,28,9,3,4,1,2,14,12,15,13,16,29,18,19,6,5,7,20,10,17,21,11,22,24,23,37,31,30,32,33,35,34,36/E:(7,8)(9,10)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;;;s7;s12;;s14;;s7;s14;;s16;s19;s9s16s21;s13s15s17s19;s17s18s20;s18;s19;s22;s24;s10;s5s11;s11s29;d7;d10;d11;s21;s10s20;s6;s1;s2;s3;s4;s8;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s35;/rC:2.3832,-8.0577,0;4.0141,-8.6496,0;2.0403,-9.0026,0;3.6712,-9.5945,0;3.3684,-7.886,0;2.6825,-9.7758,0;3.8746,.199,0;-2.3342,-.6034,0;-1.4239,-1.0174,0;2.1201,-3.7096,0;3.066,-6.1805,0;3.9908,1.2457,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;2.7636,-4.4751,0;3.7095,-6.946,0;3.4071,-5.2405,0;4.6138,-.4745,0;1.1355,-3.8842,0;2.0813,-6.3551,0;-1.2898,1.2523,0;2.4612,-2.7696,0;2.3414,-10.7158,0;2.062,-7.6745,0;4.5063,-8.5616,0;1.5477,-9.0884,0;3.9941,-9.9762,0;-2.741,-.8941,0;-2.3825,-.1057,0;-1.3756,-1.515,0;4.148,1.7203,0;4.4793,1.1389,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.0327,-1.8283,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;2.3809,-4.7968,0;3.1463,-4.1533,0;4.2018,-6.8587,0;3.8994,-5.1532,0;-1.4669,1.7199,0;
Duplicates	CHEMBL5199934
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199934.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199934.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199934.sdf