CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193788 (2536333)

Formula C₃₃H₄₂N₂O₅

MW 546.71

InChIKey LAXUWLRDEZUAPL-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 86

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 2

XLogP3 0

XLogP 5.23

logP 6.3317

PSA 104.73

MR 157.449

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.41867

PM7_Total_Energy_ev -6469.46282

PM7_Electronic_Energy_ev -72823.18373

PM7_Dipole_Debye 3.68028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 500.38

PM7_COSMO_Volue_cubic_ang 687.45

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 2.815497851381727

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-(1-naphthylcarbamoylamino)acetate

SMILES c1ccc2c(c1)cccc2NC(=O)NCC(=O)OC3CC(C(C(C45CCC(=O)C4C3(C(CC5)C)C)C)O)(C=C)C

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2cccc3c2cccc3)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3

InChI 1/C33H42N2O5/c1-6-31(4)18-26(32(5)20(2)14-16-33(21(3)29(31)38)17-15-25(36)28(32)33)40-27(37)19-34-30(39)35-24-13-9-11-22-10-7-8-12-23(22)24/h6-13,20-21,26,28-29,38H,1,14-19H2,2-5H3,(H2,34,35,39)/f/h34-35H

InChI_3D 1S/C33H42N2O5/c1-6-31(4)18-26(32(5)20(2)14-16-33(21(3)29(31)38)17-15-25(36)28(32)33)40-27(37)19-34-30(39)35-24-13-9-11-22-10-7-8-12-23(22)24/h6-13,20-21,26,28-29,38H,1,14-19H2,2-5H3,(H2,34,35,39)/t20-,21+,26-,28+,29+,31-,32+,33+/m1/s1

AuxInfo 1/1/N:12,29,30,31,32,13,1,2,3,4,6,5,7,18,16,19,17,20,33,22,23,8,9,10,11,24,14,21,25,15,26,28,27,35,34,36,37,39,38,40/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;d12;;;s11;s16;;s18;;s11;s18;;s20;s23;s13s20s25;s17s19s21s23;s21s22s24;s22;s23;s26;s28;s14;s10s15;s15s33;d11;d14;d15;s25;s14s24;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s35;s39;/rC:5.3037,-10.1899,0;5.6443,-9.2436,0;2.035,-9.0111,0;4.3186,-10.3644,0;4.9996,-8.4719,0;2.6848,-9.7776,0;2.3768,-8.0653,0;3.6693,-9.6016,0;4.011,-8.6558,0;3.3684,-7.886,0;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;5.626,-10.5722,0;6.1366,-9.1564,0;1.5429,-9.0998,0;4.1494,-10.8349,0;5.1689,-8.0014,0;2.5156,-10.2481,0;2.0541,-7.6833,0;-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 CHEMBL5193788

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193788.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193788.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193788.sdf

Formula	C₃₃H₄₂N₂O₅
MW	546.71
InChIKey	LAXUWLRDEZUAPL-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	86
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	2
XLogP3	0
XLogP	5.23
logP	6.3317
PSA	104.73
MR	157.449
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.41867
PM7_Total_Energy_ev	-6469.46282
PM7_Electronic_Energy_ev	-72823.18373
PM7_Dipole_Debye	3.68028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	500.38
PM7_COSMO_Volue_cubic_ang	687.45
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	2.815497851381727
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-(1-naphthylcarbamoylamino)acetate
SMILES	c1ccc2c(c1)cccc2NC(=O)NCC(=O)OC3CC(C(C(C45CCC(=O)C4C3(C(CC5)C)C)C)O)(C=C)C
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2cccc3c2cccc3)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI	1/C33H42N2O5/c1-6-31(4)18-26(32(5)20(2)14-16-33(21(3)29(31)38)17-15-25(36)28(32)33)40-27(37)19-34-30(39)35-24-13-9-11-22-10-7-8-12-23(22)24/h6-13,20-21,26,28-29,38H,1,14-19H2,2-5H3,(H2,34,35,39)/f/h34-35H
InChI_3D	1S/C33H42N2O5/c1-6-31(4)18-26(32(5)20(2)14-16-33(21(3)29(31)38)17-15-25(36)28(32)33)40-27(37)19-34-30(39)35-24-13-9-11-22-10-7-8-12-23(22)24/h6-13,20-21,26,28-29,38H,1,14-19H2,2-5H3,(H2,34,35,39)/t20-,21+,26-,28+,29+,31-,32+,33+/m1/s1
AuxInfo	1/1/N:12,29,30,31,32,13,1,2,3,4,6,5,7,18,16,19,17,20,33,22,23,8,9,10,11,24,14,21,25,15,26,28,27,35,34,36,37,39,38,40/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;d12;;;s11;s16;;s18;;s11;s18;;s20;s23;s13s20s25;s17s19s21s23;s21s22s24;s22;s23;s26;s28;s14;s10s15;s15s33;d11;d14;d15;s25;s14s24;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s35;s39;/rC:5.3037,-10.1899,0;5.6443,-9.2436,0;2.035,-9.0111,0;4.3186,-10.3644,0;4.9996,-8.4719,0;2.6848,-9.7776,0;2.3768,-8.0653,0;3.6693,-9.6016,0;4.011,-8.6558,0;3.3684,-7.886,0;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;5.626,-10.5722,0;6.1366,-9.1564,0;1.5429,-9.0998,0;4.1494,-10.8349,0;5.1689,-8.0014,0;2.5156,-10.2481,0;2.0541,-7.6833,0;-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	CHEMBL5193788
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193788.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193788.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193788.sdf