CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196793 (2539622)

Formula C₃₀H₄₂N₂O₅

MW 510.67

InChIKey WWUBXOLYSLPJRH-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 82

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 4.47

logP 5.4869

PSA 104.73

MR 144.909

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.28843

PM7_Total_Energy_ev -6101.57787

PM7_Electronic_Energy_ev -66997.82929

PM7_Dipole_Debye 3.90918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev 0.097

PM7_COSMO_Area_square_ang 478.36

PM7_COSMO_Volue_cubic_ang 649.79

PM7_Electron_Affinity_ev -0.097

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -4.385

PM7_Electronigativity_ev 4.385

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 2.1450496430165105

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-(m-tolylcarbamoylamino)acetate

SMILES c1cc(cc(c1)NC(=O)NCC(=O)OC2CC(C(C(C34CCC(=O)C3C2(C(CC4)C)C)C)O)(C=C)C)C

Canonical_SMILES C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2cccc(c2)C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3

InChI 1/C30H42N2O5/c1-7-28(5)16-23(37-24(34)17-31-27(36)32-21-10-8-9-18(2)15-21)29(6)19(3)11-13-30(20(4)26(28)35)14-12-22(33)25(29)30/h7-10,15,19-20,23,25-26,35H,1,11-14,16-17H2,2-6H3,(H2,31,32,36)/f/h31-32H

InChI_3D 1S/C30H42N2O5/c1-7-28(5)16-23(37-24(34)17-31-27(36)32-21-10-8-9-18(2)15-21)29(6)19(3)11-13-30(20(4)26(28)35)14-12-22(33)25(29)30/h7-10,15,19-20,23,25-26,35H,1,11-14,16-17H2,2-6H3,(H2,31,32,36)/t19-,20+,23-,25+,26+,28-,29+,30+/m1/s1

AuxInfo 1/1/N:8,25,26,27,28,29,9,1,2,3,14,12,15,13,4,16,30,5,18,19,6,7,20,10,17,21,11,22,24,23,32,31,33,34,36,35,37/F:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d8;;;s7;s12;;s14;;s7;s14;;s16;s19;s9s16s21;s13s15s17s19;s17s18s20;s5;s18;s19;s22;s24;s10;s6s11;s11s30;d7;d10;d11;s21;s10s20;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;s29;s30;s30;s31;s32;s36;/rC:.4086,-8.4213,0;1.0544,-9.1849,0;.7515,-7.4764,0;2.3825,-8.0683,0;2.0396,-9.0132,0;1.7402,-7.2951,0;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;2.682,-9.7796,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;2.7636,-4.4751,0;2.0813,-6.3551,0;3.4071,-5.2405,0;4.6138,-.4745,0;1.1355,-3.8842,0;3.7095,-6.946,0;-1.2898,1.2523,0;2.4612,-2.7696,0;-.0836,-8.5093,0;.8838,-9.6549,0;.4287,-7.0947,0;2.875,-7.9825,0;-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;3.0651,-9.4584,0;2.2988,-10.1008,0;3.0032,-10.1628,0;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;1.7596,-5.9724,0;3.8994,-5.1532,0;-1.4669,1.7199,0;

Duplicates CHEMBL5196793

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196793.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196793.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196793.sdf

Formula	C₃₀H₄₂N₂O₅
MW	510.67
InChIKey	WWUBXOLYSLPJRH-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	82
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	4.47
logP	5.4869
PSA	104.73
MR	144.909
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.28843
PM7_Total_Energy_ev	-6101.57787
PM7_Electronic_Energy_ev	-66997.82929
PM7_Dipole_Debye	3.90918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	0.097
PM7_COSMO_Area_square_ang	478.36
PM7_COSMO_Volue_cubic_ang	649.79
PM7_Electron_Affinity_ev	-0.097
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-4.385
PM7_Electronigativity_ev	4.385
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	2.1450496430165105
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-(m-tolylcarbamoylamino)acetate
SMILES	c1cc(cc(c1)NC(=O)NCC(=O)OC2CC(C(C(C34CCC(=O)C3C2(C(CC4)C)C)C)O)(C=C)C)C
Canonical_SMILES	C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2cccc(c2)C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI	1/C30H42N2O5/c1-7-28(5)16-23(37-24(34)17-31-27(36)32-21-10-8-9-18(2)15-21)29(6)19(3)11-13-30(20(4)26(28)35)14-12-22(33)25(29)30/h7-10,15,19-20,23,25-26,35H,1,11-14,16-17H2,2-6H3,(H2,31,32,36)/f/h31-32H
InChI_3D	1S/C30H42N2O5/c1-7-28(5)16-23(37-24(34)17-31-27(36)32-21-10-8-9-18(2)15-21)29(6)19(3)11-13-30(20(4)26(28)35)14-12-22(33)25(29)30/h7-10,15,19-20,23,25-26,35H,1,11-14,16-17H2,2-6H3,(H2,31,32,36)/t19-,20+,23-,25+,26+,28-,29+,30+/m1/s1
AuxInfo	1/1/N:8,25,26,27,28,29,9,1,2,3,14,12,15,13,4,16,30,5,18,19,6,7,20,10,17,21,11,22,24,23,32,31,33,34,36,35,37/F:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d8;;;s7;s12;;s14;;s7;s14;;s16;s19;s9s16s21;s13s15s17s19;s17s18s20;s5;s18;s19;s22;s24;s10;s6s11;s11s30;d7;d10;d11;s21;s10s20;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;s29;s30;s30;s31;s32;s36;/rC:.4086,-8.4213,0;1.0544,-9.1849,0;.7515,-7.4764,0;2.3825,-8.0683,0;2.0396,-9.0132,0;1.7402,-7.2951,0;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;2.682,-9.7796,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;2.7636,-4.4751,0;2.0813,-6.3551,0;3.4071,-5.2405,0;4.6138,-.4745,0;1.1355,-3.8842,0;3.7095,-6.946,0;-1.2898,1.2523,0;2.4612,-2.7696,0;-.0836,-8.5093,0;.8838,-9.6549,0;.4287,-7.0947,0;2.875,-7.9825,0;-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;3.0651,-9.4584,0;2.2988,-10.1008,0;3.0032,-10.1628,0;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;1.7596,-5.9724,0;3.8994,-5.1532,0;-1.4669,1.7199,0;
Duplicates	CHEMBL5196793
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196793.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196793.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196793.sdf