CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104806 (5002)

Formula C₄₄H₇₁NO₇

MW 726.05

InChIKey UGRCGIPAEBEBEX-PQQHDCCSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 127

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.65

logP 9.989

PSA 130

MR 208.328

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.81657

PM7_Total_Energy_ev -8620.66345

PM7_Electronic_Energy_ev -110592.92441

PM7_Dipole_Debye 5.918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev 0.72

PM7_COSMO_Area_square_ang 693.98

PM7_COSMO_Volue_cubic_ang 959.51

PM7_Electron_Affinity_ev -0.72

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 9.807

PM7_Global_Hardness_ev 4.9035

PM7_Global_Softness_ev 0.20393596410727033

PM7_Chemical_Potential_ev -4.1835

PM7_Electronigativity_ev 4.1835

PM7_Back_Donation_Energy_ev -1.225875

PM7_Electrophilicity_ev 1.7846102018966046

OPENEYE_Name 5-[[(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-(4-carboxy-3,3-dimethyl-butanoyl)oxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicen-4~{a}-yl]methylamino]-3,3-dimethyl-5-oxo-pentanoic acid

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)CC(C)(C)CC(=O)O)C)C)C)CNC(=O)CC(C)(C)CC(=O)O)(C)C

Canonical_SMILES O=C(CC(CC(=O)O)(C)C)NC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)OC(=O)CC(CC(=O)O)(C)C)[C@@H]2CC(CC1)(C)C)C

InChI 1/C44H71NO7/c1-37(2)18-20-44(27-45-33(46)23-38(3,4)24-34(47)48)21-19-42(10)28(29(44)22-37)12-13-31-41(9)16-15-32(40(7,8)30(41)14-17-43(31,42)11)52-36(51)26-39(5,6)25-35(49)50/h12,29-32H,13-27H2,1-11H3,(H,45,46)(H,47,48)(H,49,50)/f/h45,47,49H

InChI_3D 1S/C44H71NO7/c1-37(2)18-20-44(27-45-33(46)23-38(3,4)24-34(47)48)21-19-42(10)28(29(44)22-37)12-13-31-41(9)16-15-32(40(7,8)30(41)14-17-43(31,42)11)52-36(51)26-39(5,6)25-35(49)50/h12,29-32H,13-27H2,1-11H3,(H,45,46)(H,47,48)(H,49,50)/t29-,30-,31+,32-,41-,42+,43+,44+/m0/s1

AuxInfo 1/1/N:30,31,34,35,36,37,32,33,28,27,29,1,7,8,9,12,11,15,10,14,13,16,38,39,40,41,42,2,17,19,18,20,3,4,5,6,25,43,44,26,23,21,24,22,45,46,47,50,48,51,49,52/E:(1,2)(3,4)(5,6)(7,8)(47,48)(49,50)/F:30,31,34,35,36,37,32,33,28,27,29,1,7,8,9,12,11,15,10,14,13,16,38,39,40,41,42,2,17,19,18,20,3,4,5,6,25,43,44,26,23,21,24,22,45,46,50,47,51,48,49,52/E:(1,2)(3,4)(5,6)(7,8)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;;;;s8;s9;s10;;s14;;s2s16;s7;s8;s9;s2s10;s13s14s17;s12s18s19;s11s18s21;s15s16;s19s20;s21;s23;s24;s25;s25;s26;s26;;;;;s3;s4;s5;s6;s22;s34s35s38s39;s36s37s40s41;s3s42;d3;d4;d5;d6;s4;s5;s6s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s45;s50;s51;/rC:2.6401,2.5522,0;2.6493,1.5422,0;.9155,-3.2479,0;2.9225,-5.2409,0;11.1099,7.1576,0;8.5605,5.9328,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;.8855,-.5114,0;;.8832,1.536,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;7.0072,3.0915,0;3.524,2.0396,0;5.276,2.0777,0;4.4149,-.1966,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;-.0775,-5.2514,0;.926,-6.2479,0;9.5539,8.7635,0;8.2792,8.1511,0;.919,-4.2479,0;1.9225,-5.2444,0;10.1664,7.4887,0;8.8916,6.8763,0;1.7763,-1.7449,0;.9225,-5.2479,0;9.2228,7.8199,0;1.7798,-2.7449,0;.0478,-2.7509,0;3.4195,-4.3731,0;11.8685,7.8092,0;9.212,5.1742,0;3.4255,-6.1052,0;11.2949,6.1748,0;7.5777,5.7478,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;-.0792,-4.7514,0;-.0757,-5.7514,0;-.5775,-5.2531,0;.426,-6.2496,0;1.426,-6.2461,0;.9277,-6.7479,0;10.0257,8.5979,0;9.0822,8.9291,0;9.7195,9.2353,0;8.4448,8.6228,0;8.1136,7.6793,0;7.8074,8.3166,0;.419,-4.2496,0;1.419,-4.2462,0;1.9208,-4.7444,0;1.9242,-5.7444,0;10.3319,7.9605,0;10.0008,7.017,0;9.3634,6.7107,0;8.4198,7.0419,0;1.2763,-1.7466,0;2.2763,-1.7431,0;2.2137,-2.9934,0;3.9255,-6.1034,0;11.7667,6.0093,0;

Duplicates CHEMBL104806

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104806.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104806.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104806.sdf

Formula	C₄₄H₇₁NO₇
MW	726.05
InChIKey	UGRCGIPAEBEBEX-PQQHDCCSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	127
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.65
logP	9.989
PSA	130
MR	208.328
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.81657
PM7_Total_Energy_ev	-8620.66345
PM7_Electronic_Energy_ev	-110592.92441
PM7_Dipole_Debye	5.918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	0.72
PM7_COSMO_Area_square_ang	693.98
PM7_COSMO_Volue_cubic_ang	959.51
PM7_Electron_Affinity_ev	-0.72
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	9.807
PM7_Global_Hardness_ev	4.9035
PM7_Global_Softness_ev	0.20393596410727033
PM7_Chemical_Potential_ev	-4.1835
PM7_Electronigativity_ev	4.1835
PM7_Back_Donation_Energy_ev	-1.225875
PM7_Electrophilicity_ev	1.7846102018966046
OPENEYE_Name	5-[[(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-(4-carboxy-3,3-dimethyl-butanoyl)oxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicen-4~{a}-yl]methylamino]-3,3-dimethyl-5-oxo-pentanoic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC(=O)CC(C)(C)CC(=O)O)C)C)C)CNC(=O)CC(C)(C)CC(=O)O)(C)C
Canonical_SMILES	O=C(CC(CC(=O)O)(C)C)NC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)OC(=O)CC(CC(=O)O)(C)C)[C@@H]2CC(CC1)(C)C)C
InChI	1/C44H71NO7/c1-37(2)18-20-44(27-45-33(46)23-38(3,4)24-34(47)48)21-19-42(10)28(29(44)22-37)12-13-31-41(9)16-15-32(40(7,8)30(41)14-17-43(31,42)11)52-36(51)26-39(5,6)25-35(49)50/h12,29-32H,13-27H2,1-11H3,(H,45,46)(H,47,48)(H,49,50)/f/h45,47,49H
InChI_3D	1S/C44H71NO7/c1-37(2)18-20-44(27-45-33(46)23-38(3,4)24-34(47)48)21-19-42(10)28(29(44)22-37)12-13-31-41(9)16-15-32(40(7,8)30(41)14-17-43(31,42)11)52-36(51)26-39(5,6)25-35(49)50/h12,29-32H,13-27H2,1-11H3,(H,45,46)(H,47,48)(H,49,50)/t29-,30-,31+,32-,41-,42+,43+,44+/m0/s1
AuxInfo	1/1/N:30,31,34,35,36,37,32,33,28,27,29,1,7,8,9,12,11,15,10,14,13,16,38,39,40,41,42,2,17,19,18,20,3,4,5,6,25,43,44,26,23,21,24,22,45,46,47,50,48,51,49,52/E:(1,2)(3,4)(5,6)(7,8)(47,48)(49,50)/F:30,31,34,35,36,37,32,33,28,27,29,1,7,8,9,12,11,15,10,14,13,16,38,39,40,41,42,2,17,19,18,20,3,4,5,6,25,43,44,26,23,21,24,22,45,46,50,47,51,48,49,52/E:(1,2)(3,4)(5,6)(7,8)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;;;;s8;s9;s10;;s14;;s2s16;s7;s8;s9;s2s10;s13s14s17;s12s18s19;s11s18s21;s15s16;s19s20;s21;s23;s24;s25;s25;s26;s26;;;;;s3;s4;s5;s6;s22;s34s35s38s39;s36s37s40s41;s3s42;d3;d4;d5;d6;s4;s5;s6s20;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s45;s50;s51;/rC:2.6401,2.5522,0;2.6493,1.5422,0;.9155,-3.2479,0;2.9225,-5.2409,0;11.1099,7.1576,0;8.5605,5.9328,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;3.5418,.0098,0;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;.8855,-.5114,0;;.8832,1.536,0;1.7692,1.0293,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;7.0072,3.0915,0;3.524,2.0396,0;5.276,2.0777,0;4.4149,-.1966,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;-.0775,-5.2514,0;.926,-6.2479,0;9.5539,8.7635,0;8.2792,8.1511,0;.919,-4.2479,0;1.9225,-5.2444,0;10.1664,7.4887,0;8.8916,6.8763,0;1.7763,-1.7449,0;.9225,-5.2479,0;9.2228,7.8199,0;1.7798,-2.7449,0;.0478,-2.7509,0;3.4195,-4.3731,0;11.8685,7.8092,0;9.212,5.1742,0;3.4255,-6.1052,0;11.2949,6.1748,0;7.5777,5.7478,0;2.2046,2.7978,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;2.2028,.7804,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;3.024,2.0357,0;3.5201,2.5396,0;4.024,2.0434,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-.1286,2.8401,0;-.7697,3.1384,0;-1.068,2.4973,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;-.0792,-4.7514,0;-.0757,-5.7514,0;-.5775,-5.2531,0;.426,-6.2496,0;1.426,-6.2461,0;.9277,-6.7479,0;10.0257,8.5979,0;9.0822,8.9291,0;9.7195,9.2353,0;8.4448,8.6228,0;8.1136,7.6793,0;7.8074,8.3166,0;.419,-4.2496,0;1.419,-4.2462,0;1.9208,-4.7444,0;1.9242,-5.7444,0;10.3319,7.9605,0;10.0008,7.017,0;9.3634,6.7107,0;8.4198,7.0419,0;1.2763,-1.7466,0;2.2763,-1.7431,0;2.2137,-2.9934,0;3.9255,-6.1034,0;11.7667,6.0093,0;
Duplicates	CHEMBL104806
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104806.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104806.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104806.sdf