CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191360 (2533673)

Formula C₄₃H₆₅NO₁₂

MW 787.99

InChIKey HNKMCKNZLZWUMA-YRRBDAORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 56

Number_Rings 3

Number_Bonds 123

Rotat_Bonds 35

Unbranched_Chain 13

Chiral_Centers 6

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.15

logP 6.0847

PSA 212.31

MR 214.57

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -539.38099

PM7_Total_Energy_ev -9889.43972

PM7_Electronic_Energy_ev -137082.76169

PM7_Dipole_Debye 7.22501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.063

PM7_COSMO_Area_square_ang 622.92

PM7_COSMO_Volue_cubic_ang 1050.88

PM7_Electron_Affinity_ev 0.063

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -4.4185

PM7_Electronigativity_ev 4.4185

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 2.2412056308116175

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[(~{Z})-12-[2-[(~{Z},10~{S})-11-[2-(3,4-dihydroxyphenyl)ethylamino]-10-methoxy-11-oxo-undec-6-enoyl]cyclopenten-1-yl]dodec-9-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1CCNC(=O)C(CCC=CCCCCC(=O)C2=C(CCC2)CCC=CCCCCCCCCOC3C(C(C(C(O3)C(=O)O)O)O)O)OC)O)O

Canonical_SMILES CO[C@H](C(=O)NCCc1ccc(c(c1)O)O)CC/C=CCCCCC(=O)C1=C(CCC1)CC/C=CCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C43H65NO12/c1-54-36(41(51)44-27-26-30-24-25-34(46)35(47)29-30)23-16-12-8-7-11-15-22-33(45)32-21-18-20-31(32)19-14-10-6-4-2-3-5-9-13-17-28-55-43-39(50)37(48)38(49)40(56-43)42(52)53/h6,8,10,12,24-25,29,36-40,43,46-50H,2-5,7,9,11,13-23,26-28H2,1H3,(H,44,51)(H,52,53)/f/h44,52H

InChI_3D 1S/C43H65NO12/c1-54-36(41(51)44-27-26-30-24-25-34(46)35(47)29-30)23-16-12-8-7-11-15-22-33(45)32-21-18-20-31(32)19-14-10-6-4-2-3-5-9-13-17-28-55-43-39(50)37(48)38(49)40(56-43)42(52)53/h6,8,10,12,24-25,29,36-40,43,46-50H,2-5,7,9,11,13-23,26-28H2,1H3,(H,44,51)(H,52,53)/b10-6-,12-8-/t36-,37-,38-,39+,40-,43+/m0/s1

AuxInfo 1/1/N:24,33,36,28,37,10,29,11,38,9,32,12,39,27,35,30,40,18,26,17,16,31,34,1,2,25,41,42,3,4,8,7,13,5,6,43,21,20,22,19,15,14,23,44,45,49,50,53,52,54,47,46,51,56,55,48/E:(52,53)/F:24,33,36,28,37,10,29,11,38,9,32,12,39,27,35,30,40,18,26,17,16,31,34,1,2,25,41,42,3,4,8,7,13,5,6,43,21,20,22,19,15,14,23,44,45,49,50,53,52,54,47,51,46,56,55,48/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;w9;;w11;s7;;;s7;s8;s16s17;s14;s19;s20;s21;s22;;s4;s8;s9s26;s10;s11;s12;s13;s29;s28;s30;s31s32;s33;s36;s37;s38;s39;s25;s40;s15s34;s15s41;d13;d14;d15;s19s23;s5;s6;s14;s20;s21;s22;s23s42;s24s43;s1;s2;s3;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s49;s50;s51;s52;s53;s54;/rC:5.3107,.2867,0;5.1635,-.7024,0;7.0277,.0362,0;6.2388,.6592,0;5.9524,-1.3254,0;6.8885,-.9592,0;7.3106,14.1444,0;6.3473,13.8709,0;5.3101,11.0559,0;4.3246,10.8861,0;7.3819,8.5771,0;8.1676,7.9585,0;8.0963,13.5258,0;-1.2132,2.441,0;7.596,3.9995,0;7.3504,15.1453,0;5.7924,14.7029,0;6.4076,15.4916,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;9.7184,4.7035,0;6.3817,1.6489,0;6.0015,12.9326,0;5.6558,11.9942,0;3.9789,9.9478,0;7.5247,9.5668,0;8.0247,6.9687,0;7.9534,12.5361,0;7.6676,10.5566,0;3.6332,9.0094,0;7.8818,5.979,0;7.8105,11.5463,0;3.2875,8.0711,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;6.5245,2.6387,0;1.5589,3.3794,0;7.7389,4.9893,0;6.6674,3.6284,0;9.0249,13.8969,0;-.5734,3.2096,0;8.3817,3.3809,0;0,2.0104,0;5.8051,-2.3145,0;7.6733,-1.579,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;8.7286,4.8464,0;4.9183,.5966,0;4.6987,-.8867,0;7.4917,.2225,0;5.63,10.6716,0;4.0048,11.2704,0;6.9176,8.3915,0;8.6318,8.1441,0;7.4732,15.63,0;7.8453,15.0736,0;5.4084,14.3827,0;5.4332,15.0506,0;5.9837,15.7567,0;6.6275,15.9406,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;9.6469,4.2086,0;9.7898,5.1984,0;10.2132,4.6321,0;6.8765,1.5775,0;5.8868,1.7204,0;6.4707,12.7597,0;5.5324,13.1054,0;5.1867,12.1671,0;6.125,11.8214,0;4.4481,9.7749,0;3.5098,10.1206,0;8.0196,9.4954,0;7.0299,9.6383,0;7.5298,7.0402,0;8.5195,6.8973,0;7.4585,12.6075,0;8.4483,12.4646,0;8.1625,10.4851,0;7.1728,10.628,0;4.1024,8.8366,0;3.164,9.1823,0;7.3869,6.0505,0;8.3767,5.9076,0;7.3156,11.6178,0;8.3054,11.4749,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;7.0194,2.5672,0;6.0297,2.7101,0;2.0281,3.2065,0;1.0898,3.5522,0;7.244,5.0607,0;6.2746,3.9377,0;5.34,-2.498,0;7.6011,-2.0738,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates CHEMBL5191360

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191360.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191360.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191360.sdf

Formula	C₄₃H₆₅NO₁₂
MW	787.99
InChIKey	HNKMCKNZLZWUMA-YRRBDAORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	56
Number_Rings	3
Number_Bonds	123
Rotat_Bonds	35
Unbranched_Chain	13
Chiral_Centers	6
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.15
logP	6.0847
PSA	212.31
MR	214.57
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-539.38099
PM7_Total_Energy_ev	-9889.43972
PM7_Electronic_Energy_ev	-137082.76169
PM7_Dipole_Debye	7.22501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.063
PM7_COSMO_Area_square_ang	622.92
PM7_COSMO_Volue_cubic_ang	1050.88
PM7_Electron_Affinity_ev	0.063
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-4.4185
PM7_Electronigativity_ev	4.4185
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	2.2412056308116175
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[(~{Z})-12-[2-[(~{Z},10~{S})-11-[2-(3,4-dihydroxyphenyl)ethylamino]-10-methoxy-11-oxo-undec-6-enoyl]cyclopenten-1-yl]dodec-9-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1CCNC(=O)C(CCC=CCCCCC(=O)C2=C(CCC2)CCC=CCCCCCCCCOC3C(C(C(C(O3)C(=O)O)O)O)O)OC)O)O
Canonical_SMILES	CO[C@H](C(=O)NCCc1ccc(c(c1)O)O)CC/C=CCCCCC(=O)C1=C(CCC1)CC/C=CCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C43H65NO12/c1-54-36(41(51)44-27-26-30-24-25-34(46)35(47)29-30)23-16-12-8-7-11-15-22-33(45)32-21-18-20-31(32)19-14-10-6-4-2-3-5-9-13-17-28-55-43-39(50)37(48)38(49)40(56-43)42(52)53/h6,8,10,12,24-25,29,36-40,43,46-50H,2-5,7,9,11,13-23,26-28H2,1H3,(H,44,51)(H,52,53)/f/h44,52H
InChI_3D	1S/C43H65NO12/c1-54-36(41(51)44-27-26-30-24-25-34(46)35(47)29-30)23-16-12-8-7-11-15-22-33(45)32-21-18-20-31(32)19-14-10-6-4-2-3-5-9-13-17-28-55-43-39(50)37(48)38(49)40(56-43)42(52)53/h6,8,10,12,24-25,29,36-40,43,46-50H,2-5,7,9,11,13-23,26-28H2,1H3,(H,44,51)(H,52,53)/b10-6-,12-8-/t36-,37-,38-,39+,40-,43+/m0/s1
AuxInfo	1/1/N:24,33,36,28,37,10,29,11,38,9,32,12,39,27,35,30,40,18,26,17,16,31,34,1,2,25,41,42,3,4,8,7,13,5,6,43,21,20,22,19,15,14,23,44,45,49,50,53,52,54,47,46,51,56,55,48/E:(52,53)/F:24,33,36,28,37,10,29,11,38,9,32,12,39,27,35,30,40,18,26,17,16,31,34,1,2,25,41,42,3,4,8,7,13,5,6,43,21,20,22,19,15,14,23,44,45,49,50,53,52,54,47,51,46,56,55,48/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;w9;;w11;s7;;;s7;s8;s16s17;s14;s19;s20;s21;s22;;s4;s8;s9s26;s10;s11;s12;s13;s29;s28;s30;s31s32;s33;s36;s37;s38;s39;s25;s40;s15s34;s15s41;d13;d14;d15;s19s23;s5;s6;s14;s20;s21;s22;s23s42;s24s43;s1;s2;s3;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s49;s50;s51;s52;s53;s54;/rC:5.3107,.2867,0;5.1635,-.7024,0;7.0277,.0362,0;6.2388,.6592,0;5.9524,-1.3254,0;6.8885,-.9592,0;7.3106,14.1444,0;6.3473,13.8709,0;5.3101,11.0559,0;4.3246,10.8861,0;7.3819,8.5771,0;8.1676,7.9585,0;8.0963,13.5258,0;-1.2132,2.441,0;7.596,3.9995,0;7.3504,15.1453,0;5.7924,14.7029,0;6.4076,15.4916,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;9.7184,4.7035,0;6.3817,1.6489,0;6.0015,12.9326,0;5.6558,11.9942,0;3.9789,9.9478,0;7.5247,9.5668,0;8.0247,6.9687,0;7.9534,12.5361,0;7.6676,10.5566,0;3.6332,9.0094,0;7.8818,5.979,0;7.8105,11.5463,0;3.2875,8.0711,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;6.5245,2.6387,0;1.5589,3.3794,0;7.7389,4.9893,0;6.6674,3.6284,0;9.0249,13.8969,0;-.5734,3.2096,0;8.3817,3.3809,0;0,2.0104,0;5.8051,-2.3145,0;7.6733,-1.579,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;8.7286,4.8464,0;4.9183,.5966,0;4.6987,-.8867,0;7.4917,.2225,0;5.63,10.6716,0;4.0048,11.2704,0;6.9176,8.3915,0;8.6318,8.1441,0;7.4732,15.63,0;7.8453,15.0736,0;5.4084,14.3827,0;5.4332,15.0506,0;5.9837,15.7567,0;6.6275,15.9406,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;9.6469,4.2086,0;9.7898,5.1984,0;10.2132,4.6321,0;6.8765,1.5775,0;5.8868,1.7204,0;6.4707,12.7597,0;5.5324,13.1054,0;5.1867,12.1671,0;6.125,11.8214,0;4.4481,9.7749,0;3.5098,10.1206,0;8.0196,9.4954,0;7.0299,9.6383,0;7.5298,7.0402,0;8.5195,6.8973,0;7.4585,12.6075,0;8.4483,12.4646,0;8.1625,10.4851,0;7.1728,10.628,0;4.1024,8.8366,0;3.164,9.1823,0;7.3869,6.0505,0;8.3767,5.9076,0;7.3156,11.6178,0;8.3054,11.4749,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;7.0194,2.5672,0;6.0297,2.7101,0;2.0281,3.2065,0;1.0898,3.5522,0;7.244,5.0607,0;6.2746,3.9377,0;5.34,-2.498,0;7.6011,-2.0738,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	CHEMBL5191360
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191360.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191360.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191360.sdf