CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185657_s0_t1 (2527457)

Formula C₃₉H₆₂O₇

MW 642.91

InChIKey IMWIPFWQEQLRQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 111

Rotat_Bonds 20

Unbranched_Chain 11

Chiral_Centers 9

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.44

logP 7.5201

PSA 110.13

MR 184.795

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.42514

PM7_Total_Energy_ev -7693.78334

PM7_Electronic_Energy_ev -96706.80789

PM7_Dipole_Debye 5.5318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev 0.301

PM7_COSMO_Area_square_ang 615.17

PM7_COSMO_Volue_cubic_ang 861.61

PM7_Electron_Affinity_ev -0.301

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 9.681

PM7_Global_Hardness_ev 4.8405

PM7_Global_Softness_ev 0.20659022828220225

PM7_Chemical_Potential_ev -4.5395

PM7_Electronigativity_ev 4.5395

PM7_Back_Donation_Energy_ev -1.210125

PM7_Electrophilicity_ev 2.128608640636298

OPENEYE_Name [(1~{R},4~{S},5~{S},6~{R},7~{R},10~{S},12~{S},14~{R})-4-[(3~{R})-3,4-dimethylpentanoyl]oxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,8-dienyl]methyl dodecanoate

SMILES C1=C2C(=O)C3(C=C(C(C3(C(C1COC(=O)CCCCCCCCCCC)O)O)OC(=O)CC(C)C(C)C)C)C(CC4C2C4(C)C)C

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@H]1C=C2[C@H]3[C@@H](C3(C)C)C[C@H]([C@@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)C[C@H](C(C)C)C)C(=C3)C)C2=O)C

InChI 1/C39H62O7/c1-9-10-11-12-13-14-15-16-17-18-31(40)45-23-28-21-29-33-30(37(33,7)8)20-27(6)38(35(29)43)22-26(5)36(39(38,44)34(28)42)46-32(41)19-25(4)24(2)3/h21-22,24-25,27-28,30,33-34,36,42,44H,9-20,23H2,1-8H3

InChI_3D 1S/C39H62O7/c1-9-10-11-12-13-14-15-16-17-18-31(40)45-23-28-21-29-33-30(37(33,7)8)20-27(6)38(35(29)43)22-26(5)36(39(38,44)34(28)42)46-32(41)19-25(4)24(2)3/h21-22,24-25,27-28,30,33-34,36,42,44H,9-20,23H2,1-8H3/t25-,27-,28-,30+,33+,34-,36+,38-,39+/m1/s1

AuxInfo 1/0/N:22,23,24,25,18,19,20,21,29,31,33,35,37,36,34,32,30,28,27,8,1,2,26,38,39,4,14,3,9,12,7,6,13,10,5,11,17,15,16,42,41,43,40,44,46,45/E:(2,3)(7,8)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;;;;;d1s5;s3;s4;s8;s9s12;s8;s2s5s14;s10s11s15;s12s13;s4;s14;s17;s17;;;;;s3;s6;s7;s22;s28;s29;s30;s31;s32;s33;s34;s35s36;s23s24;s25s27s38;d5;d6;d7;s10;s16;s6s11;s7s26;s1;s2;s3;s8;s8;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;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;s39;s43;s44;/rC:;.809,2.4899,0;-.809,.5878,0;.5,1.5388,0;.0449,4.0767,0;.5965,-.6083,0;-2.637,-2.2355,0;-.3568,7.329,0;-.7082,4.7346,0;-1.118,1.5388,0;-.5,1.5388,0;.1171,6.4484,0;-.0171,5.4574,0;-1.2577,7.7628,0;0,3.0777,0;-.809,2.4899,0;.9082,5.8366,0;1.0878,.7298,0;-1.7316,8.6434,0;2.2028,7.0141,0;1.4423,4.9912,0;4.0444,-7.5608,0;-.0845,-3.6964,0;1.0146,-4.5864,0;1.8,-2.4928,0;-1.3498,-1.0766,0;.701,-1.6028,0;-2.946,-3.1866,0;3.0934,-7.2518,0;-3.255,-4.1376,0;2.1423,-6.9428,0;-3.564,-5.0887,0;1.1913,-6.6338,0;-2.613,-5.3977,0;.2402,-6.3248,0;-1.6619,-5.7067,0;-.7108,-6.0158,0;.9101,-3.5919,0;.8055,-2.5974,0;.9644,4.4697,0;1.4055,-.0205,0;-3.3061,-1.4924,0;-2.5338,.5102,0;-1.618,3.0777,0;-.3171,-.2016,0;-1.6588,-2.0276,0;-.1545,-.4755,0;1.2845,2.6444,0;-1.309,.5878,0;-.2897,7.8244,0;.1352,7.4182,0;-1.5225,1.8327,0;-.9891,1.4349,0;-.3749,6.3591,0;.2645,5.0443,0;-.9122,8.1242,0;1.4923,1.0237,0;.6833,.4359,0;1.3817,.3253,0;-1.2913,8.8804,0;-2.1719,8.4065,0;-1.9685,9.0837,0;1.8664,7.384,0;2.5392,6.6442,0;2.5727,7.3505,0;1.0196,4.7242,0;1.865,5.2583,0;1.7094,4.5685,0;3.8899,-8.0364,0;4.1989,-7.0853,0;4.52,-7.7153,0;-.1367,-3.1991,0;-.0322,-4.1937,0;-.5817,-3.7487,0;1.5118,-4.5341,0;.5173,-4.6387,0;1.0668,-5.0837,0;1.8523,-2.9901,0;1.7478,-1.9956,0;2.2973,-2.4406,0;-1.8253,-.9221,0;-.8743,-1.2311,0;.2037,-1.6551,0;1.1983,-1.5506,0;-3.4215,-3.0321,0;-2.4705,-3.3411,0;3.2479,-6.7763,0;2.9389,-7.7273,0;-3.7305,-3.9831,0;-2.7795,-4.2922,0;2.2968,-6.4673,0;1.9878,-7.4183,0;-3.7185,-5.5642,0;-4.0395,-4.9342,0;1.3458,-6.1583,0;1.0368,-7.1093,0;-2.7675,-5.8732,0;-2.4584,-4.9222,0;.3947,-5.8492,0;.0857,-6.8003,0;-1.8164,-6.1823,0;-1.5074,-5.2312,0;-.5563,-5.5402,0;-.8654,-6.4913,0;1.4073,-3.5396,0;.3083,-2.6496,0;-2.9906,.7136,0;-2.0748,2.8743,0;

Duplicates CHEMBL5185657_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185657_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185657_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185657_s0_t1.sdf

Formula	C₃₉H₆₂O₇
MW	642.91
InChIKey	IMWIPFWQEQLRQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	111
Rotat_Bonds	20
Unbranched_Chain	11
Chiral_Centers	9
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.44
logP	7.5201
PSA	110.13
MR	184.795
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.42514
PM7_Total_Energy_ev	-7693.78334
PM7_Electronic_Energy_ev	-96706.80789
PM7_Dipole_Debye	5.5318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	0.301
PM7_COSMO_Area_square_ang	615.17
PM7_COSMO_Volue_cubic_ang	861.61
PM7_Electron_Affinity_ev	-0.301
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	9.681
PM7_Global_Hardness_ev	4.8405
PM7_Global_Softness_ev	0.20659022828220225
PM7_Chemical_Potential_ev	-4.5395
PM7_Electronigativity_ev	4.5395
PM7_Back_Donation_Energy_ev	-1.210125
PM7_Electrophilicity_ev	2.128608640636298
OPENEYE_Name	[(1~{R},4~{S},5~{S},6~{R},7~{R},10~{S},12~{S},14~{R})-4-[(3~{R})-3,4-dimethylpentanoyl]oxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,8-dienyl]methyl dodecanoate
SMILES	C1=C2C(=O)C3(C=C(C(C3(C(C1COC(=O)CCCCCCCCCCC)O)O)OC(=O)CC(C)C(C)C)C)C(CC4C2C4(C)C)C
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@H]1C=C2[C@H]3[C@@H](C3(C)C)C[C@H]([C@@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)C[C@H](C(C)C)C)C(=C3)C)C2=O)C
InChI	1/C39H62O7/c1-9-10-11-12-13-14-15-16-17-18-31(40)45-23-28-21-29-33-30(37(33,7)8)20-27(6)38(35(29)43)22-26(5)36(39(38,44)34(28)42)46-32(41)19-25(4)24(2)3/h21-22,24-25,27-28,30,33-34,36,42,44H,9-20,23H2,1-8H3
InChI_3D	1S/C39H62O7/c1-9-10-11-12-13-14-15-16-17-18-31(40)45-23-28-21-29-33-30(37(33,7)8)20-27(6)38(35(29)43)22-26(5)36(39(38,44)34(28)42)46-32(41)19-25(4)24(2)3/h21-22,24-25,27-28,30,33-34,36,42,44H,9-20,23H2,1-8H3/t25-,27-,28-,30+,33+,34-,36+,38-,39+/m1/s1
AuxInfo	1/0/N:22,23,24,25,18,19,20,21,29,31,33,35,37,36,34,32,30,28,27,8,1,2,26,38,39,4,14,3,9,12,7,6,13,10,5,11,17,15,16,42,41,43,40,44,46,45/E:(2,3)(7,8)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;;;;;d1s5;s3;s4;s8;s9s12;s8;s2s5s14;s10s11s15;s12s13;s4;s14;s17;s17;;;;;s3;s6;s7;s22;s28;s29;s30;s31;s32;s33;s34;s35s36;s23s24;s25s27s38;d5;d6;d7;s10;s16;s6s11;s7s26;s1;s2;s3;s8;s8;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;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;s39;s43;s44;/rC:;.809,2.4899,0;-.809,.5878,0;.5,1.5388,0;.0449,4.0767,0;.5965,-.6083,0;-2.637,-2.2355,0;-.3568,7.329,0;-.7082,4.7346,0;-1.118,1.5388,0;-.5,1.5388,0;.1171,6.4484,0;-.0171,5.4574,0;-1.2577,7.7628,0;0,3.0777,0;-.809,2.4899,0;.9082,5.8366,0;1.0878,.7298,0;-1.7316,8.6434,0;2.2028,7.0141,0;1.4423,4.9912,0;4.0444,-7.5608,0;-.0845,-3.6964,0;1.0146,-4.5864,0;1.8,-2.4928,0;-1.3498,-1.0766,0;.701,-1.6028,0;-2.946,-3.1866,0;3.0934,-7.2518,0;-3.255,-4.1376,0;2.1423,-6.9428,0;-3.564,-5.0887,0;1.1913,-6.6338,0;-2.613,-5.3977,0;.2402,-6.3248,0;-1.6619,-5.7067,0;-.7108,-6.0158,0;.9101,-3.5919,0;.8055,-2.5974,0;.9644,4.4697,0;1.4055,-.0205,0;-3.3061,-1.4924,0;-2.5338,.5102,0;-1.618,3.0777,0;-.3171,-.2016,0;-1.6588,-2.0276,0;-.1545,-.4755,0;1.2845,2.6444,0;-1.309,.5878,0;-.2897,7.8244,0;.1352,7.4182,0;-1.5225,1.8327,0;-.9891,1.4349,0;-.3749,6.3591,0;.2645,5.0443,0;-.9122,8.1242,0;1.4923,1.0237,0;.6833,.4359,0;1.3817,.3253,0;-1.2913,8.8804,0;-2.1719,8.4065,0;-1.9685,9.0837,0;1.8664,7.384,0;2.5392,6.6442,0;2.5727,7.3505,0;1.0196,4.7242,0;1.865,5.2583,0;1.7094,4.5685,0;3.8899,-8.0364,0;4.1989,-7.0853,0;4.52,-7.7153,0;-.1367,-3.1991,0;-.0322,-4.1937,0;-.5817,-3.7487,0;1.5118,-4.5341,0;.5173,-4.6387,0;1.0668,-5.0837,0;1.8523,-2.9901,0;1.7478,-1.9956,0;2.2973,-2.4406,0;-1.8253,-.9221,0;-.8743,-1.2311,0;.2037,-1.6551,0;1.1983,-1.5506,0;-3.4215,-3.0321,0;-2.4705,-3.3411,0;3.2479,-6.7763,0;2.9389,-7.7273,0;-3.7305,-3.9831,0;-2.7795,-4.2922,0;2.2968,-6.4673,0;1.9878,-7.4183,0;-3.7185,-5.5642,0;-4.0395,-4.9342,0;1.3458,-6.1583,0;1.0368,-7.1093,0;-2.7675,-5.8732,0;-2.4584,-4.9222,0;.3947,-5.8492,0;.0857,-6.8003,0;-1.8164,-6.1823,0;-1.5074,-5.2312,0;-.5563,-5.5402,0;-.8654,-6.4913,0;1.4073,-3.5396,0;.3083,-2.6496,0;-2.9906,.7136,0;-2.0748,2.8743,0;
Duplicates	CHEMBL5185657_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185657_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185657_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185657_s0_t1.sdf