CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185657_s0_t0 (2527456)

Formula C₃₉H₆₂O₇

MW 642.91

InChIKey HWUDROUKFPJLBB-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 7.68

logP 7.5201

PSA 110.13

MR 184.795

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.78041

PM7_Total_Energy_ev -7692.50351

PM7_Electronic_Energy_ev -96842.21549

PM7_Dipole_Debye 4.56992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 622.09

PM7_COSMO_Volue_cubic_ang 871.77

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 9.77

PM7_Global_Hardness_ev 4.885

PM7_Global_Softness_ev 0.2047082906857728

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -1.22125

PM7_Electrophilicity_ev 2.1526505629477994

OPENEYE_Name [(1~{R},4~{S},5~{S},6~{R},10~{R},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-2,7-dienyl]methyl dodecanoate

SMILES C1=C(C(C2(C(C(=CC23C(=O)C1C4C(C4(C)C)CC3C)C)OC(=O)CC(C)C(C)C)O)O)COC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OCC1=C[C@@H]2[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/h21-22,24-25,27,29-30,33-34,36,42,44H,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/h21-22,24-25,27,29-30,33-34,36,42,44H,9-20,23H2,1-8H3/t25-,27-,29-,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:;d1;d2;;;;;s1s5;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;s8;s8;s9;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;-2.9293,-2.0231,0;-.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;-11.8285,-8.4888,0;-.0845,-3.6964,0;1.0146,-4.5864,0;1.8,-2.4928,0;-2.2248,-.4408,0;.701,-1.6028,0;-3.7383,-2.6109,0;-11.0195,-7.901,0;-4.5473,-3.1987,0;-10.2104,-7.3132,0;-5.3563,-3.7865,0;-9.4014,-6.7254,0;-6.1654,-4.3743,0;-8.5924,-6.1376,0;-6.9744,-4.9621,0;-7.7834,-5.5499,0;.9101,-3.5919,0;.8055,-2.5974,0;.9644,4.4697,0;1.4055,-.0205,0;-2.0157,-2.4299,0;-1.9271,.9511,0;-1.618,3.0777,0;-.3171,-.2016,0;-3.0338,-1.0286,0;-.1545,-.4755,0;1.2845,2.6444,0;-.2897,7.8244,0;.1352,7.4182,0;-.9451,5.1749,0;-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;-11.5346,-8.8933,0;-12.1224,-8.0843,0;-12.233,-8.7827,0;-.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;-2.5187,-.0363,0;-1.9309,-.8453,0;.2037,-1.6551,0;1.1983,-1.5506,0;-3.4444,-3.0154,0;-4.0322,-2.2064,0;-11.3133,-7.4965,0;-10.7256,-8.3055,0;-4.2534,-3.6032,0;-4.8412,-2.7942,0;-10.5043,-6.9087,0;-9.9165,-7.7177,0;-5.0624,-4.191,0;-5.6502,-3.382,0;-9.6953,-6.3209,0;-9.1075,-7.1299,0;-5.8715,-4.7788,0;-6.4592,-3.9698,0;-8.8863,-5.7331,0;-8.2985,-6.5422,0;-6.6805,-5.3666,0;-7.2683,-4.5576,0;-8.0773,-5.1453,0;-7.4895,-5.9544,0;1.4073,-3.5396,0;.3083,-2.6496,0;-2.3838,1.1544,0;-2.0748,2.8743,0;

Duplicates CHEMBL5185657_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185657_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185657_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185657_s0_t0.sdf

Formula	C₃₉H₆₂O₇
MW	642.91
InChIKey	HWUDROUKFPJLBB-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	7.68
logP	7.5201
PSA	110.13
MR	184.795
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.78041
PM7_Total_Energy_ev	-7692.50351
PM7_Electronic_Energy_ev	-96842.21549
PM7_Dipole_Debye	4.56992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	622.09
PM7_COSMO_Volue_cubic_ang	871.77
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	9.77
PM7_Global_Hardness_ev	4.885
PM7_Global_Softness_ev	0.2047082906857728
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-1.22125
PM7_Electrophilicity_ev	2.1526505629477994
OPENEYE_Name	[(1~{R},4~{S},5~{S},6~{R},10~{R},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-2,7-dienyl]methyl dodecanoate
SMILES	C1=C(C(C2(C(C(=CC23C(=O)C1C4C(C4(C)C)CC3C)C)OC(=O)CC(C)C(C)C)O)O)COC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OCC1=C[C@@H]2[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/h21-22,24-25,27,29-30,33-34,36,42,44H,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/h21-22,24-25,27,29-30,33-34,36,42,44H,9-20,23H2,1-8H3/t25-,27-,29-,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:;d1;d2;;;;;s1s5;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;s8;s8;s9;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;-2.9293,-2.0231,0;-.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;-11.8285,-8.4888,0;-.0845,-3.6964,0;1.0146,-4.5864,0;1.8,-2.4928,0;-2.2248,-.4408,0;.701,-1.6028,0;-3.7383,-2.6109,0;-11.0195,-7.901,0;-4.5473,-3.1987,0;-10.2104,-7.3132,0;-5.3563,-3.7865,0;-9.4014,-6.7254,0;-6.1654,-4.3743,0;-8.5924,-6.1376,0;-6.9744,-4.9621,0;-7.7834,-5.5499,0;.9101,-3.5919,0;.8055,-2.5974,0;.9644,4.4697,0;1.4055,-.0205,0;-2.0157,-2.4299,0;-1.9271,.9511,0;-1.618,3.0777,0;-.3171,-.2016,0;-3.0338,-1.0286,0;-.1545,-.4755,0;1.2845,2.6444,0;-.2897,7.8244,0;.1352,7.4182,0;-.9451,5.1749,0;-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;-11.5346,-8.8933,0;-12.1224,-8.0843,0;-12.233,-8.7827,0;-.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;-2.5187,-.0363,0;-1.9309,-.8453,0;.2037,-1.6551,0;1.1983,-1.5506,0;-3.4444,-3.0154,0;-4.0322,-2.2064,0;-11.3133,-7.4965,0;-10.7256,-8.3055,0;-4.2534,-3.6032,0;-4.8412,-2.7942,0;-10.5043,-6.9087,0;-9.9165,-7.7177,0;-5.0624,-4.191,0;-5.6502,-3.382,0;-9.6953,-6.3209,0;-9.1075,-7.1299,0;-5.8715,-4.7788,0;-6.4592,-3.9698,0;-8.8863,-5.7331,0;-8.2985,-6.5422,0;-6.6805,-5.3666,0;-7.2683,-4.5576,0;-8.0773,-5.1453,0;-7.4895,-5.9544,0;1.4073,-3.5396,0;.3083,-2.6496,0;-2.3838,1.1544,0;-2.0748,2.8743,0;
Duplicates	CHEMBL5185657_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185657_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185657_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185657_s0_t0.sdf