CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199242 (2542199)

Formula C₂₉H₃₂O₆

MW 476.57

InChIKey CZGDVPSYIOJAFZ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.4451

PSA 93.06

MR 130.114

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.27997

PM7_Total_Energy_ev -5764.46559

PM7_Electronic_Energy_ev -58060.12065

PM7_Dipole_Debye 3.16057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 446.04

PM7_COSMO_Volue_cubic_ang 567.33

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 2.898860542879622

OPENEYE_Name [(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-14-en-18-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56C=CCC(C5C(C4(OC6)O)O)(C)C

Canonical_SMILES O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23C=CCC([C@H]2[C@@H]1O)(C)C)/C=C/c1ccccc1

InChI 1/C29H32O6/c1-17-19-11-12-20-27-15-7-14-26(2,3)22(27)24(32)29(33,34-16-27)28(20,23(17)31)25(19)35-21(30)13-10-18-8-5-4-6-9-18/h4-10,13,15,19-20,22,24-25,32-33H,1,11-12,14,16H2,2-3H3

InChI_3D 1S/C29H32O6/c1-17-19-11-12-20-27-15-7-14-26(2,3)22(27)24(32)29(33,34-16-27)28(20,23(17)31)25(19)35-21(30)13-10-18-8-5-4-6-9-18/h4-10,13,15,19-20,22,24-25,32-33H,1,11-12,14,16H2,2-3H3/b13-10+/t19-,20-,22+,24-,25+,27+,28-,29+/m0/s1

AuxInfo 1/0/N:11,28,29,1,2,3,7,4,5,12,16,17,13,15,8,18,9,6,19,20,14,21,10,23,22,26,24,25,27,31,30,33,34,32,35/E:(2,3)(5,6)(8,9)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;d9;s6;w12;s13;s7;;s16;;s9s16;s17;;s19;s21;s8s18s20s21;s10s20s22;s15s21;s23s25;s26;s26;d10;d14;s18s27;s23;s27;s14s22;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.2079,6.9885,0;-.3124,7.9831,0;1.4013,6.8194,0;.6581,7.4885,0;2.3794,7.0273,0;0,3.0104,0;.866,3.5104,0;.866,4.5104,0;-1.0169,6.4008,0;-2.035,7.802,0;-1.226,8.3898,0;-1.7214,4.8185,0;.9945,5.9059,0;-.3124,7.9831,0;-2.035,7.802,0;0,6.0104,0;-1.9305,6.8075,0;-1.226,8.3898,0;-.2079,6.9885,0;-1.9305,6.8075,0;-1.0169,6.4008,0;-2.1724,5.8372,0;-3.6762,6.9296,0;.7626,8.4831,0;1.732,5.0104,0;-.9124,5.4062,0;-2.928,6.8773,0;-2.4327,5.3721,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.2489,6.7852,0;.0921,8.277,0;2.5339,7.5029,0;2.714,6.6558,0;-.433,3.2604,0;1.299,3.2604,0;-.6573,6.0534,0;-1.2965,5.9862,0;-2.5156,7.6642,0;-2.2542,8.2514,0;-1.5857,8.7371,0;-.9464,8.8043,0;-1.3617,4.4711,0;-2.001,4.4039,0;1.4945,5.9059,0;-.717,7.6892,0;-1.5782,7.5987,0;-.4973,5.9581,0;-2.0514,6.3223,0;-2.6575,5.9582,0;-1.6872,5.7162,0;-2.2934,5.3521,0;-3.7111,6.4308,0;-3.6413,7.4284,0;-4.175,6.9644,0;-3.1472,7.3267,0;-2.3804,4.8749,0;

Duplicates CHEMBL5199242

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199242.sdf

Formula	C₂₉H₃₂O₆
MW	476.57
InChIKey	CZGDVPSYIOJAFZ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.4451
PSA	93.06
MR	130.114
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.27997
PM7_Total_Energy_ev	-5764.46559
PM7_Electronic_Energy_ev	-58060.12065
PM7_Dipole_Debye	3.16057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	446.04
PM7_COSMO_Volue_cubic_ang	567.33
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	2.898860542879622
OPENEYE_Name	[(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-14-en-18-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56C=CCC(C5C(C4(OC6)O)O)(C)C
Canonical_SMILES	O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23C=CCC([C@H]2[C@@H]1O)(C)C)/C=C/c1ccccc1
InChI	1/C29H32O6/c1-17-19-11-12-20-27-15-7-14-26(2,3)22(27)24(32)29(33,34-16-27)28(20,23(17)31)25(19)35-21(30)13-10-18-8-5-4-6-9-18/h4-10,13,15,19-20,22,24-25,32-33H,1,11-12,14,16H2,2-3H3
InChI_3D	1S/C29H32O6/c1-17-19-11-12-20-27-15-7-14-26(2,3)22(27)24(32)29(33,34-16-27)28(20,23(17)31)25(19)35-21(30)13-10-18-8-5-4-6-9-18/h4-10,13,15,19-20,22,24-25,32-33H,1,11-12,14,16H2,2-3H3/b13-10+/t19-,20-,22+,24-,25+,27+,28-,29+/m0/s1
AuxInfo	1/0/N:11,28,29,1,2,3,7,4,5,12,16,17,13,15,8,18,9,6,19,20,14,21,10,23,22,26,24,25,27,31,30,33,34,32,35/E:(2,3)(5,6)(8,9)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;d9;s6;w12;s13;s7;;s16;;s9s16;s17;;s19;s21;s8s18s20s21;s10s20s22;s15s21;s23s25;s26;s26;d10;d14;s18s27;s23;s27;s14s22;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.2079,6.9885,0;-.3124,7.9831,0;1.4013,6.8194,0;.6581,7.4885,0;2.3794,7.0273,0;0,3.0104,0;.866,3.5104,0;.866,4.5104,0;-1.0169,6.4008,0;-2.035,7.802,0;-1.226,8.3898,0;-1.7214,4.8185,0;.9945,5.9059,0;-.3124,7.9831,0;-2.035,7.802,0;0,6.0104,0;-1.9305,6.8075,0;-1.226,8.3898,0;-.2079,6.9885,0;-1.9305,6.8075,0;-1.0169,6.4008,0;-2.1724,5.8372,0;-3.6762,6.9296,0;.7626,8.4831,0;1.732,5.0104,0;-.9124,5.4062,0;-2.928,6.8773,0;-2.4327,5.3721,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.2489,6.7852,0;.0921,8.277,0;2.5339,7.5029,0;2.714,6.6558,0;-.433,3.2604,0;1.299,3.2604,0;-.6573,6.0534,0;-1.2965,5.9862,0;-2.5156,7.6642,0;-2.2542,8.2514,0;-1.5857,8.7371,0;-.9464,8.8043,0;-1.3617,4.4711,0;-2.001,4.4039,0;1.4945,5.9059,0;-.717,7.6892,0;-1.5782,7.5987,0;-.4973,5.9581,0;-2.0514,6.3223,0;-2.6575,5.9582,0;-1.6872,5.7162,0;-2.2934,5.3521,0;-3.7111,6.4308,0;-3.6413,7.4284,0;-4.175,6.9644,0;-3.1472,7.3267,0;-2.3804,4.8749,0;
Duplicates	CHEMBL5199242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199242.sdf