CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192070 (2534435)

Formula C₂₇H₃₈O₆

MW 458.59

InChIKey PRMVKMIQYUHKBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 5

Unbranched_Chain 1

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 4.18

logP 3.536

PSA 93.06

MR 122.897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.8504

PM7_Total_Energy_ev -5601.88347

PM7_Electronic_Energy_ev -59430.61753

PM7_Dipole_Debye 3.61646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.69

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 412.1

PM7_COSMO_Volue_cubic_ang 559.89

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 9.69

PM7_Energy_Gap_ev 9.309

PM7_Global_Hardness_ev 4.6545

PM7_Global_Softness_ev 0.21484584810398538

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.163625

PM7_Electrophilicity_ev 2.7238436190783113

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}]octadecan-18-yl] cyclohexanecarboxylate

SMILES C1(=C)C(=O)C23C(CCC1C2OC(=O)C4CCCCC4)C56CCCC(C5C(C3(OC6)O)O)(C)C

Canonical_SMILES O=C(C1CCCCC1)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23CCCC([C@H]2[C@@H]1O)(C)C

InChI 1/C27H38O6/c1-15-17-10-11-18-25-13-7-12-24(2,3)19(25)21(29)27(31,32-14-25)26(18,20(15)28)22(17)33-23(30)16-8-5-4-6-9-16/h16-19,21-22,29,31H,1,4-14H2,2-3H3

InChI_3D 1S/C27H38O6/c1-15-17-10-11-18-25-13-7-12-24(2,3)19(25)21(29)27(31,32-14-25)26(18,20(15)28)22(17)33-23(30)16-8-5-4-6-9-16/h16-19,21-22,29,31H,1,4-14H2,2-3H3/t17-,18-,19+,21-,22+,25+,26-,27+/m0/s1

AuxInfo 1/0/N:3,26,27,5,6,7,8,10,11,9,12,14,13,15,1,17,16,18,19,2,21,20,4,24,23,22,25,28,31,29,32,30,33/E:(2,3)(5,6)(8,9)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s5;s5;;;s6;s7;s9;s8;s8;;s1s9;s4s10s11;s12;;s16;s19;s2s18s20;s13s15s18s19;s14s19;s21s22;s24;s24;d2;d4;s15s25;s21;s25;s4s20;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s31;s32;/rC:-3.0245,4.7698,0;-2.8873,5.7603,0;-4.5681,3.9452,0;-.6443,2.7752,0;;-.8675,.4975,0;.8675,.4975,0;-.3446,5.1797,0;-.3795,4.2842,0;-.8675,1.5027,0;.8675,1.5027,0;-.2275,5.2725,0;-.9054,6.0076,0;.6528,5.2514,0;.777,3.5238,0;-2.1249,4.3332,0;0,2.0104,0;-.9054,6.0076,0;.5286,6.979,0;-1.4316,5.0539,0;1.0894,6.1511,0;-1.9028,5.9359,0;-.4688,6.9073,0;1.0894,6.1511,0;.6528,5.2514,0;2.5072,5.1252,0;2.3459,7.3692,0;-3.608,6.4536,0;-1.6288,2.5996,0;1.2137,4.4235,0;1.8996,5.5649,0;.092,6.0794,0;-.3041,3.7155,0;-4.5845,3.4455,0;-4.9926,4.2093,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.801,4.9754,0;-.2227,4.6948,0;-.2336,3.8059,0;.1192,4.32,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2374,5.0885,0;.0554,5.6848,0;-1.3105,6.3007,0;-1.2644,5.6596,0;.6015,4.7541,0;1.1337,5.1146,0;.7258,3.0265,0;1.2579,3.387,0;-2.1264,3.8332,0;.3221,2.3928,0;-1.1858,6.4216,0;.7469,7.4288,0;-1.0177,5.3343,0;1.4484,6.4991,0;2.2141,4.7202,0;2.9123,4.8321,0;2.8003,5.5303,0;2.6939,7.0102,0;1.9978,7.7282,0;2.7049,7.7172,0;2.356,5.7692,0;.3103,6.5292,0;

Duplicates CHEMBL5192070

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192070.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192070.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192070.sdf

Formula	C₂₇H₃₈O₆
MW	458.59
InChIKey	PRMVKMIQYUHKBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	5
Unbranched_Chain	1
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	4.18
logP	3.536
PSA	93.06
MR	122.897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.8504
PM7_Total_Energy_ev	-5601.88347
PM7_Electronic_Energy_ev	-59430.61753
PM7_Dipole_Debye	3.61646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.69
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	412.1
PM7_COSMO_Volue_cubic_ang	559.89
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	9.69
PM7_Energy_Gap_ev	9.309
PM7_Global_Hardness_ev	4.6545
PM7_Global_Softness_ev	0.21484584810398538
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.163625
PM7_Electrophilicity_ev	2.7238436190783113
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}]octadecan-18-yl] cyclohexanecarboxylate
SMILES	C1(=C)C(=O)C23C(CCC1C2OC(=O)C4CCCCC4)C56CCCC(C5C(C3(OC6)O)O)(C)C
Canonical_SMILES	O=C(C1CCCCC1)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23CCCC([C@H]2[C@@H]1O)(C)C
InChI	1/C27H38O6/c1-15-17-10-11-18-25-13-7-12-24(2,3)19(25)21(29)27(31,32-14-25)26(18,20(15)28)22(17)33-23(30)16-8-5-4-6-9-16/h16-19,21-22,29,31H,1,4-14H2,2-3H3
InChI_3D	1S/C27H38O6/c1-15-17-10-11-18-25-13-7-12-24(2,3)19(25)21(29)27(31,32-14-25)26(18,20(15)28)22(17)33-23(30)16-8-5-4-6-9-16/h16-19,21-22,29,31H,1,4-14H2,2-3H3/t17-,18-,19+,21-,22+,25+,26-,27+/m0/s1
AuxInfo	1/0/N:3,26,27,5,6,7,8,10,11,9,12,14,13,15,1,17,16,18,19,2,21,20,4,24,23,22,25,28,31,29,32,30,33/E:(2,3)(5,6)(8,9)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s5;s5;;;s6;s7;s9;s8;s8;;s1s9;s4s10s11;s12;;s16;s19;s2s18s20;s13s15s18s19;s14s19;s21s22;s24;s24;d2;d4;s15s25;s21;s25;s4s20;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s31;s32;/rC:-3.0245,4.7698,0;-2.8873,5.7603,0;-4.5681,3.9452,0;-.6443,2.7752,0;;-.8675,.4975,0;.8675,.4975,0;-.3446,5.1797,0;-.3795,4.2842,0;-.8675,1.5027,0;.8675,1.5027,0;-.2275,5.2725,0;-.9054,6.0076,0;.6528,5.2514,0;.777,3.5238,0;-2.1249,4.3332,0;0,2.0104,0;-.9054,6.0076,0;.5286,6.979,0;-1.4316,5.0539,0;1.0894,6.1511,0;-1.9028,5.9359,0;-.4688,6.9073,0;1.0894,6.1511,0;.6528,5.2514,0;2.5072,5.1252,0;2.3459,7.3692,0;-3.608,6.4536,0;-1.6288,2.5996,0;1.2137,4.4235,0;1.8996,5.5649,0;.092,6.0794,0;-.3041,3.7155,0;-4.5845,3.4455,0;-4.9926,4.2093,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.801,4.9754,0;-.2227,4.6948,0;-.2336,3.8059,0;.1192,4.32,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2374,5.0885,0;.0554,5.6848,0;-1.3105,6.3007,0;-1.2644,5.6596,0;.6015,4.7541,0;1.1337,5.1146,0;.7258,3.0265,0;1.2579,3.387,0;-2.1264,3.8332,0;.3221,2.3928,0;-1.1858,6.4216,0;.7469,7.4288,0;-1.0177,5.3343,0;1.4484,6.4991,0;2.2141,4.7202,0;2.9123,4.8321,0;2.8003,5.5303,0;2.6939,7.0102,0;1.9978,7.7282,0;2.7049,7.7172,0;2.356,5.7692,0;.3103,6.5292,0;
Duplicates	CHEMBL5192070
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192070.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192070.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192070.sdf