CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195458 (2538177)

Formula C₂₅H₄₂O₄

MW 406.6

InChIKey VURSVGBBVHNSJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.665

PSA 80.92

MR 117.264

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.32736

PM7_Total_Energy_ev -4820.38865

PM7_Electronic_Energy_ev -48818.51658

PM7_Dipole_Debye 1.05707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev 1.253

PM7_COSMO_Area_square_ang 408.34

PM7_COSMO_Volue_cubic_ang 535.52

PM7_Electron_Affinity_ev -1.253

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 10.458

PM7_Global_Hardness_ev 5.229

PM7_Global_Softness_ev 0.19124115509657677

PM7_Chemical_Potential_ev -3.976

PM7_Electronigativity_ev 3.976

PM7_Back_Donation_Energy_ev -1.30725

PM7_Electrophilicity_ev 1.5116251673360106

OPENEYE_Name (2~{S},3~{S})-1-[(1~{R},2~{S},5~{S},6~{R},7~{R},10~{R},13~{S},15~{R})-15-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-enyl]-4-methyl-pentane-2,3,4-triol

SMILES C1=C2C(CC(C23C(CCC3C)C4C1(CCC4(C)CC(C(C(C)(C)O)O)O)C)O)C

Canonical_SMILES O[C@H]([C@@H](C(O)(C)C)O)C[C@@]1(C)CC[C@]2([C@@H]1[C@@H]1CC[C@@H]([C@]31[C@H](O)C[C@@H](C3=C2)C)C)C

InChI 1/C25H42O4/c1-14-11-19(27)25-15(2)7-8-16(25)20-23(5,12-17(14)25)9-10-24(20,6)13-18(26)21(28)22(3,4)29/h12,14-16,18-21,26-29H,7-11,13H2,1-6H3

InChI_3D 1S/C25H42O4/c1-14-11-19(27)25-15(2)7-8-16(25)20-23(5,12-17(14)25)9-10-24(20,6)13-18(26)21(28)22(3,4)29/h12,14-16,18-21,26-29H,7-11,13H2,1-6H3/t14-,15-,16-,18-,19+,20-,21-,23+,24+,25+/m0/s1

AuxInfo 1/0/N:16,17,20,21,18,19,4,3,5,6,7,1,22,8,11,9,2,23,12,10,24,25,13,15,14,27,26,28,29/E:(3,4)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;s2s7;s3;s9;s4;s7;s1s5s10;s2s9s11s12;s6s10;s8;s11;s13;s15;;;s15;s22;s23;s20s21s24;s12;s23;s24;s25;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s26;s27;s28;s29;/rC:;-.5,-.866,0;1.309,-2.6831,0;.5,-3.2709,0;1.6691,.7431,0;2.5827,.3364,0;-1.5827,-2.0685,0;-1.4781,-1.0739,0;1,-1.732,0;1.5,-.866,0;-.309,-2.6831,0;-.6691,-2.4752,0;1,0,0;0,-1.7321,0;2.4781,-.6581,0;-3.2281,-1.0739,0;-1.184,-4.1987,0;.2882,1.5987,0;4.2281,-.6581,0;3.9692,-5.2776,0;3.0792,-6.3766,0;2.6611,-2.3985,0;2.7656,-3.393,0;2.8701,-4.3876,0;2.9747,-5.3821,0;.1399,-3.063,0;3.7601,-3.2885,0;3.8647,-4.283,0;1.9801,-5.4866,0;-.25,.433,0;1.7658,-2.4797,0;1.559,-3.1161,0;.8346,-3.6425,0;.1654,-3.6425,0;1.2646,1.037,0;1.9191,1.1762,0;2.7372,.8119,0;3.0717,.2325,0;-1.7372,-2.544,0;-2.0717,-1.9645,0;-1.5304,-.5767,0;.75,-1.299,0;1.7034,-.4093,0;-.7658,-2.4797,0;-.9191,-2.9082,0;-3.2281,-1.5739,0;-3.2281,-.5739,0;-3.7281,-1.0739,0;-.751,-4.4487,0;-1.434,-4.6317,0;-1.617,-3.9487,0;-.1686,1.3953,0;.745,1.8021,0;.0848,2.0555,0;4.2281,-.1581,0;4.7281,-.6581,0;4.2281,-1.1581,0;3.9169,-4.7803,0;4.0214,-5.7748,0;4.4664,-5.2253,0;3.5765,-6.3243,0;3.1315,-6.8739,0;2.5819,-6.4289,0;3.1583,-2.3463,0;2.1638,-2.4508,0;2.2683,-3.4453,0;2.3729,-4.4398,0;.5967,-2.8596,0;3.9635,-2.8317,0;4.068,-3.8263,0;1.7768,-5.9434,0;

Duplicates CHEMBL5195458

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195458.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195458.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195458.sdf

Formula	C₂₅H₄₂O₄
MW	406.6
InChIKey	VURSVGBBVHNSJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.665
PSA	80.92
MR	117.264
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.32736
PM7_Total_Energy_ev	-4820.38865
PM7_Electronic_Energy_ev	-48818.51658
PM7_Dipole_Debye	1.05707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	1.253
PM7_COSMO_Area_square_ang	408.34
PM7_COSMO_Volue_cubic_ang	535.52
PM7_Electron_Affinity_ev	-1.253
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	10.458
PM7_Global_Hardness_ev	5.229
PM7_Global_Softness_ev	0.19124115509657677
PM7_Chemical_Potential_ev	-3.976
PM7_Electronigativity_ev	3.976
PM7_Back_Donation_Energy_ev	-1.30725
PM7_Electrophilicity_ev	1.5116251673360106
OPENEYE_Name	(2~{S},3~{S})-1-[(1~{R},2~{S},5~{S},6~{R},7~{R},10~{R},13~{S},15~{R})-15-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.0^{1,5}.0^{6,10}]pentadec-11-enyl]-4-methyl-pentane-2,3,4-triol
SMILES	C1=C2C(CC(C23C(CCC3C)C4C1(CCC4(C)CC(C(C(C)(C)O)O)O)C)O)C
Canonical_SMILES	O[C@H]([C@@H](C(O)(C)C)O)C[C@@]1(C)CC[C@]2([C@@H]1[C@@H]1CC[C@@H]([C@]31[C@H](O)C[C@@H](C3=C2)C)C)C
InChI	1/C25H42O4/c1-14-11-19(27)25-15(2)7-8-16(25)20-23(5,12-17(14)25)9-10-24(20,6)13-18(26)21(28)22(3,4)29/h12,14-16,18-21,26-29H,7-11,13H2,1-6H3
InChI_3D	1S/C25H42O4/c1-14-11-19(27)25-15(2)7-8-16(25)20-23(5,12-17(14)25)9-10-24(20,6)13-18(26)21(28)22(3,4)29/h12,14-16,18-21,26-29H,7-11,13H2,1-6H3/t14-,15-,16-,18-,19+,20-,21-,23+,24+,25+/m0/s1
AuxInfo	1/0/N:16,17,20,21,18,19,4,3,5,6,7,1,22,8,11,9,2,23,12,10,24,25,13,15,14,27,26,28,29/E:(3,4)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;s2s7;s3;s9;s4;s7;s1s5s10;s2s9s11s12;s6s10;s8;s11;s13;s15;;;s15;s22;s23;s20s21s24;s12;s23;s24;s25;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s26;s27;s28;s29;/rC:;-.5,-.866,0;1.309,-2.6831,0;.5,-3.2709,0;1.6691,.7431,0;2.5827,.3364,0;-1.5827,-2.0685,0;-1.4781,-1.0739,0;1,-1.732,0;1.5,-.866,0;-.309,-2.6831,0;-.6691,-2.4752,0;1,0,0;0,-1.7321,0;2.4781,-.6581,0;-3.2281,-1.0739,0;-1.184,-4.1987,0;.2882,1.5987,0;4.2281,-.6581,0;3.9692,-5.2776,0;3.0792,-6.3766,0;2.6611,-2.3985,0;2.7656,-3.393,0;2.8701,-4.3876,0;2.9747,-5.3821,0;.1399,-3.063,0;3.7601,-3.2885,0;3.8647,-4.283,0;1.9801,-5.4866,0;-.25,.433,0;1.7658,-2.4797,0;1.559,-3.1161,0;.8346,-3.6425,0;.1654,-3.6425,0;1.2646,1.037,0;1.9191,1.1762,0;2.7372,.8119,0;3.0717,.2325,0;-1.7372,-2.544,0;-2.0717,-1.9645,0;-1.5304,-.5767,0;.75,-1.299,0;1.7034,-.4093,0;-.7658,-2.4797,0;-.9191,-2.9082,0;-3.2281,-1.5739,0;-3.2281,-.5739,0;-3.7281,-1.0739,0;-.751,-4.4487,0;-1.434,-4.6317,0;-1.617,-3.9487,0;-.1686,1.3953,0;.745,1.8021,0;.0848,2.0555,0;4.2281,-.1581,0;4.7281,-.6581,0;4.2281,-1.1581,0;3.9169,-4.7803,0;4.0214,-5.7748,0;4.4664,-5.2253,0;3.5765,-6.3243,0;3.1315,-6.8739,0;2.5819,-6.4289,0;3.1583,-2.3463,0;2.1638,-2.4508,0;2.2683,-3.4453,0;2.3729,-4.4398,0;.5967,-2.8596,0;3.9635,-2.8317,0;4.068,-3.8263,0;1.7768,-5.9434,0;
Duplicates	CHEMBL5195458
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195458.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195458.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195458.sdf