CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198293 (2541206)

Formula C₂₅H₃₄O₄

MW 398.54

InChIKey VTHDEBDEQVIQGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.6285

PSA 70.67

MR 115.06

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.19419

PM7_Total_Energy_ev -4709.66331

PM7_Electronic_Energy_ev -46274.11618

PM7_Dipole_Debye 4.01817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 386.92

PM7_COSMO_Volue_cubic_ang 506.27

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 2.897147557083231

OPENEYE_Name (1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},10~{E},14~{R})-10-(2-furylmethylene)-3,6-dihydroxy-2,4,7,14-tetramethyl-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one

SMILES c1cc(oc1)C=C2C(=O)C3C4(C2)CCC(C3(C(CC(C(C4C)O)(C=C)C)O)C)C

Canonical_SMILES C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)/C(=C/c1ccco1)/C3

InChI 1/C25H34O4/c1-6-23(4)14-19(26)24(5)15(2)9-10-25(16(3)22(23)28)13-17(20(27)21(24)25)12-18-8-7-11-29-18/h6-8,11-12,15-16,19,21-22,26,28H,1,9-10,13-14H2,2-5H3

InChI_3D 1S/C25H34O4/c1-6-23(4)14-19(26)24(5)15(2)9-10-25(16(3)22(23)28)13-17(20(27)21(24)25)12-18-8-7-11-29-18/h6-8,11-12,15-16,19,21-22,26,28H,1,9-10,13-14H2,2-5H3/b17-12+/t15-,16+,19-,21+,22+,23-,24+,25+/m1/s1

AuxInfo 1/0/N:7,22,23,24,25,9,1,2,11,12,3,8,10,13,15,16,5,4,17,6,14,18,19,21,20,28,26,29,27/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s4w5;d7;s5;;s11;;s6;s11;;s13;s16;s9s13s18;s10s12s14s16;s14s15s17;s15;s16;s19;s21;d6;s3s4;s17;s18;s1;s2;s3;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s29;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.4741,2.2373,0;1.7705,3.021,0;5.3061,8.1875,0;2.2648,1.2595,0;4.3911,7.784,0;3.4366,2.6643,0;3.6709,5.4698,0;3.9966,4.4634,0;3.2171,6.4283,0;2.2985,3.9321,0;2.6412,5.6874,0;4.256,4.0846,0;2.2461,6.0004,0;4.6351,5.0715,0;4.202,6.0442,0;3.3282,3.7117,0;1.9727,4.9384,0;1.1541,6.6099,0;5.994,3.8801,0;5.19,6.1989,0;.2236,4.885,0;.7759,2.918,0;.5008,1.5426,0;1.9108,7.718,0;5.9952,6.1726,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;5.3601,8.6846,0;5.7096,7.8922,0;2.6359,.9244,0;3.9877,8.0793,0;3.9258,2.7676,0;3.5905,2.1886,0;3.6881,5.9695,0;4.1661,5.5392,0;4.4377,4.6987,0;4.3059,4.0706,0;2.9041,6.8182,0;3.5129,6.8314,0;2.6335,4.3033,0;2.8275,6.1514,0;4.322,3.589,0;1.7463,6.0152,0;5.0395,4.7775,0;.8905,6.1849,0;1.4176,7.0348,0;.7291,6.8734,0;6.0524,4.3767,0;5.9356,3.3835,0;6.4906,3.8217,0;5.1127,6.6929,0;5.2673,5.7049,0;5.684,6.2762,0;.2388,4.3852,0;.2083,5.3847,0;-.2762,4.8697,0;2.2879,8.0463,0;6.462,5.9934,0;

Duplicates CHEMBL5198293

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198293.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198293.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198293.sdf

Formula	C₂₅H₃₄O₄
MW	398.54
InChIKey	VTHDEBDEQVIQGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.6285
PSA	70.67
MR	115.06
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.19419
PM7_Total_Energy_ev	-4709.66331
PM7_Electronic_Energy_ev	-46274.11618
PM7_Dipole_Debye	4.01817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	386.92
PM7_COSMO_Volue_cubic_ang	506.27
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	2.897147557083231
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},10~{E},14~{R})-10-(2-furylmethylene)-3,6-dihydroxy-2,4,7,14-tetramethyl-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one
SMILES	c1cc(oc1)C=C2C(=O)C3C4(C2)CCC(C3(C(CC(C(C4C)O)(C=C)C)O)C)C
Canonical_SMILES	C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)/C(=C/c1ccco1)/C3
InChI	1/C25H34O4/c1-6-23(4)14-19(26)24(5)15(2)9-10-25(16(3)22(23)28)13-17(20(27)21(24)25)12-18-8-7-11-29-18/h6-8,11-12,15-16,19,21-22,26,28H,1,9-10,13-14H2,2-5H3
InChI_3D	1S/C25H34O4/c1-6-23(4)14-19(26)24(5)15(2)9-10-25(16(3)22(23)28)13-17(20(27)21(24)25)12-18-8-7-11-29-18/h6-8,11-12,15-16,19,21-22,26,28H,1,9-10,13-14H2,2-5H3/b17-12+/t15-,16+,19-,21+,22+,23-,24+,25+/m1/s1
AuxInfo	1/0/N:7,22,23,24,25,9,1,2,11,12,3,8,10,13,15,16,5,4,17,6,14,18,19,21,20,28,26,29,27/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s4w5;d7;s5;;s11;;s6;s11;;s13;s16;s9s13s18;s10s12s14s16;s14s15s17;s15;s16;s19;s21;d6;s3s4;s17;s18;s1;s2;s3;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s29;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.4741,2.2373,0;1.7705,3.021,0;5.3061,8.1875,0;2.2648,1.2595,0;4.3911,7.784,0;3.4366,2.6643,0;3.6709,5.4698,0;3.9966,4.4634,0;3.2171,6.4283,0;2.2985,3.9321,0;2.6412,5.6874,0;4.256,4.0846,0;2.2461,6.0004,0;4.6351,5.0715,0;4.202,6.0442,0;3.3282,3.7117,0;1.9727,4.9384,0;1.1541,6.6099,0;5.994,3.8801,0;5.19,6.1989,0;.2236,4.885,0;.7759,2.918,0;.5008,1.5426,0;1.9108,7.718,0;5.9952,6.1726,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;5.3601,8.6846,0;5.7096,7.8922,0;2.6359,.9244,0;3.9877,8.0793,0;3.9258,2.7676,0;3.5905,2.1886,0;3.6881,5.9695,0;4.1661,5.5392,0;4.4377,4.6987,0;4.3059,4.0706,0;2.9041,6.8182,0;3.5129,6.8314,0;2.6335,4.3033,0;2.8275,6.1514,0;4.322,3.589,0;1.7463,6.0152,0;5.0395,4.7775,0;.8905,6.1849,0;1.4176,7.0348,0;.7291,6.8734,0;6.0524,4.3767,0;5.9356,3.3835,0;6.4906,3.8217,0;5.1127,6.6929,0;5.2673,5.7049,0;5.684,6.2762,0;.2388,4.3852,0;.2083,5.3847,0;-.2762,4.8697,0;2.2879,8.0463,0;6.462,5.9934,0;
Duplicates	CHEMBL5198293
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198293.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198293.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198293.sdf