CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08742 (8365)

Formula C₂₆H₃₄O₃

MW 394.55

InChIKey CEEUUHVULXTFGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 3.9051

PSA 60.69

MR 118.919

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.49474

PM7_Total_Energy_ev -4536.0981

PM7_Electronic_Energy_ev -39063.70387

PM7_Dipole_Debye 3.41504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 449.35

PM7_COSMO_Volue_cubic_ang 524.91

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -4.219

PM7_Electronigativity_ev 4.219

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 2.0731377824365245

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1-(5-hydroxy-5-methyl-hexa-1,3-diynyl)-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES C(#CC1CCC2C1(CCCC2=CC=C3C(=C)C(CC(C3)O)O)C)C#CC(C)(C)O

Canonical_SMILES O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3C#CC#CC(O)(C)C)C)/C1

InChI 1/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3

InChI_3D 1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1

AuxInfo 1/0/N:8,24,25,23,1,2,13,12,3,10,9,14,15,4,16,11,17,5,7,6,18,21,20,19,26,22,28,27,29/E:(2,3)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s5;;d5;w6;w7s9;s6;s7;s12;;s14;s13;;s3s14;s5s17;s7s15;s11s17;s16s18s20;s22;;;s4s24s25;s19;s21;s26;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s28;s29;/rC:1.8805,3.144,0;1.4738,4.0575,0;2.2871,2.2304,0;1.0672,4.9711,0;2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;0,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;.868,1.5137,0;1.7314,-5.0035,0;2.6938,1.3168,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;-.2531,5.4781,0;1.5741,6.2914,0;.6605,5.8847,0;3.203,-6.1435,0;-.8656,-4.2011,0;.2539,6.7983,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.6573,.8368,0;3.6574,.1676,0;3.1268,-.5626,0;2.4904,-.7694,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.1268,1.5668,0;3.0936,-4.412,0;1.3035,.2496,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;-.0497,5.0213,0;-.4564,5.9348,0;-.7098,5.2747,0;1.3708,6.7482,0;1.7774,5.8346,0;2.0309,6.4947,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-.2434,6.8506,0;

Duplicates DB08742

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08742.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08742.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08742.sdf

Formula	C₂₆H₃₄O₃
MW	394.55
InChIKey	CEEUUHVULXTFGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	3.9051
PSA	60.69
MR	118.919
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.49474
PM7_Total_Energy_ev	-4536.0981
PM7_Electronic_Energy_ev	-39063.70387
PM7_Dipole_Debye	3.41504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	449.35
PM7_COSMO_Volue_cubic_ang	524.91
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-4.219
PM7_Electronigativity_ev	4.219
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	2.0731377824365245
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1-(5-hydroxy-5-methyl-hexa-1,3-diynyl)-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C(#CC1CCC2C1(CCCC2=CC=C3C(=C)C(CC(C3)O)O)C)C#CC(C)(C)O
Canonical_SMILES	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3C#CC#CC(O)(C)C)C)/C1
InChI	1/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3
InChI_3D	1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1
AuxInfo	1/0/N:8,24,25,23,1,2,13,12,3,10,9,14,15,4,16,11,17,5,7,6,18,21,20,19,26,22,28,27,29/E:(2,3)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;s5;;d5;w6;w7s9;s6;s7;s12;;s14;s13;;s3s14;s5s17;s7s15;s11s17;s16s18s20;s22;;;s4s24s25;s19;s21;s26;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s28;s29;/rC:1.8805,3.144,0;1.4738,4.0575,0;2.2871,2.2304,0;1.0672,4.9711,0;2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;0,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;.868,1.5137,0;1.7314,-5.0035,0;2.6938,1.3168,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;-.2531,5.4781,0;1.5741,6.2914,0;.6605,5.8847,0;3.203,-6.1435,0;-.8656,-4.2011,0;.2539,6.7983,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.6573,.8368,0;3.6574,.1676,0;3.1268,-.5626,0;2.4904,-.7694,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.1268,1.5668,0;3.0936,-4.412,0;1.3035,.2496,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;-.0497,5.0213,0;-.4564,5.9348,0;-.7098,5.2747,0;1.3708,6.7482,0;1.7774,5.8346,0;2.0309,6.4947,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;-.2434,6.8506,0;
Duplicates	DB08742
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08742.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08742.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08742.sdf