CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194566 (107737)

Formula C₂₅H₄₂O₅

MW 422.6

InChIKey FNQCDBBIWXCSFD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 3.6828

PSA 86.99

MR 117.861

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.92985

PM7_Total_Energy_ev -5115.77383

PM7_Electronic_Energy_ev -51340.29964

PM7_Dipole_Debye 2.52675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.141

PM7_LUMO_Energy_ev 1.142

PM7_COSMO_Area_square_ang 419.43

PM7_COSMO_Volue_cubic_ang 549.33

PM7_Electron_Affinity_ev -1.142

PM7_Ionization_Energy_ev 10.141

PM7_Energy_Gap_ev 11.283

PM7_Global_Hardness_ev 5.6415

PM7_Global_Softness_ev 0.17725782150137376

PM7_Chemical_Potential_ev -4.4995

PM7_Electronigativity_ev 4.4995

PM7_Back_Donation_Energy_ev -1.410375

PM7_Electrophilicity_ev 1.7943366347602587

OPENEYE_Name [(1~{S},2~{R},6~{R},7~{S},8~{R},10~{S},12~{R},13~{S})-8,12-dihydroxy-12-(hydroxymethyl)-2,6-dimethyl-6-tetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadecanyl]methyl 3-methylbutanoate

SMILES C(=O)(CC(C)C)OCC1(CCCC2(C1C(CC3C24CCC(C4)C(C3)(CO)O)O)C)C

Canonical_SMILES OC[C@@]1(O)C[C@@H]2C[C@@H](O)[C@H]3[C@@]([C@]42C[C@@H]1CC4)(C)CCC[C@@]3(C)COC(=O)CC(C)C

InChI 1/C25H42O5/c1-16(2)10-20(28)30-15-22(3)7-5-8-23(4)21(22)19(27)11-18-13-25(29,14-26)17-6-9-24(18,23)12-17/h16-19,21,26-27,29H,5-15H2,1-4H3

InChI_3D 1S/C25H42O5/c1-16(2)10-20(28)30-15-22(3)7-5-8-23(4)21(22)19(27)11-18-13-25(29,14-26)17-6-9-24(18,23)12-17/h16-19,21,26-27,29H,5-15H2,1-4H3/t17-,18-,19+,21+,22-,23+,24-,25-/m0/s1

AuxInfo 1/0/N:20,21,19,18,2,3,6,5,4,22,7,8,9,24,23,25,10,11,13,1,12,16,15,14,17,29,27,26,28,30/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;;;s3s8;s7s9;;s7s12;s4s8s11;s5s12s14;s6s12;s9s10;s15;s16;;;s1;s16;s17;s20s21s22;d1;s13;s17;s24;s1s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;/rC:1.2645,-3.3656,0;-.4946,.8763,0;.5803,3.9734,0;.5753,2.9676,0;.0192,1.7409,0;;3.0396,1.726,0;2.1257,3.4066,0;3.0312,3.4633,0;1.5252,4.3352,0;2.5311,2.5971,0;1.5145,.8545,0;2.5284,.8448,0;1.5197,2.5971,0;1.0199,1.731,0;1.0083,-.012,0;2.5311,4.3352,0;.5114,.87,0;1.9454,-.3609,0;1.8813,-5.5149,0;.7151,-6.3149,0;1.0814,-4.3487,0;.6878,-1.7324,0;2.2288,6.0589,0;.8982,-5.3318,0;2.2074,-3.0327,0;4.1701,.2388,0;4.1767,4.9306,0;2.0561,7.0439,0;.5047,-2.7155,0;-.881,.559,0;-.8739,1.2021,0;.0838,3.9143,0;.4604,4.4588,0;.4512,2.4833,0;.0794,3.0314,0;-.4486,1.9174,0;.1113,2.2323,0;.0813,-.4933,0;-.4716,-.1661,0;3.4218,2.0483,0;3.4227,1.4047,0;2.5107,3.7257,0;2.4879,3.0619,0;3.4148,3.784,0;3.4139,3.1415,0;1.4343,4.8269,0;2.2821,2.1635,0;1.7687,1.2851,0;2.4381,.353,0;.9419,.6157,0;.0809,1.1242,0;.2571,.4394,0;2.1199,.1076,0;2.414,-.5354,0;1.771,-.8295,0;1.9729,-5.0234,0;1.7898,-6.0065,0;2.3729,-5.6065,0;1.2066,-6.4065,0;.2236,-6.2233,0;.6235,-6.8064,0;1.5729,-4.4403,0;.5898,-4.2572,0;1.1794,-1.824,0;.1963,-1.6408,0;1.7364,5.9725,0;2.7213,6.1453,0;.4067,-5.2402,0;4.2547,-.254,0;4.2644,5.4229,0;1.5864,7.2153,0;

Duplicates ChEBI194566

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194566.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194566.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194566.sdf

Formula	C₂₅H₄₂O₅
MW	422.6
InChIKey	FNQCDBBIWXCSFD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	3.6828
PSA	86.99
MR	117.861
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.92985
PM7_Total_Energy_ev	-5115.77383
PM7_Electronic_Energy_ev	-51340.29964
PM7_Dipole_Debye	2.52675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.141
PM7_LUMO_Energy_ev	1.142
PM7_COSMO_Area_square_ang	419.43
PM7_COSMO_Volue_cubic_ang	549.33
PM7_Electron_Affinity_ev	-1.142
PM7_Ionization_Energy_ev	10.141
PM7_Energy_Gap_ev	11.283
PM7_Global_Hardness_ev	5.6415
PM7_Global_Softness_ev	0.17725782150137376
PM7_Chemical_Potential_ev	-4.4995
PM7_Electronigativity_ev	4.4995
PM7_Back_Donation_Energy_ev	-1.410375
PM7_Electrophilicity_ev	1.7943366347602587
OPENEYE_Name	[(1~{S},2~{R},6~{R},7~{S},8~{R},10~{S},12~{R},13~{S})-8,12-dihydroxy-12-(hydroxymethyl)-2,6-dimethyl-6-tetracyclo[11.2.1.0^{1,10}.0^{2,7}]hexadecanyl]methyl 3-methylbutanoate
SMILES	C(=O)(CC(C)C)OCC1(CCCC2(C1C(CC3C24CCC(C4)C(C3)(CO)O)O)C)C
Canonical_SMILES	OC[C@@]1(O)C[C@@H]2C[C@@H](O)[C@H]3[C@@]([C@]42C[C@@H]1CC4)(C)CCC[C@@]3(C)COC(=O)CC(C)C
InChI	1/C25H42O5/c1-16(2)10-20(28)30-15-22(3)7-5-8-23(4)21(22)19(27)11-18-13-25(29,14-26)17-6-9-24(18,23)12-17/h16-19,21,26-27,29H,5-15H2,1-4H3
InChI_3D	1S/C25H42O5/c1-16(2)10-20(28)30-15-22(3)7-5-8-23(4)21(22)19(27)11-18-13-25(29,14-26)17-6-9-24(18,23)12-17/h16-19,21,26-27,29H,5-15H2,1-4H3/t17-,18-,19+,21+,22-,23+,24-,25-/m0/s1
AuxInfo	1/0/N:20,21,19,18,2,3,6,5,4,22,7,8,9,24,23,25,10,11,13,1,12,16,15,14,17,29,27,26,28,30/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;;;s3s8;s7s9;;s7s12;s4s8s11;s5s12s14;s6s12;s9s10;s15;s16;;;s1;s16;s17;s20s21s22;d1;s13;s17;s24;s1s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;/rC:1.2645,-3.3656,0;-.4946,.8763,0;.5803,3.9734,0;.5753,2.9676,0;.0192,1.7409,0;;3.0396,1.726,0;2.1257,3.4066,0;3.0312,3.4633,0;1.5252,4.3352,0;2.5311,2.5971,0;1.5145,.8545,0;2.5284,.8448,0;1.5197,2.5971,0;1.0199,1.731,0;1.0083,-.012,0;2.5311,4.3352,0;.5114,.87,0;1.9454,-.3609,0;1.8813,-5.5149,0;.7151,-6.3149,0;1.0814,-4.3487,0;.6878,-1.7324,0;2.2288,6.0589,0;.8982,-5.3318,0;2.2074,-3.0327,0;4.1701,.2388,0;4.1767,4.9306,0;2.0561,7.0439,0;.5047,-2.7155,0;-.881,.559,0;-.8739,1.2021,0;.0838,3.9143,0;.4604,4.4588,0;.4512,2.4833,0;.0794,3.0314,0;-.4486,1.9174,0;.1113,2.2323,0;.0813,-.4933,0;-.4716,-.1661,0;3.4218,2.0483,0;3.4227,1.4047,0;2.5107,3.7257,0;2.4879,3.0619,0;3.4148,3.784,0;3.4139,3.1415,0;1.4343,4.8269,0;2.2821,2.1635,0;1.7687,1.2851,0;2.4381,.353,0;.9419,.6157,0;.0809,1.1242,0;.2571,.4394,0;2.1199,.1076,0;2.414,-.5354,0;1.771,-.8295,0;1.9729,-5.0234,0;1.7898,-6.0065,0;2.3729,-5.6065,0;1.2066,-6.4065,0;.2236,-6.2233,0;.6235,-6.8064,0;1.5729,-4.4403,0;.5898,-4.2572,0;1.1794,-1.824,0;.1963,-1.6408,0;1.7364,5.9725,0;2.7213,6.1453,0;.4067,-5.2402,0;4.2547,-.254,0;4.2644,5.4229,0;1.5864,7.2153,0;
Duplicates	ChEBI194566
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194566.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194566.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194566.sdf