CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187501 (101924)

Formula C₂₆H₃₀O₄

MW 406.52

InChIKey HQPBWCKPGXUXIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 5.6831

PSA 55.76

MR 119.696

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.23266

PM7_Total_Energy_ev -4779.40335

PM7_Electronic_Energy_ev -44202.56012

PM7_Dipole_Debye 6.28157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.028

PM7_LUMO_Energy_ev 0.027

PM7_COSMO_Area_square_ang 419.2

PM7_COSMO_Volue_cubic_ang 517.09

PM7_Electron_Affinity_ev -0.027

PM7_Ionization_Energy_ev 9.028

PM7_Energy_Gap_ev 9.055

PM7_Global_Hardness_ev 4.5275

PM7_Global_Softness_ev 0.22087244616234125

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -1.131875

PM7_Electrophilicity_ev 2.236830508006626

OPENEYE_Name 1-[(5~{a}~{S},8~{S},9~{a}~{S})-3-hydroxy-8-isopropyl-1-methoxy-5~{a}-methyl-9,9~{a}-dihydro-8~{H}-dibenzofuran-4-yl]-3-phenyl-propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2c3c(c(cc2O)OC)C4CC(C=CC4(O3)C)C(C)C

Canonical_SMILES COc1cc(O)c(c2c1[C@@H]1C[C@H](C=C[C@@]1(O2)C)C(C)C)C(=O)CCc1ccccc1

InChI 1/C26H30O4/c1-16(2)18-12-13-26(3)19(14-18)23-22(29-4)15-21(28)24(25(23)30-26)20(27)11-10-17-8-6-5-7-9-17/h5-9,12-13,15-16,18-19,28H,10-11,14H2,1-4H3

InChI_3D 1S/C26H30O4/c1-16(2)18-12-13-26(3)19(14-18)23-22(29-4)15-21(28)24(25(23)30-26)20(27)11-10-17-8-6-5-7-9-17/h5-9,12-13,15-16,18-19,28H,10-11,14H2,1-4H3/t18-,19-,26-/m0/s1

AuxInfo 1/0/N:21,22,20,23,1,2,3,4,5,24,25,13,14,16,6,26,9,18,17,15,11,12,8,7,10,19,27,29,30,28/E:(1,2)(6,7)(8,9)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d7s8;d6s7;s6d8;;d13;s7;;s8s16;s13s16;s14s17;s19;;;;s9;s15s24;s18s21s22;d15;s10s19;s11;s12s23;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;/rC:-4.519,2.767,0;-3.8475,3.508,0;-4.2186,1.8132,0;-2.8655,3.293,0;-3.2367,1.5981,0;.3065,-.9587,0;.6786,.7423,0;1.9631,-.4291,0;-2.5551,2.337,0;1.6566,.5296,0;;1.2916,-1.175,0;4.9434,-.0258,0;4.2719,.7349,0;.3754,1.6952,0;3.631,-1.1862,0;2.9631,-.4326,0;4.6229,-.9863,0;3.2835,.528,0;3.6503,2.2391,0;5.464,-2.1232,0;6.6009,-1.282,0;.9259,-2.868,0;-1.5783,2.1231,0;-.6014,1.9091,0;5.6119,-1.1342,0;1.0491,2.4343,0;2.4666,1.122,0;-.9769,.2139,0;1.5975,-2.1271,0;-5.0074,2.874,0;-3.9997,3.9842,0;-4.556,1.4441,0;-2.5298,3.6635,0;-3.0865,1.1212,0;-.0302,-1.3284,0;5.4334,.0738,0;4.4295,1.2094,0;3.8138,-1.6516,0;3.2047,-1.4474,0;3.453,-.3325,0;4.6355,-1.4861,0;3.1614,2.3439,0;4.1392,2.1343,0;3.7551,2.728,0;5.9585,-2.1971,0;4.9695,-2.0492,0;5.3901,-2.6177,0;6.6749,-.7875,0;6.527,-1.7765,0;7.0954,-1.356,0;.5554,-2.5322,0;1.2963,-3.2038,0;.5901,-3.2385,0;-1.4713,2.6115,0;-1.6852,1.6346,0;-.7084,1.4207,0;-.4945,2.3976,0;5.6858,-.6397,0;-1.3137,-.1556,0;

Duplicates ChEBI187501

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187501.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187501.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187501.sdf

Formula	C₂₆H₃₀O₄
MW	406.52
InChIKey	HQPBWCKPGXUXIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	5.6831
PSA	55.76
MR	119.696
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.23266
PM7_Total_Energy_ev	-4779.40335
PM7_Electronic_Energy_ev	-44202.56012
PM7_Dipole_Debye	6.28157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.028
PM7_LUMO_Energy_ev	0.027
PM7_COSMO_Area_square_ang	419.2
PM7_COSMO_Volue_cubic_ang	517.09
PM7_Electron_Affinity_ev	-0.027
PM7_Ionization_Energy_ev	9.028
PM7_Energy_Gap_ev	9.055
PM7_Global_Hardness_ev	4.5275
PM7_Global_Softness_ev	0.22087244616234125
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-1.131875
PM7_Electrophilicity_ev	2.236830508006626
OPENEYE_Name	1-[(5~{a}~{S},8~{S},9~{a}~{S})-3-hydroxy-8-isopropyl-1-methoxy-5~{a}-methyl-9,9~{a}-dihydro-8~{H}-dibenzofuran-4-yl]-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c3c(c(cc2O)OC)C4CC(C=CC4(O3)C)C(C)C
Canonical_SMILES	COc1cc(O)c(c2c1[C@@H]1C[C@H](C=C[C@@]1(O2)C)C(C)C)C(=O)CCc1ccccc1
InChI	1/C26H30O4/c1-16(2)18-12-13-26(3)19(14-18)23-22(29-4)15-21(28)24(25(23)30-26)20(27)11-10-17-8-6-5-7-9-17/h5-9,12-13,15-16,18-19,28H,10-11,14H2,1-4H3
InChI_3D	1S/C26H30O4/c1-16(2)18-12-13-26(3)19(14-18)23-22(29-4)15-21(28)24(25(23)30-26)20(27)11-10-17-8-6-5-7-9-17/h5-9,12-13,15-16,18-19,28H,10-11,14H2,1-4H3/t18-,19-,26-/m0/s1
AuxInfo	1/0/N:21,22,20,23,1,2,3,4,5,24,25,13,14,16,6,26,9,18,17,15,11,12,8,7,10,19,27,29,30,28/E:(1,2)(6,7)(8,9)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d7s8;d6s7;s6d8;;d13;s7;;s8s16;s13s16;s14s17;s19;;;;s9;s15s24;s18s21s22;d15;s10s19;s11;s12s23;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;/rC:-4.519,2.767,0;-3.8475,3.508,0;-4.2186,1.8132,0;-2.8655,3.293,0;-3.2367,1.5981,0;.3065,-.9587,0;.6786,.7423,0;1.9631,-.4291,0;-2.5551,2.337,0;1.6566,.5296,0;;1.2916,-1.175,0;4.9434,-.0258,0;4.2719,.7349,0;.3754,1.6952,0;3.631,-1.1862,0;2.9631,-.4326,0;4.6229,-.9863,0;3.2835,.528,0;3.6503,2.2391,0;5.464,-2.1232,0;6.6009,-1.282,0;.9259,-2.868,0;-1.5783,2.1231,0;-.6014,1.9091,0;5.6119,-1.1342,0;1.0491,2.4343,0;2.4666,1.122,0;-.9769,.2139,0;1.5975,-2.1271,0;-5.0074,2.874,0;-3.9997,3.9842,0;-4.556,1.4441,0;-2.5298,3.6635,0;-3.0865,1.1212,0;-.0302,-1.3284,0;5.4334,.0738,0;4.4295,1.2094,0;3.8138,-1.6516,0;3.2047,-1.4474,0;3.453,-.3325,0;4.6355,-1.4861,0;3.1614,2.3439,0;4.1392,2.1343,0;3.7551,2.728,0;5.9585,-2.1971,0;4.9695,-2.0492,0;5.3901,-2.6177,0;6.6749,-.7875,0;6.527,-1.7765,0;7.0954,-1.356,0;.5554,-2.5322,0;1.2963,-3.2038,0;.5901,-3.2385,0;-1.4713,2.6115,0;-1.6852,1.6346,0;-.7084,1.4207,0;-.4945,2.3976,0;5.6858,-.6397,0;-1.3137,-.1556,0;
Duplicates	ChEBI187501
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187501.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187501.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187501.sdf