CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184828_s0 (99519)

Formula C₂₇H₃₀O₇

MW 466.53

InChIKey GOCBWVPDSGUSDT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.4709

PSA 109.36

MR 131.35

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.10758

PM7_Total_Energy_ev -5787.90163

PM7_Electronic_Energy_ev -52609.15925

PM7_Dipole_Debye 5.24907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 466.67

PM7_COSMO_Volue_cubic_ang 562.14

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.7525718746210743

OPENEYE_Name (2~{R})-4-hydroxy-2-[1-(2-hydroxyethoxy)-1-methyl-ethyl]-6-(4-hydroxyphenyl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-5-one

SMILES c1cc(ccc1c2coc3c(c2=O)c(c4c(c3CC=C(C)C)OC(C4)C(C)(C)OCCO)O)O

Canonical_SMILES OCCOC([C@@H]1Oc2c(C1)c(O)c1c(c2CC=C(C)C)occ(c1=O)c1ccc(cc1)O)(C)C

InChI 1/C27H30O7/c1-15(2)5-10-18-25-19(13-21(34-25)27(3,4)33-12-11-28)23(30)22-24(31)20(14-32-26(18)22)16-6-8-17(29)9-7-16/h5-9,14,21,28-30H,10-13H2,1-4H3

InChI_3D 1S/C27H30O7/c1-15(2)5-10-18-25-19(13-21(34-25)27(3,4)33-12-11-28)23(30)22-24(31)20(14-32-26(18)22)16-6-8-17(29)9-7-16/h5-9,14,21,28-30H,10-13H2,1-4H3/t21-/m1/s1

AuxInfo 1/0/N:20,21,22,23,16,1,2,3,4,24,25,26,18,13,17,5,11,8,7,14,19,6,12,15,10,9,27,33,31,32,28,29,34,30/E:(1,2)(3,4)(6,7)(8,9)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s8;s7d8;s3d4;s6d7;;s5d13;s6s14;;d16;s7;s18;s17;s17;;;s8s16;;s25;s19s22s23;d15;s9s13;s10s19;s11;s12;s25;s26s27;s1;s2;s3;s4;s13;s16;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;s32;s33;/rC:-.8706,-1.4957,0;-1.7306,.0112,0;-1.7437,-1.9939,0;-2.6036,-.487,0;-.8685,-.4956,0;1.7424,-.0104,0;3.4778,-.0124,0;2.6103,1.5028,0;1.7427,.9968,0;3.483,.9962,0;-2.6146,-1.4921,0;2.6096,-.5114,0;.005,1.0056,0;;.8635,-.5044,0;2.6075,4.2528,0;3.473,4.7537,0;4.4354,-.3289,0;5.0324,.4839,0;3.472,5.7537,0;4.3396,4.2546,0;5.6735,2.3948,0;7.0042,.9017,0;2.6085,3.2528,0;8.5785,3.6442,0;7.8319,2.9789,0;6.3389,1.6482,0;.8552,-1.5044,0;.8737,1.5068,0;4.4438,1.3027,0;-3.4831,-1.9877,0;2.6085,-1.5114,0;9.325,4.3096,0;7.0854,2.3136,0;-.4385,-1.7472,0;-1.7274,.5112,0;-1.7447,-2.4939,0;-3.0346,-.2336,0;-.4274,1.2567,0;2.1742,4.5024,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;2.972,5.7532,0;3.972,5.7542,0;3.4715,6.2537,0;4.5891,4.6878,0;4.09,3.8213,0;4.7728,4.005,0;5.3002,2.0621,0;6.0468,2.7274,0;5.3408,2.7681,0;7.3775,1.2344,0;6.6309,.569,0;7.3369,.5284,0;2.1085,3.2523,0;3.1085,3.2533,0;8.2458,4.0175,0;8.9112,3.271,0;8.1646,2.6056,0;7.4993,3.3522,0;-3.4856,-2.4877,0;3.0412,-1.7619,0;9.2236,4.7992,0;

Duplicates ChEBI184828_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184828_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184828_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184828_s0.sdf

Formula	C₂₇H₃₀O₇
MW	466.53
InChIKey	GOCBWVPDSGUSDT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.4709
PSA	109.36
MR	131.35
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.10758
PM7_Total_Energy_ev	-5787.90163
PM7_Electronic_Energy_ev	-52609.15925
PM7_Dipole_Debye	5.24907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	466.67
PM7_COSMO_Volue_cubic_ang	562.14
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.7525718746210743
OPENEYE_Name	(2~{R})-4-hydroxy-2-[1-(2-hydroxyethoxy)-1-methyl-ethyl]-6-(4-hydroxyphenyl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILES	c1cc(ccc1c2coc3c(c2=O)c(c4c(c3CC=C(C)C)OC(C4)C(C)(C)OCCO)O)O
Canonical_SMILES	OCCOC([C@@H]1Oc2c(C1)c(O)c1c(c2CC=C(C)C)occ(c1=O)c1ccc(cc1)O)(C)C
InChI	1/C27H30O7/c1-15(2)5-10-18-25-19(13-21(34-25)27(3,4)33-12-11-28)23(30)22-24(31)20(14-32-26(18)22)16-6-8-17(29)9-7-16/h5-9,14,21,28-30H,10-13H2,1-4H3
InChI_3D	1S/C27H30O7/c1-15(2)5-10-18-25-19(13-21(34-25)27(3,4)33-12-11-28)23(30)22-24(31)20(14-32-26(18)22)16-6-8-17(29)9-7-16/h5-9,14,21,28-30H,10-13H2,1-4H3/t21-/m1/s1
AuxInfo	1/0/N:20,21,22,23,16,1,2,3,4,24,25,26,18,13,17,5,11,8,7,14,19,6,12,15,10,9,27,33,31,32,28,29,34,30/E:(1,2)(3,4)(6,7)(8,9)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s8;s7d8;s3d4;s6d7;;s5d13;s6s14;;d16;s7;s18;s17;s17;;;s8s16;;s25;s19s22s23;d15;s9s13;s10s19;s11;s12;s25;s26s27;s1;s2;s3;s4;s13;s16;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;s32;s33;/rC:-.8706,-1.4957,0;-1.7306,.0112,0;-1.7437,-1.9939,0;-2.6036,-.487,0;-.8685,-.4956,0;1.7424,-.0104,0;3.4778,-.0124,0;2.6103,1.5028,0;1.7427,.9968,0;3.483,.9962,0;-2.6146,-1.4921,0;2.6096,-.5114,0;.005,1.0056,0;;.8635,-.5044,0;2.6075,4.2528,0;3.473,4.7537,0;4.4354,-.3289,0;5.0324,.4839,0;3.472,5.7537,0;4.3396,4.2546,0;5.6735,2.3948,0;7.0042,.9017,0;2.6085,3.2528,0;8.5785,3.6442,0;7.8319,2.9789,0;6.3389,1.6482,0;.8552,-1.5044,0;.8737,1.5068,0;4.4438,1.3027,0;-3.4831,-1.9877,0;2.6085,-1.5114,0;9.325,4.3096,0;7.0854,2.3136,0;-.4385,-1.7472,0;-1.7274,.5112,0;-1.7447,-2.4939,0;-3.0346,-.2336,0;-.4274,1.2567,0;2.1742,4.5024,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;2.972,5.7532,0;3.972,5.7542,0;3.4715,6.2537,0;4.5891,4.6878,0;4.09,3.8213,0;4.7728,4.005,0;5.3002,2.0621,0;6.0468,2.7274,0;5.3408,2.7681,0;7.3775,1.2344,0;6.6309,.569,0;7.3369,.5284,0;2.1085,3.2523,0;3.1085,3.2533,0;8.2458,4.0175,0;8.9112,3.271,0;8.1646,2.6056,0;7.4993,3.3522,0;-3.4856,-2.4877,0;3.0412,-1.7619,0;9.2236,4.7992,0;
Duplicates	ChEBI184828_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184828_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184828_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184828_s0.sdf