CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186157_s0 (100709)

Formula C₂₆H₃₀O₄

MW 406.52

InChIKey OFTVQUQKDYNGED-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 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 6.0279

PSA 47.92

MR 120.606

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.38618

PM7_Total_Energy_ev -4778.93794

PM7_Electronic_Energy_ev -44166.56477

PM7_Dipole_Debye 2.15797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev 0.198

PM7_COSMO_Area_square_ang 416.11

PM7_COSMO_Volue_cubic_ang 518.93

PM7_Electron_Affinity_ev -0.198

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -4.211

PM7_Electronigativity_ev 4.211

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 2.0109459061011568

OPENEYE_Name (6~{a}~{S},11~{a}~{S})-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6~{a},11~{a}-dihydro-6~{H}-benzofuro[3,2-c]chromen-3-ol

SMILES c1cc(c(c2c1C3COc4cc(c(cc4C3O2)CC=C(C)C)O)CC=C(C)C)OC

Canonical_SMILES COc1ccc2c(c1CC=C(C)C)O[C@H]1[C@@H]2COc2c1cc(CC=C(C)C)c(c2)O

InChI 1/C26H30O4/c1-15(2)6-8-17-12-20-24(13-22(17)27)29-14-21-18-10-11-23(28-5)19(9-7-16(3)4)25(18)30-26(20)21/h6-7,10-13,21,26-27H,8-9,14H2,1-5H3

InChI_3D 1S/C26H30O4/c1-15(2)6-8-17-12-20-24(13-22(17)27)29-14-21-18-10-11-23(28-5)19(9-7-16(3)4)25(18)30-26(20)21/h6-7,10-13,21,26-27H,8-9,14H2,1-5H3/t21-,26-/m1/s1

AuxInfo 1/0/N:20,21,22,23,24,13,14,25,26,1,2,3,4,17,15,16,7,5,8,6,18,12,11,9,10,19,29,30,27,28/E:(1,2)(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;;d4s6;d5s8;s2d8;s4d7;;;d13;d14;;s5s17;s6s18;s15;s15;s16;s16;;s7s13;s8s14;s9s17;s10s19;s12;s11s24;s1;s2;s3;s4;s13;s14;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;/rC:-5.2332,-3.0344,0;-6.1086,-2.5318,0;-1.7411,-.0096,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-.8777,.4982,0;-5.232,-1.0097,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;-6.1103,-1.5144,0;;-.8931,2.4981,0;-5.2281,.9903,0;-.0309,3.0048,0;-6.0931,1.492,0;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-.0386,4.0048,0;.8389,2.5115,0;-6.0912,2.492,0;-6.9601,.9937,0;-7.8424,-1.5141,0;-.8854,1.4982,0;-5.23,-.0097,0;-.8564,-2.5285,0;-3.489,-1.0017,0;.8633,.5048,0;-6.9762,-1.0142,0;-5.2325,-3.5344,0;-6.5411,-2.7827,0;-2.1758,.2374,0;.4376,-1.2537,0;-1.328,2.7448,0;-4.7946,1.2394,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.1094,-2.5287,0;-2.607,-1.0147,0;-.5386,4.0009,0;.4614,4.0086,0;-.0425,4.5047,0;1.0856,2.9464,0;.5923,2.0765,0;1.2738,2.2648,0;-5.5912,2.491,0;-6.0902,2.992,0;-6.5912,2.493,0;-7.2093,1.4272,0;-6.711,.5602,0;-7.3936,.7445,0;-7.5924,-1.9471,0;-8.0923,-1.081,0;-8.2754,-1.764,0;-.3854,1.502,0;-1.3854,1.4943,0;-4.73,-.0107,0;-5.73,-.0087,0;.8605,1.0048,0;

Duplicates ChEBI186157_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186157_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186157_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186157_s0.sdf

Formula	C₂₆H₃₀O₄
MW	406.52
InChIKey	OFTVQUQKDYNGED-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	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	6.0279
PSA	47.92
MR	120.606
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.38618
PM7_Total_Energy_ev	-4778.93794
PM7_Electronic_Energy_ev	-44166.56477
PM7_Dipole_Debye	2.15797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	0.198
PM7_COSMO_Area_square_ang	416.11
PM7_COSMO_Volue_cubic_ang	518.93
PM7_Electron_Affinity_ev	-0.198
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-4.211
PM7_Electronigativity_ev	4.211
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	2.0109459061011568
OPENEYE_Name	(6~{a}~{S},11~{a}~{S})-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6~{a},11~{a}-dihydro-6~{H}-benzofuro[3,2-c]chromen-3-ol
SMILES	c1cc(c(c2c1C3COc4cc(c(cc4C3O2)CC=C(C)C)O)CC=C(C)C)OC
Canonical_SMILES	COc1ccc2c(c1CC=C(C)C)O[C@H]1[C@@H]2COc2c1cc(CC=C(C)C)c(c2)O
InChI	1/C26H30O4/c1-15(2)6-8-17-12-20-24(13-22(17)27)29-14-21-18-10-11-23(28-5)19(9-7-16(3)4)25(18)30-26(20)21/h6-7,10-13,21,26-27H,8-9,14H2,1-5H3
InChI_3D	1S/C26H30O4/c1-15(2)6-8-17-12-20-24(13-22(17)27)29-14-21-18-10-11-23(28-5)19(9-7-16(3)4)25(18)30-26(20)21/h6-7,10-13,21,26-27H,8-9,14H2,1-5H3/t21-,26-/m1/s1
AuxInfo	1/0/N:20,21,22,23,24,13,14,25,26,1,2,3,4,17,15,16,7,5,8,6,18,12,11,9,10,19,29,30,27,28/E:(1,2)(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;;d4s6;d5s8;s2d8;s4d7;;;d13;d14;;s5s17;s6s18;s15;s15;s16;s16;;s7s13;s8s14;s9s17;s10s19;s12;s11s24;s1;s2;s3;s4;s13;s14;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;/rC:-5.2332,-3.0344,0;-6.1086,-2.5318,0;-1.7411,-.0096,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-.8777,.4982,0;-5.232,-1.0097,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;-6.1103,-1.5144,0;;-.8931,2.4981,0;-5.2281,.9903,0;-.0309,3.0048,0;-6.0931,1.492,0;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-.0386,4.0048,0;.8389,2.5115,0;-6.0912,2.492,0;-6.9601,.9937,0;-7.8424,-1.5141,0;-.8854,1.4982,0;-5.23,-.0097,0;-.8564,-2.5285,0;-3.489,-1.0017,0;.8633,.5048,0;-6.9762,-1.0142,0;-5.2325,-3.5344,0;-6.5411,-2.7827,0;-2.1758,.2374,0;.4376,-1.2537,0;-1.328,2.7448,0;-4.7946,1.2394,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.1094,-2.5287,0;-2.607,-1.0147,0;-.5386,4.0009,0;.4614,4.0086,0;-.0425,4.5047,0;1.0856,2.9464,0;.5923,2.0765,0;1.2738,2.2648,0;-5.5912,2.491,0;-6.0902,2.992,0;-6.5912,2.493,0;-7.2093,1.4272,0;-6.711,.5602,0;-7.3936,.7445,0;-7.5924,-1.9471,0;-8.0923,-1.081,0;-8.2754,-1.764,0;-.3854,1.502,0;-1.3854,1.4943,0;-4.73,-.0107,0;-5.73,-.0087,0;.8605,1.0048,0;
Duplicates	ChEBI186157_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186157_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186157_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186157_s0.sdf