CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185730 (100327)

Formula C₂₃H₂₈O₄

MW 368.47

InChIKey QYAYIWOQUZDATC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 5.4238

PSA 36.92

MR 107.676

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.58715

PM7_Total_Energy_ev -4382.99982

PM7_Electronic_Energy_ev -38028.7554

PM7_Dipole_Debye 2.61904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev 0.158

PM7_COSMO_Area_square_ang 395.2

PM7_COSMO_Volue_cubic_ang 472.36

PM7_Electron_Affinity_ev -0.158

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 8.771

PM7_Global_Hardness_ev 4.3855

PM7_Global_Softness_ev 0.22802417056207958

PM7_Chemical_Potential_ev -4.2275

PM7_Electronigativity_ev 4.2275

PM7_Back_Donation_Energy_ev -1.096375

PM7_Electrophilicity_ev 2.037596197696956

OPENEYE_Name (2~{S},4~{R})-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-chromane

SMILES c1ccc(cc1)C2CC(c3c(c(c(cc3OC)OC)CC=C(C)C)O2)OC

Canonical_SMILES COc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](C[C@H]2OC)c1ccccc1

InChI 1/C23H28O4/c1-15(2)11-12-17-19(24-3)14-21(26-5)22-20(25-4)13-18(27-23(17)22)16-9-7-6-8-10-16/h6-11,14,18,20H,12-13H2,1-5H3

InChI_3D 1S/C23H28O4/c1-15(2)11-12-17-19(24-3)14-21(26-5)22-20(25-4)13-18(27-23(17)22)16-9-7-6-8-10-16/h6-11,14,18,20H,12-13H2,1-5H3/t18-,20+/m0/s1

AuxInfo 1/0/N:18,19,21,22,20,1,2,3,4,5,13,23,15,6,14,7,9,16,12,17,11,8,10,26,27,25,24/E:(1,2)(7,8)(9,10)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;d13;;s7s15;s8s15;s14;s14;;;;s9s13;s10s16;s11s20;s12s21;s17s22;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8648,3.5132,0;.0007,5.0135,0;1.7329,-2.7483,0;-2.3827,1.3736,0;4.3635,-2.6154,0;.8676,2.5138,0;2.6052,1.5109,0;.8671,-2.2478,0;-1.5182,1.8762,0;3.7232,-1.8474,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;4.7476,-2.2953,0;3.9795,-2.9356,0;4.6837,-2.9995,0;1.3676,2.514,0;.3676,2.5136,0;

Duplicates ChEBI185730

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185730.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185730.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185730.sdf

Formula	C₂₃H₂₈O₄
MW	368.47
InChIKey	QYAYIWOQUZDATC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	5.4238
PSA	36.92
MR	107.676
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.58715
PM7_Total_Energy_ev	-4382.99982
PM7_Electronic_Energy_ev	-38028.7554
PM7_Dipole_Debye	2.61904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	0.158
PM7_COSMO_Area_square_ang	395.2
PM7_COSMO_Volue_cubic_ang	472.36
PM7_Electron_Affinity_ev	-0.158
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	8.771
PM7_Global_Hardness_ev	4.3855
PM7_Global_Softness_ev	0.22802417056207958
PM7_Chemical_Potential_ev	-4.2275
PM7_Electronigativity_ev	4.2275
PM7_Back_Donation_Energy_ev	-1.096375
PM7_Electrophilicity_ev	2.037596197696956
OPENEYE_Name	(2~{S},4~{R})-4,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-chromane
SMILES	c1ccc(cc1)C2CC(c3c(c(c(cc3OC)OC)CC=C(C)C)O2)OC
Canonical_SMILES	COc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](C[C@H]2OC)c1ccccc1
InChI	1/C23H28O4/c1-15(2)11-12-17-19(24-3)14-21(26-5)22-20(25-4)13-18(27-23(17)22)16-9-7-6-8-10-16/h6-11,14,18,20H,12-13H2,1-5H3
InChI_3D	1S/C23H28O4/c1-15(2)11-12-17-19(24-3)14-21(26-5)22-20(25-4)13-18(27-23(17)22)16-9-7-6-8-10-16/h6-11,14,18,20H,12-13H2,1-5H3/t18-,20+/m0/s1
AuxInfo	1/0/N:18,19,21,22,20,1,2,3,4,5,13,23,15,6,14,7,9,16,12,17,11,8,10,26,27,25,24/E:(1,2)(7,8)(9,10)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;d13;;s7s15;s8s15;s14;s14;;;;s9s13;s10s16;s11s20;s12s21;s17s22;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.8648,3.5132,0;.0007,5.0135,0;1.7329,-2.7483,0;-2.3827,1.3736,0;4.3635,-2.6154,0;.8676,2.5138,0;2.6052,1.5109,0;.8671,-2.2478,0;-1.5182,1.8762,0;3.7232,-1.8474,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;4.7476,-2.2953,0;3.9795,-2.9356,0;4.6837,-2.9995,0;1.3676,2.514,0;.3676,2.5136,0;
Duplicates	ChEBI185730
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185730.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185730.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185730.sdf