CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177851 (94094)

Formula C₂₅H₂₈O₄

MW 392.49

InChIKey CUFAXDWQDQQKFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 5.8217

PSA 66.76

MR 116.988

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.6577

PM7_Total_Energy_ev -4629.88199

PM7_Electronic_Energy_ev -41151.5461

PM7_Dipole_Debye 2.19649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 395.92

PM7_COSMO_Volue_cubic_ang 503.36

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 2.6372306556237692

OPENEYE_Name (2~{S})-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(c(c2c1C(=O)CC(O2)c3ccc(c(c3)CC=C(C)C)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O)C

InChI 1/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3

InChI_3D 1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1

AuxInfo 1/0/N:20,21,22,23,14,15,24,2,25,1,4,3,5,18,16,17,8,7,9,6,11,12,13,19,10,28,29,26,27/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;s5;;d6s9;s4d8;s3d9;s6;;;d14;d15;s13;s7s18;s16;s16;s17;s17;s8s14;s9s15;d13;s10s19;s11;s12;s1;s2;s3;s4;s5;s14;s15;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;/rC:.868,-.4978,0;3.179,2.7081,0;;3.5253,3.6518,0;4.8077,2.1103,0;1.736,-.0012,0;3.8219,1.9422,0;5.1541,3.054,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;7.1256,3.3902,0;.8673,3.5138,0;7.7641,2.6205,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;8.7498,2.7886,0;7.4168,1.6828,0;.0007,5.0135,0;-.8648,3.5132,0;6.1398,3.2221,0;.8676,2.5138,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8677,-.9978,0;2.6865,2.6219,0;-.4327,-.2506,0;3.2038,4.0347,0;5.1275,1.726,0;7.2993,3.8591,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;8.6658,3.2815,0;8.8339,2.2957,0;9.2427,2.8727,0;7.8856,1.5091,0;6.9479,1.8564,0;7.2431,1.2139,0;.5007,5.0137,0;-.4993,5.0133,0;.0006,5.5135,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.6146,3.0803,0;6.0558,3.715,0;6.2239,2.7292,0;1.3676,2.514,0;.3676,2.5136,0;4.5388,5.1521,0;-1.2998,1.2518,0;

Duplicates ChEBI177851

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177851.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177851.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177851.sdf

Formula	C₂₅H₂₈O₄
MW	392.49
InChIKey	CUFAXDWQDQQKFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	5.8217
PSA	66.76
MR	116.988
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.6577
PM7_Total_Energy_ev	-4629.88199
PM7_Electronic_Energy_ev	-41151.5461
PM7_Dipole_Debye	2.19649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	395.92
PM7_COSMO_Volue_cubic_ang	503.36
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	2.6372306556237692
OPENEYE_Name	(2~{S})-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(c(c2c1C(=O)CC(O2)c3ccc(c(c3)CC=C(C)C)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O)C
InChI	1/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3
InChI_3D	1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1
AuxInfo	1/0/N:20,21,22,23,14,15,24,2,25,1,4,3,5,18,16,17,8,7,9,6,11,12,13,19,10,28,29,26,27/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;s5;;d6s9;s4d8;s3d9;s6;;;d14;d15;s13;s7s18;s16;s16;s17;s17;s8s14;s9s15;d13;s10s19;s11;s12;s1;s2;s3;s4;s5;s14;s15;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;/rC:.868,-.4978,0;3.179,2.7081,0;;3.5253,3.6518,0;4.8077,2.1103,0;1.736,-.0012,0;3.8219,1.9422,0;5.1541,3.054,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;7.1256,3.3902,0;.8673,3.5138,0;7.7641,2.6205,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;8.7498,2.7886,0;7.4168,1.6828,0;.0007,5.0135,0;-.8648,3.5132,0;6.1398,3.2221,0;.8676,2.5138,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8677,-.9978,0;2.6865,2.6219,0;-.4327,-.2506,0;3.2038,4.0347,0;5.1275,1.726,0;7.2993,3.8591,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;8.6658,3.2815,0;8.8339,2.2957,0;9.2427,2.8727,0;7.8856,1.5091,0;6.9479,1.8564,0;7.2431,1.2139,0;.5007,5.0137,0;-.4993,5.0133,0;.0006,5.5135,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.6146,3.0803,0;6.0558,3.715,0;6.2239,2.7292,0;1.3676,2.514,0;.3676,2.5136,0;4.5388,5.1521,0;-1.2998,1.2518,0;
Duplicates	ChEBI177851
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177851.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177851.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177851.sdf