CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186362 (100899)

Formula C₂₅H₂₆O₄

MW 390.48

InChIKey GLDVIKFETPAZNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

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 3.73

logP 5.8886

PSA 70.67

MR 119.406

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.10945

PM7_Total_Energy_ev -4602.46932

PM7_Electronic_Energy_ev -37403.47932

PM7_Dipole_Debye 3.85817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 435.68

PM7_COSMO_Volue_cubic_ang 490.14

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 2.9217418549346017

OPENEYE_Name 7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3cc(c(cc3o2)O)CC=C(C)C)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc2c(=O)cc(oc2cc1O)c1ccc(c(c1)CC=C(C)C)O)C

InChI 1/C25H26O4/c1-15(2)5-7-17-11-19(9-10-21(17)26)24-14-23(28)20-12-18(8-6-16(3)4)22(27)13-25(20)29-24/h5-6,9-14,26-27H,7-8H2,1-4H3

InChI_3D 1S/C25H26O4/c1-15(2)5-7-17-11-19(9-10-21(17)26)24-14-23(28)20-12-18(8-6-16(3)4)22(27)13-25(20)29-24/h5-6,9-14,26-27H,7-8H2,1-4H3

AuxInfo 1/0/N:20,21,22,23,16,17,24,25,1,2,3,4,5,13,18,19,8,9,6,7,11,12,15,14,10,28,29,26,27/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s3;s4;d5s7;s2d8;s5d9;;s6d13;s7s13;;;d16;d17;s18;s18;s19;s19;s8s16;s9s17;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;/rC:5.208,.9968,0;6.0797,1.4974,0;4.344,2.5014,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;5.2157,3.002,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.2146,4.7526,0;-1.7306,-1.0025,0;6.7141,5.6189,0;-2.5974,-.5038,0;7.7141,5.6195,0;6.2136,6.4846,0;-3.4627,-1.005,0;-2.5988,.4962,0;5.2146,4.752,0;-.8653,-.5013,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;5.2061,.4968,0;6.5114,1.2451,0;3.9112,2.7518,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;6.4649,4.3197,0;-1.7299,-1.5025,0;7.7144,5.1195,0;7.7138,6.1195,0;8.2141,5.6199,0;6.6464,6.7349,0;5.7807,6.2344,0;5.9633,6.9175,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;5.2143,5.252,0;4.7146,4.7517,0;-.6147,-.9339,0;-1.1159,-.0686,0;7.3876,2.7495,0;-1.2998,1.2518,0;

Duplicates ChEBI186362

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186362.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186362.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186362.sdf

Formula	C₂₅H₂₆O₄
MW	390.48
InChIKey	GLDVIKFETPAZNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
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	3.73
logP	5.8886
PSA	70.67
MR	119.406
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.10945
PM7_Total_Energy_ev	-4602.46932
PM7_Electronic_Energy_ev	-37403.47932
PM7_Dipole_Debye	3.85817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	435.68
PM7_COSMO_Volue_cubic_ang	490.14
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	2.9217418549346017
OPENEYE_Name	7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3cc(c(cc3o2)O)CC=C(C)C)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc2c(=O)cc(oc2cc1O)c1ccc(c(c1)CC=C(C)C)O)C
InChI	1/C25H26O4/c1-15(2)5-7-17-11-19(9-10-21(17)26)24-14-23(28)20-12-18(8-6-16(3)4)22(27)13-25(20)29-24/h5-6,9-14,26-27H,7-8H2,1-4H3
InChI_3D	1S/C25H26O4/c1-15(2)5-7-17-11-19(9-10-21(17)26)24-14-23(28)20-12-18(8-6-16(3)4)22(27)13-25(20)29-24/h5-6,9-14,26-27H,7-8H2,1-4H3
AuxInfo	1/0/N:20,21,22,23,16,17,24,25,1,2,3,4,5,13,18,19,8,9,6,7,11,12,15,14,10,28,29,26,27/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s3;s4;d5s7;s2d8;s5d9;;s6d13;s7s13;;;d16;d17;s18;s18;s19;s19;s8s16;s9s17;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;/rC:5.208,.9968,0;6.0797,1.4974,0;4.344,2.5014,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;5.2157,3.002,0;;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.2146,4.7526,0;-1.7306,-1.0025,0;6.7141,5.6189,0;-2.5974,-.5038,0;7.7141,5.6195,0;6.2136,6.4846,0;-3.4627,-1.005,0;-2.5988,.4962,0;5.2146,4.752,0;-.8653,-.5013,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;5.2061,.4968,0;6.5114,1.2451,0;3.9112,2.7518,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;6.4649,4.3197,0;-1.7299,-1.5025,0;7.7144,5.1195,0;7.7138,6.1195,0;8.2141,5.6199,0;6.6464,6.7349,0;5.7807,6.2344,0;5.9633,6.9175,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;5.2143,5.252,0;4.7146,4.7517,0;-.6147,-.9339,0;-1.1159,-.0686,0;7.3876,2.7495,0;-1.2998,1.2518,0;
Duplicates	ChEBI186362
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186362.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186362.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186362.sdf