CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186218 (100767)

Formula C₂₅H₂₆O₃

MW 374.48

InChIKey UKLAAWWFUMSUTQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 5.9812

PSA 46.53

MR 116.113

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.21136

PM7_Total_Energy_ev -4306.90192

PM7_Electronic_Energy_ev -35937.87641

PM7_Dipole_Debye 4.54035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.928

PM7_COSMO_Area_square_ang 409.26

PM7_COSMO_Volue_cubic_ang 481.57

PM7_Electron_Affinity_ev 0.928

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 2.9874648537711646

OPENEYE_Name (~{E})-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2cc3c(c(c2O)CC=C(C)C)OC(C=C3)(C)C

Canonical_SMILES CC(=CCc1c(O)c(cc2c1OC(C)(C)C=C2)C(=O)/C=C/c1ccccc1)C

InChI 1/C25H26O3/c1-17(2)10-12-20-23(27)21(16-19-14-15-25(3,4)28-24(19)20)22(26)13-11-18-8-6-5-7-9-18/h5-11,13-16,27H,12H2,1-4H3

InChI_3D 1S/C25H26O3/c1-17(2)10-12-20-23(27)21(16-19-14-15-25(3,4)28-24(19)20)22(26)13-11-18-8-6-5-7-9-18/h5-11,13-16,27H,12H2,1-4H3/b13-11+

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,5,17,15,25,16,13,14,6,19,8,7,10,9,18,12,11,20,26,28,27/E:(1,2)(3,4)(6,7)(8,9)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s7;d13;s8;w15;;s9s16;d17;s14;s19;s19;s20;s20;s10s17;d18;s11s20;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;/rC:-1.7248,-5.0129,0;-.858,-4.5141,0;-2.593,-4.5167,0;-.8595,-3.5089,0;-2.5945,-3.5115,0;.868,-.4978,0;1.736,-.0012,0;-1.7277,-3.0025,0;;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.7292,-2.0025,0;-.8639,-1.5013,0;.8673,3.5138,0;-.8653,-.5013,0;.0011,4.0135,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;4.0803,2.6463,0;5.2002,.6961,0;.8676,2.5138,0;-1.732,-.0025,0;2.6052,1.5109,0;-.8675,1.5031,0;-1.7241,-5.5129,0;-.425,-4.7641,0;-3.0253,-4.7679,0;-.4261,-3.2596,0;-3.0286,-3.2634,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.1625,-1.7531,0;-.4305,-1.7506,0;1.3002,3.764,0;-.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;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;.3676,2.5136,0;1.3676,2.514,0;-1.2998,1.2518,0;

Duplicates ChEBI186218

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186218.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186218.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186218.sdf

Formula	C₂₅H₂₆O₃
MW	374.48
InChIKey	UKLAAWWFUMSUTQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	5.9812
PSA	46.53
MR	116.113
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.21136
PM7_Total_Energy_ev	-4306.90192
PM7_Electronic_Energy_ev	-35937.87641
PM7_Dipole_Debye	4.54035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.928
PM7_COSMO_Area_square_ang	409.26
PM7_COSMO_Volue_cubic_ang	481.57
PM7_Electron_Affinity_ev	0.928
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	2.9874648537711646
OPENEYE_Name	(~{E})-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2cc3c(c(c2O)CC=C(C)C)OC(C=C3)(C)C
Canonical_SMILES	CC(=CCc1c(O)c(cc2c1OC(C)(C)C=C2)C(=O)/C=C/c1ccccc1)C
InChI	1/C25H26O3/c1-17(2)10-12-20-23(27)21(16-19-14-15-25(3,4)28-24(19)20)22(26)13-11-18-8-6-5-7-9-18/h5-11,13-16,27H,12H2,1-4H3
InChI_3D	1S/C25H26O3/c1-17(2)10-12-20-23(27)21(16-19-14-15-25(3,4)28-24(19)20)22(26)13-11-18-8-6-5-7-9-18/h5-11,13-16,27H,12H2,1-4H3/b13-11+
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,5,17,15,25,16,13,14,6,19,8,7,10,9,18,12,11,20,26,28,27/E:(1,2)(3,4)(6,7)(8,9)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s7;d13;s8;w15;;s9s16;d17;s14;s19;s19;s20;s20;s10s17;d18;s11s20;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;/rC:-1.7248,-5.0129,0;-.858,-4.5141,0;-2.593,-4.5167,0;-.8595,-3.5089,0;-2.5945,-3.5115,0;.868,-.4978,0;1.736,-.0012,0;-1.7277,-3.0025,0;;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.7292,-2.0025,0;-.8639,-1.5013,0;.8673,3.5138,0;-.8653,-.5013,0;.0011,4.0135,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;4.0803,2.6463,0;5.2002,.6961,0;.8676,2.5138,0;-1.732,-.0025,0;2.6052,1.5109,0;-.8675,1.5031,0;-1.7241,-5.5129,0;-.425,-4.7641,0;-3.0253,-4.7679,0;-.4261,-3.2596,0;-3.0286,-3.2634,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.1625,-1.7531,0;-.4305,-1.7506,0;1.3002,3.764,0;-.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;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;.3676,2.5136,0;1.3676,2.514,0;-1.2998,1.2518,0;
Duplicates	ChEBI186218
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186218.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186218.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186218.sdf