CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187700 (102107)

Formula C₂₅H₂₆O₄

MW 390.48

InChIKey WRNYEZGVIHDIGH-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 5

logP 5.6868

PSA 66.76

MR 118.136

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.01438

PM7_Total_Energy_ev -4602.44489

PM7_Electronic_Energy_ev -37352.05315

PM7_Dipole_Debye 2.52145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 429.8

PM7_COSMO_Volue_cubic_ang 492.36

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 2.9720229254921504

OPENEYE_Name (~{E})-1-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

SMILES c1cc2c(c(c1C(=O)C=Cc3ccc(c(c3)CC=C(C)C)O)O)C=CC(O2)(C)C

Canonical_SMILES CC(=CCc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(O3)(C)C)ccc1O)C

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

InChI_3D 1S/C25H26O4/c1-16(2)5-8-18-15-17(6-10-21(18)26)7-11-22(27)19-9-12-23-20(24(19)28)13-14-25(3,4)29-23/h5-7,9-15,26,28H,8H2,1-4H3/b11-7+

AuxInfo 1/0/N:21,22,23,24,17,2,15,25,1,4,16,3,13,14,5,19,7,9,8,6,11,18,10,12,20,28,26,29,27/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d5;s1;s5;s3d6;s4d9;s6d8;s6;d13;s7;w15;;s8s16;d17;s14;s19;s19;s20;s20;s9s17;d18;s10s20;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:0,1.0057,0;-4.328,-.5088,0;.868,1.5138,0;-5.1992,-.0074,0;-3.4626,.995,0;1.736,-.0012,0;-3.4641,-.005,0;;-4.3339,1.4964,0;1.7374,1.0057,0;-5.2066,.9977,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5974,-.5038,0;-1.732,-.0025,0;-4.3309,3.4964,0;-.8653,-.5013,0;-3.4641,3.9951,0;3.4774,1.0034,0;-3.4626,4.9951,0;-2.5988,3.4938,0;4.0803,2.6463,0;5.2002,.6961,0;-4.3324,2.4964,0;-.8639,-1.5013,0;2.6052,1.5109,0;-6.0734,1.4964,0;.8675,-1.4978,0;-.4338,1.2544,0;-4.3265,-1.0088,0;.8678,2.0138,0;-5.6311,-.2593,0;-3.0296,1.245,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.5966,-1.0038,0;-1.7328,.4975,0;-4.7635,3.747,0;-3.9626,4.9958,0;-2.9626,4.9943,0;-3.4619,5.4951,0;-2.3482,3.9264,0;-2.8495,3.0611,0;-2.1662,3.2431,0;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;-4.8324,2.4971,0;-3.8324,2.4956,0;-6.506,1.2458,0;1.3004,-1.748,0;

Duplicates ChEBI187700

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187700.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187700.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187700.sdf

Formula	C₂₅H₂₆O₄
MW	390.48
InChIKey	WRNYEZGVIHDIGH-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	5
logP	5.6868
PSA	66.76
MR	118.136
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.01438
PM7_Total_Energy_ev	-4602.44489
PM7_Electronic_Energy_ev	-37352.05315
PM7_Dipole_Debye	2.52145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	429.8
PM7_COSMO_Volue_cubic_ang	492.36
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	2.9720229254921504
OPENEYE_Name	(~{E})-1-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILES	c1cc2c(c(c1C(=O)C=Cc3ccc(c(c3)CC=C(C)C)O)O)C=CC(O2)(C)C
Canonical_SMILES	CC(=CCc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(O3)(C)C)ccc1O)C
InChI	1/C25H26O4/c1-16(2)5-8-18-15-17(6-10-21(18)26)7-11-22(27)19-9-12-23-20(24(19)28)13-14-25(3,4)29-23/h5-7,9-15,26,28H,8H2,1-4H3
InChI_3D	1S/C25H26O4/c1-16(2)5-8-18-15-17(6-10-21(18)26)7-11-22(27)19-9-12-23-20(24(19)28)13-14-25(3,4)29-23/h5-7,9-15,26,28H,8H2,1-4H3/b11-7+
AuxInfo	1/0/N:21,22,23,24,17,2,15,25,1,4,16,3,13,14,5,19,7,9,8,6,11,18,10,12,20,28,26,29,27/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d5;s1;s5;s3d6;s4d9;s6d8;s6;d13;s7;w15;;s8s16;d17;s14;s19;s19;s20;s20;s9s17;d18;s10s20;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:0,1.0057,0;-4.328,-.5088,0;.868,1.5138,0;-5.1992,-.0074,0;-3.4626,.995,0;1.736,-.0012,0;-3.4641,-.005,0;;-4.3339,1.4964,0;1.7374,1.0057,0;-5.2066,.9977,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5974,-.5038,0;-1.732,-.0025,0;-4.3309,3.4964,0;-.8653,-.5013,0;-3.4641,3.9951,0;3.4774,1.0034,0;-3.4626,4.9951,0;-2.5988,3.4938,0;4.0803,2.6463,0;5.2002,.6961,0;-4.3324,2.4964,0;-.8639,-1.5013,0;2.6052,1.5109,0;-6.0734,1.4964,0;.8675,-1.4978,0;-.4338,1.2544,0;-4.3265,-1.0088,0;.8678,2.0138,0;-5.6311,-.2593,0;-3.0296,1.245,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.5966,-1.0038,0;-1.7328,.4975,0;-4.7635,3.747,0;-3.9626,4.9958,0;-2.9626,4.9943,0;-3.4619,5.4951,0;-2.3482,3.9264,0;-2.8495,3.0611,0;-2.1662,3.2431,0;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;-4.8324,2.4971,0;-3.8324,2.4956,0;-6.506,1.2458,0;1.3004,-1.748,0;
Duplicates	ChEBI187700
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187700.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187700.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187700.sdf