CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5730 (2465)

Formula C₂₅H₂₈O₄

MW 392.49

InChIKey HZHXMXSXYQCAIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 5.5094

PSA 58.92

MR 116.967

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.06027

PM7_Total_Energy_ev -4629.82455

PM7_Electronic_Energy_ev -39067.13895

PM7_Dipole_Debye 2.25455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 420.36

PM7_COSMO_Volue_cubic_ang 482.86

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -4.3815

PM7_Electronigativity_ev 4.3815

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.2786400296735905

OPENEYE_Name 4-[(3~{R})-8,8-dimethyl-3,4-dihydro-2~{H}-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

SMILES c1cc2c(c3c1CC(CO3)c4ccc(c(c4O)CC=C(C)C)O)C=CC(O2)(C)C

Canonical_SMILES CC(=CCc1c(O)ccc(c1O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C)C

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

InChI_3D 1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1

AuxInfo 1/0/N:21,22,23,24,15,1,25,2,4,3,13,14,17,18,16,6,19,7,8,5,11,9,12,10,20,28,29,26,27/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s3d5;s5d6;s4d8;d7s8;s5;d13;;d15;s6;;s7s17s18;s14;s16;s16;s20;s20;s8s15;s10s18;s9s20;s11;s12;s1;s2;s3;s4;s13;s14;s15;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:-2.0126,1.7601,0;.5952,1.6298,0;-3.0211,1.761,0;1.3638,2.2696,0;-3.0336,.0142,0;-1.5126,.8788,0;.7686,.6397,0;2.4776,.9391,0;-3.5316,.888,0;-2.0212,.0035,0;2.3041,1.9292,0;1.7107,.2893,0;-3.5356,-.8539,0;-4.5433,-.8462,0;4.3583,.2586,0;4.5337,-.7259,0;-.5031,.8809,0;-.5086,-.8754,0;;-5.0414,.0275,0;5.4741,-1.0661,0;3.7689,-1.3701,0;-6.3892,-1.0887,0;-5.8026,.676,0;3.4179,.5989,0;-1.5202,-.8698,0;-4.5316,.8935,0;3.0699,2.5723,0;1.8833,-.6957,0;-1.7608,2.1921,0;.1257,1.802,0;-3.2697,2.1948,0;1.2775,2.7621,0;-3.2874,-1.288,0;-4.7961,-1.2776,0;4.7407,.5807,0;-.5898,1.3733,0;-.0328,1.0508,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3819,-.3227,0;5.6442,-.596,0;5.3039,-1.5363,0;5.9442,-1.2363,0;4.091,-1.7525,0;3.4468,-.9877,0;3.3865,-1.6922,0;-6.7081,-.7036,0;-6.0703,-1.4738,0;-6.7743,-1.4076,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;3.5881,1.069,0;3.2478,.1287,0;3.5398,2.4015,0;1.4999,-1.0166,0;

Duplicates ChEBI5730;ChEBI175139_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5730.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5730.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5730.sdf

Formula	C₂₅H₂₈O₄
MW	392.49
InChIKey	HZHXMXSXYQCAIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	5.5094
PSA	58.92
MR	116.967
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.06027
PM7_Total_Energy_ev	-4629.82455
PM7_Electronic_Energy_ev	-39067.13895
PM7_Dipole_Debye	2.25455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	420.36
PM7_COSMO_Volue_cubic_ang	482.86
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-4.3815
PM7_Electronigativity_ev	4.3815
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.2786400296735905
OPENEYE_Name	4-[(3~{R})-8,8-dimethyl-3,4-dihydro-2~{H}-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
SMILES	c1cc2c(c3c1CC(CO3)c4ccc(c(c4O)CC=C(C)C)O)C=CC(O2)(C)C
Canonical_SMILES	CC(=CCc1c(O)ccc(c1O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C)C
InChI	1/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3
InChI_3D	1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1
AuxInfo	1/0/N:21,22,23,24,15,1,25,2,4,3,13,14,17,18,16,6,19,7,8,5,11,9,12,10,20,28,29,26,27/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s3d5;s5d6;s4d8;d7s8;s5;d13;;d15;s6;;s7s17s18;s14;s16;s16;s20;s20;s8s15;s10s18;s9s20;s11;s12;s1;s2;s3;s4;s13;s14;s15;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;/rC:-2.0126,1.7601,0;.5952,1.6298,0;-3.0211,1.761,0;1.3638,2.2696,0;-3.0336,.0142,0;-1.5126,.8788,0;.7686,.6397,0;2.4776,.9391,0;-3.5316,.888,0;-2.0212,.0035,0;2.3041,1.9292,0;1.7107,.2893,0;-3.5356,-.8539,0;-4.5433,-.8462,0;4.3583,.2586,0;4.5337,-.7259,0;-.5031,.8809,0;-.5086,-.8754,0;;-5.0414,.0275,0;5.4741,-1.0661,0;3.7689,-1.3701,0;-6.3892,-1.0887,0;-5.8026,.676,0;3.4179,.5989,0;-1.5202,-.8698,0;-4.5316,.8935,0;3.0699,2.5723,0;1.8833,-.6957,0;-1.7608,2.1921,0;.1257,1.802,0;-3.2697,2.1948,0;1.2775,2.7621,0;-3.2874,-1.288,0;-4.7961,-1.2776,0;4.7407,.5807,0;-.5898,1.3733,0;-.0328,1.0508,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3819,-.3227,0;5.6442,-.596,0;5.3039,-1.5363,0;5.9442,-1.2363,0;4.091,-1.7525,0;3.4468,-.9877,0;3.3865,-1.6922,0;-6.7081,-.7036,0;-6.0703,-1.4738,0;-6.7743,-1.4076,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;3.5881,1.069,0;3.2478,.1287,0;3.5398,2.4015,0;1.4999,-1.0166,0;
Duplicates	ChEBI5730;ChEBI175139_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5730.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5730.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5730.sdf