CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2156 (474)

Formula C₂₅H₂₈O₅

MW 408.49

InChIKey HCNLDGTUMBOHKT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 5.5273

PSA 86.99

MR 119.011

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.33367

PM7_Total_Energy_ev -4925.43936

PM7_Electronic_Energy_ev -43058.20411

PM7_Dipole_Debye 1.71821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 425.22

PM7_COSMO_Volue_cubic_ang 506.58

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 2.6706278840406457

OPENEYE_Name (2~{S})-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(c(c(c(c3O)CC=C(C)C)O)CC=C(C)C)O2)O

Canonical_SMILES CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccc(cc1)O)C

InChI 1/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3

InChI_3D 1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3/t21-/m0/s1

AuxInfo 1/0/N:22,23,20,21,15,14,1,2,3,4,25,24,18,17,16,6,10,8,7,13,19,5,12,11,9,28,26,30,29,27/E:(1,2)(3,4)(7,8)(9,10)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;s5;;;d14;d15;s13;s6s18;s16;s16;s17;s17;s7s14;s8s15;d13;s9s19;s10;s11;s12;s1;s2;s3;s4;s14;s15;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;-1.7306,-1.0025,0;.0011,4.0135,0;-2.5974,-.5038,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;-3.4627,-1.005,0;-2.5988,.4962,0;.8676,2.5138,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;1.3002,3.764,0;-1.7299,-1.5025,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;-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;.3676,2.5136,0;1.3676,2.514,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.5388,5.1521,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI2156

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2156.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2156.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2156.sdf

Formula	C₂₅H₂₈O₅
MW	408.49
InChIKey	HCNLDGTUMBOHKT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	5.5273
PSA	86.99
MR	119.011
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.33367
PM7_Total_Energy_ev	-4925.43936
PM7_Electronic_Energy_ev	-43058.20411
PM7_Dipole_Debye	1.71821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	425.22
PM7_COSMO_Volue_cubic_ang	506.58
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	2.6706278840406457
OPENEYE_Name	(2~{S})-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c(c(c3O)CC=C(C)C)O)CC=C(C)C)O2)O
Canonical_SMILES	CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccc(cc1)O)C
InChI	1/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3
InChI_3D	1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3/t21-/m0/s1
AuxInfo	1/0/N:22,23,20,21,15,14,1,2,3,4,25,24,18,17,16,6,10,8,7,13,19,5,12,11,9,28,26,30,29,27/E:(1,2)(3,4)(7,8)(9,10)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;s5;;;d14;d15;s13;s6s18;s16;s16;s17;s17;s7s14;s8s15;d13;s9s19;s10;s11;s12;s1;s2;s3;s4;s14;s15;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8673,3.5138,0;-1.7306,-1.0025,0;.0011,4.0135,0;-2.5974,-.5038,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;-3.4627,-1.005,0;-2.5988,.4962,0;.8676,2.5138,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;1.3002,3.764,0;-1.7299,-1.5025,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;-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;.3676,2.5136,0;1.3676,2.514,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.5388,5.1521,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI2156
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2156.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2156.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2156.sdf