CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185375 (100007)

Formula C₂₆H₂₈O₆

MW 436.5

InChIKey MWGFICMOCSIQMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 5.8206

PSA 100.13

MR 127.762

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.95552

PM7_Total_Energy_ev -5342.49511

PM7_Electronic_Energy_ev -47329.61406

PM7_Dipole_Debye 5.22399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 429.57

PM7_COSMO_Volue_cubic_ang 534.78

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.125112904240594

OPENEYE_Name 6-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)CC=C(C)CCC=C(C)C)O)OC)O

Canonical_SMILES COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)C/C=C(/CCC=C(C)C)C)O

InChI 1/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3

InChI_3D 1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3/b16-8+

AuxInfo 1/0/N:21,22,20,23,25,17,26,16,1,24,2,3,4,13,19,18,5,7,9,11,15,14,10,8,6,12,29,30,27,31,32,28/E:(1,2)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;s5d13;s6s13;;;w16;d17;s18;s19;s19;;s7s16;s17;s18s25;d15;s8s14;s9;s11;s12;s10s23;s1;s2;s3;s4;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s31;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-5.1933,-2.0075,0;-2.5974,-.5038,0;-5.1918,-3.0075,0;-2.5988,.4962,0;-6.0571,-3.5088,0;-4.3251,-3.5063,0;7.8206,1.4931,0;-.8653,-.5013,0;-4.328,-1.5063,0;-3.4627,-1.005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7299,-1.5025,0;-5.6266,-1.7581,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-6.3077,-3.0761,0;-5.8065,-3.9414,0;-6.4898,-3.7594,0;-4.5744,-3.9396,0;-3.8917,-3.7556,0;-4.0757,-3.0729,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.0773,-1.9389,0;-4.5786,-1.0736,0;-3.7133,-.5724,0;-3.212,-1.4377,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI185375

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185375.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185375.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185375.sdf

Formula	C₂₆H₂₈O₆
MW	436.5
InChIKey	MWGFICMOCSIQMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	5.8206
PSA	100.13
MR	127.762
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.95552
PM7_Total_Energy_ev	-5342.49511
PM7_Electronic_Energy_ev	-47329.61406
PM7_Dipole_Debye	5.22399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	429.57
PM7_COSMO_Volue_cubic_ang	534.78
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.125112904240594
OPENEYE_Name	6-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)CC=C(C)CCC=C(C)C)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)C/C=C(/CCC=C(C)C)C)O
InChI	1/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3
InChI_3D	1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3/b16-8+
AuxInfo	1/0/N:21,22,20,23,25,17,26,16,1,24,2,3,4,13,19,18,5,7,9,11,15,14,10,8,6,12,29,30,27,31,32,28/E:(1,2)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s2;s3d9;s4d7;d6s7;;s5d13;s6s13;;;w16;d17;s18;s19;s19;;s7s16;s17;s18s25;d15;s8s14;s9;s11;s12;s10s23;s1;s2;s3;s4;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s31;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-5.1933,-2.0075,0;-2.5974,-.5038,0;-5.1918,-3.0075,0;-2.5988,.4962,0;-6.0571,-3.5088,0;-4.3251,-3.5063,0;7.8206,1.4931,0;-.8653,-.5013,0;-4.328,-1.5063,0;-3.4627,-1.005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9541,.9939,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;-1.7299,-1.5025,0;-5.6266,-1.7581,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-6.3077,-3.0761,0;-5.8065,-3.9414,0;-6.4898,-3.7594,0;-4.5744,-3.9396,0;-3.8917,-3.7556,0;-4.0757,-3.0729,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.0773,-1.9389,0;-4.5786,-1.0736,0;-3.7133,-.5724,0;-3.212,-1.4377,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI185375
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185375.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185375.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185375.sdf