CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178578_s0 (94699)

Formula C₂₅H₂₄O₆

MW 420.46

InChIKey PWHGUSAQRRPLSJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 2.53

logP 5.4852

PSA 100.13

MR 121

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.87706

PM7_Total_Energy_ev -5166.17945

PM7_Electronic_Energy_ev -43969.76743

PM7_Dipole_Debye 3.00045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 425.76

PM7_COSMO_Volue_cubic_ang 489.08

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 3.1455477298101973

OPENEYE_Name (6~{R})-3,8,10-trihydroxy-9-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6~{H}-chromeno[4,3-b]chromen-7-one

SMILES c1cc(cc2c1-c3c(c(=O)c4c(o3)cc(c(c4O)CC=C(C)C)O)C(O2)C=C(C)C)O

Canonical_SMILES CC(=C[C@H]1Oc2cc(O)ccc2c2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)C

InChI 1/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-6,8-11,19,26-28H,7H2,1-4H3

InChI_3D 1S/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-6,8-11,19,26-28H,7H2,1-4H3/t19-/m1/s1

AuxInfo 1/0/N:23,24,21,22,17,2,25,1,16,3,4,19,18,10,7,5,11,8,20,9,6,15,12,14,13,29,30,31,26,28,27/E:(1,2)(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s3d5;d4s6;s2d3;s4d7;d6s7;s5;s6;d13s14;;;d16;d17;s15s16;s18;s18;s19;s19;s7s17;d14;s9s13;s8s20;s10;s11;s12;s1;s2;s3;s4;s16;s17;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;/rC:-1.7588,.0143,0;-.874,.5136,0;-.0106,-1.0132,0;-5.2449,-.9818,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;-.8877,-1.5106,0;-4.3742,-1.4914,0;;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-1.1332,-3.7798,0;-7.8462,-3.5027,0;-1.4813,-4.7172,0;-7.8448,-4.5027,0;-1.771,-3.0096,0;-.8434,-5.4874,0;-2.4672,-4.8845,0;-8.7101,-5.0039,0;-6.9781,-5.0014,0;-6.9809,-3.0014,0;-3.5161,-4.0056,0;-3.5031,-.9878,0;-.8964,-2.5132,0;.8705,.4921,0;-6.9831,-.994,0;-5.2438,-3.9996,0;-2.1902,.267,0;-.8696,1.0136,0;.4201,-1.2671,0;-5.2449,-.4818,0;-.6402,-3.6961,0;-8.2796,-3.2533,0;-2.0945,-3.3908,0;-.4583,-5.1685,0;-1.2285,-5.8063,0;-.5245,-5.8725,0;-2.3835,-5.3775,0;-2.5508,-4.3916,0;-2.9601,-4.9682,0;-8.9607,-4.5712,0;-8.4595,-5.4365,0;-9.1428,-5.2545,0;-7.2275,-5.4348,0;-6.7287,-4.5681,0;-6.5447,-5.2508,0;-6.7303,-3.4341,0;-7.2315,-2.5688,0;.8751,.9921,0;-7.4154,-1.2452,0;-4.8106,-4.2491,0;

Duplicates ChEBI178578_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178578_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178578_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178578_s0.sdf

Formula	C₂₅H₂₄O₆
MW	420.46
InChIKey	PWHGUSAQRRPLSJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	2.53
logP	5.4852
PSA	100.13
MR	121
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.87706
PM7_Total_Energy_ev	-5166.17945
PM7_Electronic_Energy_ev	-43969.76743
PM7_Dipole_Debye	3.00045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	425.76
PM7_COSMO_Volue_cubic_ang	489.08
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	3.1455477298101973
OPENEYE_Name	(6~{R})-3,8,10-trihydroxy-9-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6~{H}-chromeno[4,3-b]chromen-7-one
SMILES	c1cc(cc2c1-c3c(c(=O)c4c(o3)cc(c(c4O)CC=C(C)C)O)C(O2)C=C(C)C)O
Canonical_SMILES	CC(=C[C@H]1Oc2cc(O)ccc2c2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)C
InChI	1/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-6,8-11,19,26-28H,7H2,1-4H3
InChI_3D	1S/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-6,8-11,19,26-28H,7H2,1-4H3/t19-/m1/s1
AuxInfo	1/0/N:23,24,21,22,17,2,25,1,16,3,4,19,18,10,7,5,11,8,20,9,6,15,12,14,13,29,30,31,26,28,27/E:(1,2)(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s3d5;d4s6;s2d3;s4d7;d6s7;s5;s6;d13s14;;;d16;d17;s15s16;s18;s18;s19;s19;s7s17;d14;s9s13;s8s20;s10;s11;s12;s1;s2;s3;s4;s16;s17;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;/rC:-1.7588,.0143,0;-.874,.5136,0;-.0106,-1.0132,0;-5.2449,-.9818,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;-.8877,-1.5106,0;-4.3742,-1.4914,0;;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-1.1332,-3.7798,0;-7.8462,-3.5027,0;-1.4813,-4.7172,0;-7.8448,-4.5027,0;-1.771,-3.0096,0;-.8434,-5.4874,0;-2.4672,-4.8845,0;-8.7101,-5.0039,0;-6.9781,-5.0014,0;-6.9809,-3.0014,0;-3.5161,-4.0056,0;-3.5031,-.9878,0;-.8964,-2.5132,0;.8705,.4921,0;-6.9831,-.994,0;-5.2438,-3.9996,0;-2.1902,.267,0;-.8696,1.0136,0;.4201,-1.2671,0;-5.2449,-.4818,0;-.6402,-3.6961,0;-8.2796,-3.2533,0;-2.0945,-3.3908,0;-.4583,-5.1685,0;-1.2285,-5.8063,0;-.5245,-5.8725,0;-2.3835,-5.3775,0;-2.5508,-4.3916,0;-2.9601,-4.9682,0;-8.9607,-4.5712,0;-8.4595,-5.4365,0;-9.1428,-5.2545,0;-7.2275,-5.4348,0;-6.7287,-4.5681,0;-6.5447,-5.2508,0;-6.7303,-3.4341,0;-7.2315,-2.5688,0;.8751,.9921,0;-7.4154,-1.2452,0;-4.8106,-4.2491,0;
Duplicates	ChEBI178578_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178578_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178578_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178578_s0.sdf