CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193357 (106707)

Formula C₂₃H₂₀O₇

MW 408.41

InChIKey JFOIHGHOZIMXTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.9707

PSA 91.27

MR 114.089

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.99813

PM7_Total_Energy_ev -5158.74308

PM7_Electronic_Energy_ev -41661.41076

PM7_Dipole_Debye 6.43752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 406.02

PM7_COSMO_Volue_cubic_ang 464.53

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 3.093340909090909

OPENEYE_Name 5-hydroxy-2-isopropenyl-4,9-dimethoxy-6-(4-methoxyphenyl)furo[3,2-g]chromen-7-one

SMILES c1cc(ccc1c2c(c3c(c(c4c(c3OC)cc(o4)C(=C)C)OC)oc2=O)O)OC

Canonical_SMILES COc1c2c(O)c(c3ccc(cc3)OC)c(=O)oc2c(c2c1cc(o2)C(=C)C)OC

InChI 1/C23H20O7/c1-11(2)15-10-14-19(27-4)17-18(24)16(12-6-8-13(26-3)9-7-12)23(25)30-21(17)22(28-5)20(14)29-15/h6-10,24H,1H2,2-5H3

InChI_3D 1S/C23H20O7/c1-11(2)15-10-14-19(27-4)17-18(24)16(12-6-8-13(26-3)9-7-12)23(25)30-21(17)22(28-5)20(14)29-15/h6-10,24H,1H2,2-5H3

AuxInfo 1/0/N:18,20,21,22,23,1,2,3,4,5,19,7,11,6,14,15,8,16,12,9,10,13,17,27,24,28,29,30,25,26/E:(6,7)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;;d6;s8;s3d4;s6d8;s9d10;d5;s7;s8d15;s15;;s14d18;s19;;;;d17;s9s14;s10s17;s16;s11s21;s12s22;s13s23;s1;s2;s3;s4;s5;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;/rC:-1.7306,.0112,0;-.8706,-1.4957,0;-2.6036,-.487,0;-1.7437,-1.9939,0;4.4354,-.3289,0;3.4778,-.0124,0;-.8685,-.4956,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;-2.6146,-1.4921,0;2.6096,-.5114,0;2.6103,1.5028,0;5.0324,.4839,0;;.8635,-.5044,0;.005,1.0056,0;6.5279,-.3898,0;6.0324,.4788,0;6.5368,1.3422,0;-3.4882,-2.9877,0;3.474,-2.0124,0;1.7428,3.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;.8552,-1.5044,0;-3.4831,-1.9877,0;2.6085,-1.5114,0;2.6093,2.5028,0;-1.7274,.5112,0;-.4385,-1.7472,0;-3.0346,-.2336,0;-1.7447,-2.4939,0;4.5875,-.8052,0;7.0279,-.3924,0;6.2757,-.8215,0;6.1051,1.5945,0;6.9685,1.09,0;6.789,1.774,0;-2.9882,-2.9902,0;-3.9882,-2.9852,0;-3.4907,-3.4877,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.4932,2.5687,0;1.9923,3.4352,0;1.3095,3.2515,0;1.2861,-1.758,0;

Duplicates ChEBI193357

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193357.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193357.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193357.sdf

Formula	C₂₃H₂₀O₇
MW	408.41
InChIKey	JFOIHGHOZIMXTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.9707
PSA	91.27
MR	114.089
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.99813
PM7_Total_Energy_ev	-5158.74308
PM7_Electronic_Energy_ev	-41661.41076
PM7_Dipole_Debye	6.43752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	406.02
PM7_COSMO_Volue_cubic_ang	464.53
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	3.093340909090909
OPENEYE_Name	5-hydroxy-2-isopropenyl-4,9-dimethoxy-6-(4-methoxyphenyl)furo[3,2-g]chromen-7-one
SMILES	c1cc(ccc1c2c(c3c(c(c4c(c3OC)cc(o4)C(=C)C)OC)oc2=O)O)OC
Canonical_SMILES	COc1c2c(O)c(c3ccc(cc3)OC)c(=O)oc2c(c2c1cc(o2)C(=C)C)OC
InChI	1/C23H20O7/c1-11(2)15-10-14-19(27-4)17-18(24)16(12-6-8-13(26-3)9-7-12)23(25)30-21(17)22(28-5)20(14)29-15/h6-10,24H,1H2,2-5H3
InChI_3D	1S/C23H20O7/c1-11(2)15-10-14-19(27-4)17-18(24)16(12-6-8-13(26-3)9-7-12)23(25)30-21(17)22(28-5)20(14)29-15/h6-10,24H,1H2,2-5H3
AuxInfo	1/0/N:18,20,21,22,23,1,2,3,4,5,19,7,11,6,14,15,8,16,12,9,10,13,17,27,24,28,29,30,25,26/E:(6,7)(8,9)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;;d6;s8;s3d4;s6d8;s9d10;d5;s7;s8d15;s15;;s14d18;s19;;;;d17;s9s14;s10s17;s16;s11s21;s12s22;s13s23;s1;s2;s3;s4;s5;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;/rC:-1.7306,.0112,0;-.8706,-1.4957,0;-2.6036,-.487,0;-1.7437,-1.9939,0;4.4354,-.3289,0;3.4778,-.0124,0;-.8685,-.4956,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;-2.6146,-1.4921,0;2.6096,-.5114,0;2.6103,1.5028,0;5.0324,.4839,0;;.8635,-.5044,0;.005,1.0056,0;6.5279,-.3898,0;6.0324,.4788,0;6.5368,1.3422,0;-3.4882,-2.9877,0;3.474,-2.0124,0;1.7428,3.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;.8552,-1.5044,0;-3.4831,-1.9877,0;2.6085,-1.5114,0;2.6093,2.5028,0;-1.7274,.5112,0;-.4385,-1.7472,0;-3.0346,-.2336,0;-1.7447,-2.4939,0;4.5875,-.8052,0;7.0279,-.3924,0;6.2757,-.8215,0;6.1051,1.5945,0;6.9685,1.09,0;6.789,1.774,0;-2.9882,-2.9902,0;-3.9882,-2.9852,0;-3.4907,-3.4877,0;3.7244,-1.5796,0;3.9067,-2.2628,0;3.2235,-2.4451,0;1.4932,2.5687,0;1.9923,3.4352,0;1.3095,3.2515,0;1.2861,-1.758,0;
Duplicates	ChEBI193357
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193357.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193357.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193357.sdf