CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180719_s0 (96508)

Formula C₂₃H₂₀O₇

MW 408.41

InChIKey ZPQFAJMRRVVETM-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 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.3282

PSA 106.2

MR 109.983

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.66246

PM7_Total_Energy_ev -5160.99192

PM7_Electronic_Energy_ev -42188.39873

PM7_Dipole_Debye 3.65149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 398.08

PM7_COSMO_Volue_cubic_ang 466.42

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 3.1797833453713737

OPENEYE_Name [1-[(8~{S},9~{S})-9-hydroxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]-1-methyl-ethyl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)C=Cc4ccc(cc4)O)O

Canonical_SMILES O=C(OC([C@H]1Oc2c([C@@H]1O)c1oc(=O)ccc1cc2)(C)C)/C=C/c1ccc(cc1)O

InChI 1/C23H20O7/c1-23(2,30-18(26)11-5-13-3-8-15(24)9-4-13)22-20(27)19-16(28-22)10-6-14-7-12-17(25)29-21(14)19/h3-12,20,22,24,27H,1-2H3

InChI_3D 1S/C23H20O7/c1-23(2,30-18(26)11-5-13-3-8-15(24)9-4-13)22-20(27)19-16(28-22)10-6-14-7-12-17(25)29-21(14)19/h3-12,20,22,24,27H,1-2H3/b11-5+/t20-,22-/m0/s1

AuxInfo 1/0/N:21,22,2,3,16,1,13,5,6,4,17,14,8,7,12,10,15,18,9,19,11,20,23,28,24,25,29,27,26,30/E:(1,2)(3,4)(8,9)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;s4d9;d7s9;s5d6;s7;d13;s14;s8;w16;s17;s9;s19;;;s20s21s22;d15;d18;s11s15;s10s20;s12;s19;s18s23;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s28;s29;/rC:2.6038,-.4989,0;6.5821,8.2124,0;4.9303,7.6816,0;3.4748,.0022,0;6.2746,9.1694,0;4.6228,8.6386,0;1.7371,0,0;5.9084,7.4734,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;5.2934,9.3874,0;.8679,-.4978,0;;0,1.0056,0;6.2143,6.5213,0;5.5428,5.7803,0;5.8487,4.8283,0;2.814,2.4976,0;3.817,2.5999,0;5.789,2.1832,0;6.4352,3.4412,0;5.4831,3.1353,0;-.8675,1.5031,0;6.8262,4.6172,0;.8679,1.5134,0;4.224,1.6775,0;4.9874,10.3394,0;1.8198,2.6053,0;5.1772,4.0873,0;2.6037,-.9989,0;7.0707,8.1062,0;4.5951,7.3107,0;3.9079,-.2477,0;6.6115,9.5389,0;4.1337,8.7427,0;.8677,-.9978,0;-.4327,-.2506,0;6.7031,6.4158,0;5.0541,5.8859,0;2.8156,2.9976,0;3.7146,3.0893,0;5.313,2.0303,0;6.2651,2.3362,0;5.942,1.7072,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;5.3232,10.7099,0;1.6179,3.0628,0;

Duplicates ChEBI180719_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180719_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180719_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180719_s0.sdf

Formula	C₂₃H₂₀O₇
MW	408.41
InChIKey	ZPQFAJMRRVVETM-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	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.3282
PSA	106.2
MR	109.983
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.66246
PM7_Total_Energy_ev	-5160.99192
PM7_Electronic_Energy_ev	-42188.39873
PM7_Dipole_Debye	3.65149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	398.08
PM7_COSMO_Volue_cubic_ang	466.42
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	3.1797833453713737
OPENEYE_Name	[1-[(8~{S},9~{S})-9-hydroxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]-1-methyl-ethyl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)C=Cc4ccc(cc4)O)O
Canonical_SMILES	O=C(OC([C@H]1Oc2c([C@@H]1O)c1oc(=O)ccc1cc2)(C)C)/C=C/c1ccc(cc1)O
InChI	1/C23H20O7/c1-23(2,30-18(26)11-5-13-3-8-15(24)9-4-13)22-20(27)19-16(28-22)10-6-14-7-12-17(25)29-21(14)19/h3-12,20,22,24,27H,1-2H3
InChI_3D	1S/C23H20O7/c1-23(2,30-18(26)11-5-13-3-8-15(24)9-4-13)22-20(27)19-16(28-22)10-6-14-7-12-17(25)29-21(14)19/h3-12,20,22,24,27H,1-2H3/b11-5+/t20-,22-/m0/s1
AuxInfo	1/0/N:21,22,2,3,16,1,13,5,6,4,17,14,8,7,12,10,15,18,9,19,11,20,23,28,24,25,29,27,26,30/E:(1,2)(3,4)(8,9)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;s4d9;d7s9;s5d6;s7;d13;s14;s8;w16;s17;s9;s19;;;s20s21s22;d15;d18;s11s15;s10s20;s12;s19;s18s23;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s28;s29;/rC:2.6038,-.4989,0;6.5821,8.2124,0;4.9303,7.6816,0;3.4748,.0022,0;6.2746,9.1694,0;4.6228,8.6386,0;1.7371,0,0;5.9084,7.4734,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;5.2934,9.3874,0;.8679,-.4978,0;;0,1.0056,0;6.2143,6.5213,0;5.5428,5.7803,0;5.8487,4.8283,0;2.814,2.4976,0;3.817,2.5999,0;5.789,2.1832,0;6.4352,3.4412,0;5.4831,3.1353,0;-.8675,1.5031,0;6.8262,4.6172,0;.8679,1.5134,0;4.224,1.6775,0;4.9874,10.3394,0;1.8198,2.6053,0;5.1772,4.0873,0;2.6037,-.9989,0;7.0707,8.1062,0;4.5951,7.3107,0;3.9079,-.2477,0;6.6115,9.5389,0;4.1337,8.7427,0;.8677,-.9978,0;-.4327,-.2506,0;6.7031,6.4158,0;5.0541,5.8859,0;2.8156,2.9976,0;3.7146,3.0893,0;5.313,2.0303,0;6.2651,2.3362,0;5.942,1.7072,0;6.5881,2.9652,0;6.2822,3.9172,0;6.9112,3.5942,0;5.3232,10.7099,0;1.6179,3.0628,0;
Duplicates	ChEBI180719_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180719_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180719_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180719_s0.sdf