CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189293_s0 (103541)

Formula C₂₀H₂₄O₇

MW 376.41

InChIKey BAHUBXAYVOCLNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.4839

PSA 106.2

MR 100.378

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.18365

PM7_Total_Energy_ev -4847.1089

PM7_Electronic_Energy_ev -39931.95126

PM7_Dipole_Debye 4.29503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 377.8

PM7_COSMO_Volue_cubic_ang 453.3

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 3.3076077508692

OPENEYE_Name [(1~{R},2~{R})-2,3-dihydroxy-1-(7-methoxy-2-oxo-chromen-6-yl)-3-methyl-butyl] (~{Z})-2-methylbut-2-enoate

SMILES c1c2c(cc(c1C(C(C(C)(C)O)O)OC(=O)C(=CC)C)OC)oc(=O)cc2

Canonical_SMILES C/C=C(C(=O)O[C@@H]([C@H](C(O)(C)C)O)c1cc2ccc(=O)oc2cc1OC)/C

InChI 1/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3

InChI_3D 1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18-/m1/s1

AuxInfo 1/0/N:13,14,15,16,17,10,7,8,1,2,11,3,4,5,6,9,18,19,12,20,21,24,22,25,26,23,27/E:(3,4)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;w10;s11;s10;s11;;;;s4;s18;s15s16s19;d9;d12;s5s9;s19;s20;s6s17;s12s18;s1;s2;s7;s8;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s24;s25;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.6385,-3.0972,0;1.1372,-2.2304,0;.6359,-1.3651,0;1.1397,-3.9625,0;2.1372,-2.229,0;-3.0972,-.6385,0;-3.4612,-2.005,0;-.8705,2.5031,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;4.3446,1.5014,0;1.1347,-.4984,0;2.6052,1.5109,0;-1.2294,-1.8678,0;-2.0947,-2.3691,0;-.8675,1.5031,0;-.3641,-1.3666,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;.1385,-3.0979,0;.7071,-4.2131,0;1.5724,-3.7118,0;1.3903,-4.3951,0;2.1365,-1.729,0;2.1379,-2.729,0;2.6372,-2.2282,0;-3.5298,-.8891,0;-2.6645,-.3878,0;-3.3478,-.2058,0;-3.2106,-2.4377,0;-3.7118,-1.5724,0;-3.8939,-2.2556,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-.7294,-1.8671,0;-2.344,-2.8024,0;

Duplicates ChEBI189293_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189293_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189293_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189293_s0.sdf

Formula	C₂₀H₂₄O₇
MW	376.41
InChIKey	BAHUBXAYVOCLNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.4839
PSA	106.2
MR	100.378
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.18365
PM7_Total_Energy_ev	-4847.1089
PM7_Electronic_Energy_ev	-39931.95126
PM7_Dipole_Debye	4.29503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	377.8
PM7_COSMO_Volue_cubic_ang	453.3
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	3.3076077508692
OPENEYE_Name	[(1~{R},2~{R})-2,3-dihydroxy-1-(7-methoxy-2-oxo-chromen-6-yl)-3-methyl-butyl] (~{Z})-2-methylbut-2-enoate
SMILES	c1c2c(cc(c1C(C(C(C)(C)O)O)OC(=O)C(=CC)C)OC)oc(=O)cc2
Canonical_SMILES	C/C=C(C(=O)O[C@@H]([C@H](C(O)(C)C)O)c1cc2ccc(=O)oc2cc1OC)/C
InChI	1/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3
InChI_3D	1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18-/m1/s1
AuxInfo	1/0/N:13,14,15,16,17,10,7,8,1,2,11,3,4,5,6,9,18,19,12,20,21,24,22,25,26,23,27/E:(3,4)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;w10;s11;s10;s11;;;;s4;s18;s15s16s19;d9;d12;s5s9;s19;s20;s6s17;s12s18;s1;s2;s7;s8;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s24;s25;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.6385,-3.0972,0;1.1372,-2.2304,0;.6359,-1.3651,0;1.1397,-3.9625,0;2.1372,-2.229,0;-3.0972,-.6385,0;-3.4612,-2.005,0;-.8705,2.5031,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-2.5959,-1.5038,0;4.3446,1.5014,0;1.1347,-.4984,0;2.6052,1.5109,0;-1.2294,-1.8678,0;-2.0947,-2.3691,0;-.8675,1.5031,0;-.3641,-1.3666,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;.1385,-3.0979,0;.7071,-4.2131,0;1.5724,-3.7118,0;1.3903,-4.3951,0;2.1365,-1.729,0;2.1379,-2.729,0;2.6372,-2.2282,0;-3.5298,-.8891,0;-2.6645,-.3878,0;-3.3478,-.2058,0;-3.2106,-2.4377,0;-3.7118,-1.5724,0;-3.8939,-2.2556,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-.7294,-1.8671,0;-2.344,-2.8024,0;
Duplicates	ChEBI189293_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189293_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189293_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189293_s0.sdf