CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17099 (6139)

Formula C₂₇H₂₈O₅

MW 432.52

InChIKey LFDYHAWYVIBCDT-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 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.9822

PSA 86.99

MR 127.988

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.16921

PM7_Total_Energy_ev -5169.61569

PM7_Electronic_Energy_ev -44210.75106

PM7_Dipole_Debye 3.99493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 463.11

PM7_COSMO_Volue_cubic_ang 546.98

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 3.435314069673238

OPENEYE_Name (5~{Z})-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylene]furan-2-one

SMILES c1cc(c(cc1C2=C(C(=Cc3ccc(c(c3)CC=C(C)C)O)OC2=O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)/C=C/1OC(=O)C(=C1O)c1ccc(c(c1)CC=C(C)C)O)C

InChI 1/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3

InChI_3D 1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-

AuxInfo 1/0/N:24,25,22,23,19,18,2,27,26,1,4,3,6,17,5,21,20,8,10,9,7,12,11,15,13,14,16,31,30,32,28,29/E:(1,2)(3,4)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;s7;d13;s14;s13;s8w15;;;d18;d19;s20;s20;s21;s21;s9s18;s10s19;d16;s15s16;s11;s12;s14;s1;s2;s3;s4;s5;s6;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s31;s32;/rC:-.1806,-1.7212,0;4.5143,.3971,0;-.7726,-2.5336,0;5.2603,-.2765,0;-1.583,-.6995,0;3.3515,-.8906,0;-.5888,-.8082,0;3.5636,.0867,0;-2.1749,-1.512,0;4.0976,-1.5642,0;-1.7727,-2.4331,0;5.0558,-1.2606,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;-4.163,-1.2944,0;3.6733,-3.5187,0;-4.5658,-.3792,0;4.4135,-4.1911,0;-5.5599,-.2704,0;-3.9746,.4273,0;4.2013,-5.1683,0;5.3659,-3.8862,0;-3.1689,-1.4032,0;3.8854,-2.5415,0;-1.2577,1.2604,0;.5008,1.5426,0;-2.3615,-3.2414,0;5.798,-1.9308,0;1.5883,-.8097,0;.3166,-1.7734,0;4.6182,.8862,0;-.5684,-2.9901,0;5.7356,-.1213,0;-1.7851,-.2422,0;2.8756,-1.0437,0;2.3694,1.7484,0;-4.4586,-1.6977,0;3.1971,-3.6712,0;-5.6143,-.7674,0;-5.5055,.2266,0;-6.0569,-.216,0;-3.5714,.1317,0;-4.3779,.723,0;-3.679,.8306,0;3.7127,-5.0622,0;4.6899,-5.2744,0;4.0952,-5.6569,0;5.5183,-4.3624,0;5.2134,-3.41,0;5.8421,-3.7338,0;-3.2233,-1.9002,0;-3.1145,-.9062,0;3.3968,-2.4354,0;4.374,-2.6476,0;-2.1587,-3.6984,0;6.2737,-1.777,0;1.3844,-1.2663,0;

Duplicates ChEBI17099

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17099.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17099.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17099.sdf

Formula	C₂₇H₂₈O₅
MW	432.52
InChIKey	LFDYHAWYVIBCDT-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	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.9822
PSA	86.99
MR	127.988
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.16921
PM7_Total_Energy_ev	-5169.61569
PM7_Electronic_Energy_ev	-44210.75106
PM7_Dipole_Debye	3.99493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	463.11
PM7_COSMO_Volue_cubic_ang	546.98
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	3.435314069673238
OPENEYE_Name	(5~{Z})-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylene]furan-2-one
SMILES	c1cc(c(cc1C2=C(C(=Cc3ccc(c(c3)CC=C(C)C)O)OC2=O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)/C=C/1OC(=O)C(=C1O)c1ccc(c(c1)CC=C(C)C)O)C
InChI	1/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3
InChI_3D	1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-
AuxInfo	1/0/N:24,25,22,23,19,18,2,27,26,1,4,3,6,17,5,21,20,8,10,9,7,12,11,15,13,14,16,31,30,32,28,29/E:(1,2)(3,4)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s6;s3d9;s4d10;s7;d13;s14;s13;s8w15;;;d18;d19;s20;s20;s21;s21;s9s18;s10s19;d16;s15s16;s11;s12;s14;s1;s2;s3;s4;s5;s6;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s31;s32;/rC:-.1806,-1.7212,0;4.5143,.3971,0;-.7726,-2.5336,0;5.2603,-.2765,0;-1.583,-.6995,0;3.3515,-.8906,0;-.5888,-.8082,0;3.5636,.0867,0;-2.1749,-1.512,0;4.0976,-1.5642,0;-1.7727,-2.4331,0;5.0558,-1.2606,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;-4.163,-1.2944,0;3.6733,-3.5187,0;-4.5658,-.3792,0;4.4135,-4.1911,0;-5.5599,-.2704,0;-3.9746,.4273,0;4.2013,-5.1683,0;5.3659,-3.8862,0;-3.1689,-1.4032,0;3.8854,-2.5415,0;-1.2577,1.2604,0;.5008,1.5426,0;-2.3615,-3.2414,0;5.798,-1.9308,0;1.5883,-.8097,0;.3166,-1.7734,0;4.6182,.8862,0;-.5684,-2.9901,0;5.7356,-.1213,0;-1.7851,-.2422,0;2.8756,-1.0437,0;2.3694,1.7484,0;-4.4586,-1.6977,0;3.1971,-3.6712,0;-5.6143,-.7674,0;-5.5055,.2266,0;-6.0569,-.216,0;-3.5714,.1317,0;-4.3779,.723,0;-3.679,.8306,0;3.7127,-5.0622,0;4.6899,-5.2744,0;4.0952,-5.6569,0;5.5183,-4.3624,0;5.2134,-3.41,0;5.8421,-3.7338,0;-3.2233,-1.9002,0;-3.1145,-.9062,0;3.3968,-2.4354,0;4.374,-2.6476,0;-2.1587,-3.6984,0;6.2737,-1.777,0;1.3844,-1.2663,0;
Duplicates	ChEBI17099
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17099.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17099.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17099.sdf