CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195295_s0 (108432)

Formula C₂₄H₂₆O₇

MW 426.47

InChIKey FDRULGMDTDLXKD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.9491

PSA 109.36

MR 119.213

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.49041

PM7_Total_Energy_ev -5365.3454

PM7_Electronic_Energy_ev -46041.82822

PM7_Dipole_Debye 3.15295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 421.07

PM7_COSMO_Volue_cubic_ang 496.51

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 2.7395262490489474

OPENEYE_Name (2~{S})-4,8-dihydroxy-2-(1-hydroxy-1-methyl-ethyl)-10-methoxy-9-(3-methylbut-2-enyl)-1,2-dihydrofuro[3,2-a]xanthen-11-one

SMILES c1c2c(c3c(c1O)OC(C3)C(C)(C)O)c(=O)c4c(o2)cc(c(c4OC)CC=C(C)C)O

Canonical_SMILES COc1c(CC=C(C)C)c(O)cc2c1c(=O)c1c(o2)cc(c2c1C[C@H](O2)C(O)(C)C)O

InChI 1/C24H26O7/c1-11(2)6-7-12-14(25)9-17-20(23(12)29-5)21(27)19-13-8-18(24(3,4)28)31-22(13)15(26)10-16(19)30-17/h6,9-10,18,25-26,28H,7-8H2,1-5H3

InChI_3D 1S/C24H26O7/c1-11(2)6-7-12-14(25)9-17-20(23(12)29-5)21(27)19-13-8-18(24(3,4)28)31-22(13)15(26)10-16(19)30-17/h6,9-10,18,25-26,28H,7-8H2,1-5H3/t18-/m0/s1

AuxInfo 1/0/N:18,19,20,21,22,14,23,16,2,1,15,6,5,10,11,7,8,17,3,4,13,9,12,24,28,29,25,30,31,26,27/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;;d1s3;d2s4;s5;s2d6;s1d9;d4s6;s3s4;;d14;s5;s16;s15;s15;;;;s6s14;s17s20s21;d13;s7s8;s9s17;s10;s11;s24;s12s22;s1;s2;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;s29;s30;/rC:4.3494,-.5121,0;.8689,-.502,0;3.4788,.9979,0;1.7435,1.0042,0;4.3461,1.5014,0;.0009,1.0112,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;;5.2178,-.008,0;.8753,1.5107,0;2.6126,1.5041,0;-1.7284,2.0159,0;-2.5958,1.5183,0;4.3426,2.5101,0;6.0926,2.5101,0;-3.4604,2.0207,0;-2.5985,.5183,0;7.0926,4.2601,0;6.0926,5.2601,0;.0195,3.7646,0;-.8638,1.5136,0;6.0926,4.2601,0;2.616,2.5041,0;2.6045,-.5048,0;6.0926,1.4998,0;-.8663,-.4995,0;6.0844,-.5069,0;5.0926,4.2601,0;.8833,3.2607,0;4.3504,-1.0121,0;.8682,-1.002,0;-1.727,2.5159,0;3.8426,2.5089,0;4.342,3.0101,0;6.5926,2.5101,0;-3.2093,2.453,0;-3.7116,1.5884,0;-3.8928,2.2719,0;-3.0985,.5197,0;-2.0985,.5169,0;-2.5999,.0183,0;7.0926,3.7601,0;7.0926,4.7601,0;7.5926,4.2601,0;6.5926,5.2601,0;5.5926,5.2601,0;6.0926,5.7601,0;-.2324,3.3327,0;-.4123,4.0166,0;.2715,4.1965,0;-.6126,1.9459,0;-1.1149,1.0812,0;-.8666,-.9995,0;6.5171,-.2564,0;4.8426,4.6931,0;

Duplicates ChEBI195295_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195295_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195295_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195295_s0.sdf

Formula	C₂₄H₂₆O₇
MW	426.47
InChIKey	FDRULGMDTDLXKD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.9491
PSA	109.36
MR	119.213
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.49041
PM7_Total_Energy_ev	-5365.3454
PM7_Electronic_Energy_ev	-46041.82822
PM7_Dipole_Debye	3.15295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	421.07
PM7_COSMO_Volue_cubic_ang	496.51
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	2.7395262490489474
OPENEYE_Name	(2~{S})-4,8-dihydroxy-2-(1-hydroxy-1-methyl-ethyl)-10-methoxy-9-(3-methylbut-2-enyl)-1,2-dihydrofuro[3,2-a]xanthen-11-one
SMILES	c1c2c(c3c(c1O)OC(C3)C(C)(C)O)c(=O)c4c(o2)cc(c(c4OC)CC=C(C)C)O
Canonical_SMILES	COc1c(CC=C(C)C)c(O)cc2c1c(=O)c1c(o2)cc(c2c1C[C@H](O2)C(O)(C)C)O
InChI	1/C24H26O7/c1-11(2)6-7-12-14(25)9-17-20(23(12)29-5)21(27)19-13-8-18(24(3,4)28)31-22(13)15(26)10-16(19)30-17/h6,9-10,18,25-26,28H,7-8H2,1-5H3
InChI_3D	1S/C24H26O7/c1-11(2)6-7-12-14(25)9-17-20(23(12)29-5)21(27)19-13-8-18(24(3,4)28)31-22(13)15(26)10-16(19)30-17/h6,9-10,18,25-26,28H,7-8H2,1-5H3/t18-/m0/s1
AuxInfo	1/0/N:18,19,20,21,22,14,23,16,2,1,15,6,5,10,11,7,8,17,3,4,13,9,12,24,28,29,25,30,31,26,27/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;;d1s3;d2s4;s5;s2d6;s1d9;d4s6;s3s4;;d14;s5;s16;s15;s15;;;;s6s14;s17s20s21;d13;s7s8;s9s17;s10;s11;s24;s12s22;s1;s2;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;s29;s30;/rC:4.3494,-.5121,0;.8689,-.502,0;3.4788,.9979,0;1.7435,1.0042,0;4.3461,1.5014,0;.0009,1.0112,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;;5.2178,-.008,0;.8753,1.5107,0;2.6126,1.5041,0;-1.7284,2.0159,0;-2.5958,1.5183,0;4.3426,2.5101,0;6.0926,2.5101,0;-3.4604,2.0207,0;-2.5985,.5183,0;7.0926,4.2601,0;6.0926,5.2601,0;.0195,3.7646,0;-.8638,1.5136,0;6.0926,4.2601,0;2.616,2.5041,0;2.6045,-.5048,0;6.0926,1.4998,0;-.8663,-.4995,0;6.0844,-.5069,0;5.0926,4.2601,0;.8833,3.2607,0;4.3504,-1.0121,0;.8682,-1.002,0;-1.727,2.5159,0;3.8426,2.5089,0;4.342,3.0101,0;6.5926,2.5101,0;-3.2093,2.453,0;-3.7116,1.5884,0;-3.8928,2.2719,0;-3.0985,.5197,0;-2.0985,.5169,0;-2.5999,.0183,0;7.0926,3.7601,0;7.0926,4.7601,0;7.5926,4.2601,0;6.5926,5.2601,0;5.5926,5.2601,0;6.0926,5.7601,0;-.2324,3.3327,0;-.4123,4.0166,0;.2715,4.1965,0;-.6126,1.9459,0;-1.1149,1.0812,0;-.8666,-.9995,0;6.5171,-.2564,0;4.8426,4.6931,0;
Duplicates	ChEBI195295_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195295_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195295_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195295_s0.sdf