CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177975_s0 (94179)

Formula C₂₅H₂₆O₆

MW 422.48

InChIKey VEBKLRPESKIERY-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 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 5.2866

PSA 100.13

MR 118.664

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.41423

PM7_Total_Energy_ev -5193.15124

PM7_Electronic_Energy_ev -44783.76623

PM7_Dipole_Debye 4.02944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 429.52

PM7_COSMO_Volue_cubic_ang 505.64

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -4.556

PM7_Electronigativity_ev 4.556

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 2.690142042509072

OPENEYE_Name (2~{S})-5-hydroxy-8-(1-hydroxy-1-methyl-ethyl)-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[2,3-h]chromen-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(c4cc(oc4c(c3O)CC=C(C)C)C(C)(C)O)O2)O

Canonical_SMILES CC(=CCc1c(O)c2C(=O)C[C@H](Oc2c2c1oc(c2)C(O)(C)C)c1ccc(cc1)O)C

InChI 1/C25H26O6/c1-13(2)5-10-16-22(28)21-18(27)12-19(14-6-8-15(26)9-7-14)30-24(21)17-11-20(25(3,4)29)31-23(16)17/h5-9,11,19,26,28-29H,10,12H2,1-4H3

InChI_3D 1S/C25H26O6/c1-13(2)5-10-16-22(28)21-18(27)12-19(14-6-8-15(26)9-7-14)30-24(21)17-11-20(25(3,4)29)31-23(16)17/h5-9,11,19,26,28-29H,10,12H2,1-4H3/t19-/m0/s1

AuxInfo 1/0/N:20,21,22,23,16,1,2,3,4,24,5,18,17,8,12,9,6,15,19,14,7,13,10,11,25,29,26,30,31,28,27/E:(1,2)(3,4)(6,7)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;;d6s9;s6d7;s3d4;s7d9;d5;s7;;d16;s15;s8s18;s17;s17;;;s9s16;s14s22s23;d15;s10s14;s11s19;s12;s13;s25;s1;s2;s3;s4;s5;s16;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;s31;/rC:-1.3316,2.111,0;.2964,2.7106,0;-1.6791,3.0542,0;-.051,3.6539,0;2.814,2.4976,0;2.6012,1.5124,0;1.7371,0,0;-.3456,1.944,0;3.4748,.0022,0;3.4726,1.0054,0;1.7358,1.0056,0;-1.0405,3.8305,0;2.6038,-.4989,0;3.817,2.5999,0;.8679,-.4978,0;4.8407,.3687,0;5.8407,.369,0;;0,1.0056,0;6.3404,1.2352,0;6.341,-.4968,0;5.1842,2.9615,0;3.4554,3.9671,0;4.341,-.4975,0;4.3198,3.4643,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;-1.3862,4.7688,0;2.6037,-1.4989,0;4.8225,4.3287,0;-1.651,1.7262,0;.789,2.625,0;-2.1721,3.1377,0;.27,4.0372,0;2.4806,2.8702,0;4.5906,.8016,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;5.9073,1.4851,0;6.7735,.9853,0;6.5903,1.6683,0;6.7739,-.2467,0;5.9081,-.747,0;6.5911,-.9298,0;4.9328,2.5293,0;5.4356,3.3938,0;5.6164,2.7102,0;3.7067,4.3993,0;3.204,3.5349,0;3.0231,4.2185,0;4.7741,-.7474,0;4.0911,-.9306,0;-1.8789,4.8537,0;3.0367,-1.749,0;5.3225,4.3271,0;

Duplicates ChEBI177975_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177975_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177975_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177975_s0.sdf

Formula	C₂₅H₂₆O₆
MW	422.48
InChIKey	VEBKLRPESKIERY-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	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	5.2866
PSA	100.13
MR	118.664
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.41423
PM7_Total_Energy_ev	-5193.15124
PM7_Electronic_Energy_ev	-44783.76623
PM7_Dipole_Debye	4.02944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	429.52
PM7_COSMO_Volue_cubic_ang	505.64
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-4.556
PM7_Electronigativity_ev	4.556
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	2.690142042509072
OPENEYE_Name	(2~{S})-5-hydroxy-8-(1-hydroxy-1-methyl-ethyl)-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[2,3-h]chromen-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c4cc(oc4c(c3O)CC=C(C)C)C(C)(C)O)O2)O
Canonical_SMILES	CC(=CCc1c(O)c2C(=O)C[C@H](Oc2c2c1oc(c2)C(O)(C)C)c1ccc(cc1)O)C
InChI	1/C25H26O6/c1-13(2)5-10-16-22(28)21-18(27)12-19(14-6-8-15(26)9-7-14)30-24(21)17-11-20(25(3,4)29)31-23(16)17/h5-9,11,19,26,28-29H,10,12H2,1-4H3
InChI_3D	1S/C25H26O6/c1-13(2)5-10-16-22(28)21-18(27)12-19(14-6-8-15(26)9-7-14)30-24(21)17-11-20(25(3,4)29)31-23(16)17/h5-9,11,19,26,28-29H,10,12H2,1-4H3/t19-/m0/s1
AuxInfo	1/0/N:20,21,22,23,16,1,2,3,4,24,5,18,17,8,12,9,6,15,19,14,7,13,10,11,25,29,26,30,31,28,27/E:(1,2)(3,4)(6,7)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;;d6s9;s6d7;s3d4;s7d9;d5;s7;;d16;s15;s8s18;s17;s17;;;s9s16;s14s22s23;d15;s10s14;s11s19;s12;s13;s25;s1;s2;s3;s4;s5;s16;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;s31;/rC:-1.3316,2.111,0;.2964,2.7106,0;-1.6791,3.0542,0;-.051,3.6539,0;2.814,2.4976,0;2.6012,1.5124,0;1.7371,0,0;-.3456,1.944,0;3.4748,.0022,0;3.4726,1.0054,0;1.7358,1.0056,0;-1.0405,3.8305,0;2.6038,-.4989,0;3.817,2.5999,0;.8679,-.4978,0;4.8407,.3687,0;5.8407,.369,0;;0,1.0056,0;6.3404,1.2352,0;6.341,-.4968,0;5.1842,2.9615,0;3.4554,3.9671,0;4.341,-.4975,0;4.3198,3.4643,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;-1.3862,4.7688,0;2.6037,-1.4989,0;4.8225,4.3287,0;-1.651,1.7262,0;.789,2.625,0;-2.1721,3.1377,0;.27,4.0372,0;2.4806,2.8702,0;4.5906,.8016,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9178,0;5.9073,1.4851,0;6.7735,.9853,0;6.5903,1.6683,0;6.7739,-.2467,0;5.9081,-.747,0;6.5911,-.9298,0;4.9328,2.5293,0;5.4356,3.3938,0;5.6164,2.7102,0;3.7067,4.3993,0;3.204,3.5349,0;3.0231,4.2185,0;4.7741,-.7474,0;4.0911,-.9306,0;-1.8789,4.8537,0;3.0367,-1.749,0;5.3225,4.3271,0;
Duplicates	ChEBI177975_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177975_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177975_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177975_s0.sdf