CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191397_t1 (105220)

Formula C₂₄H₂₄O₇

MW 424.45

InChIKey RYHLQSVMWLBCJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.9705

PSA 110.13

MR 113.197

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.31591

PM7_Total_Energy_ev -5338.01139

PM7_Electronic_Energy_ev -46027.06333

PM7_Dipole_Debye 3.8261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 413.95

PM7_COSMO_Volue_cubic_ang 508.22

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 3.096956216082881

OPENEYE_Name methyl (2~{S},3~{R})-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxo-tetrahydrofuran-2-carboxylate

SMILES c1cc(ccc1C2C(=O)C(=O)OC2(C(=O)OC)Cc3ccc(c(c3)CC=C(C)C)O)O

Canonical_SMILES COC(=O)[C@@]1(Cc2ccc(c(c2)CC=C(C)C)O)OC(=O)C(=O)[C@@H]1c1ccc(cc1)O

InChI 1/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,20,25-26H,6,13H2,1-3H3

InChI_3D 1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,20,25-26H,6,13H2,1-3H3/t20-,24-/m0/s1

AuxInfo 1/0/N:20,21,22,16,3,23,1,2,4,5,6,7,24,17,9,8,10,11,12,13,14,15,18,19,28,29,30,25,26,31,27/E:(1,2)(7,8)(9,10)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;s8;s13;s14;;d16;;s13s18;s17;s17;;s10s16;s9s19;d15;d18;s15s19;s11;s12;d14;s18s22;s1;s2;s3;s4;s5;s6;s7;s13;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s29;/rC:.6259,-2.3264,0;-1.0994,-2.1436,0;2.3137,2.6788,0;.5201,-3.326,0;-1.2053,-3.1432,0;2.8172,3.5488,0;.812,3.5479,0;-.1843,-1.7403,0;1.3136,2.6828,0;1.3156,4.4179,0;-.3961,-3.7395,0;2.3207,4.4228,0;;-1.0015,0,0;-1.308,.9518,0;.3123,6.1481,0;-.6877,6.1462,0;1.9093,.2372,0;.3118,.9518,0;-1.1893,7.0113,0;-1.1861,5.2792,0;3.6321,.4153,0;.8139,5.283,0;.8127,1.8173,0;-2.2592,1.2604,0;2.0121,-.7575,0;-.5007,1.5426,0;-.5014,-4.7339,0;2.8216,5.2883,0;-1.5903,-.8082,0;2.7193,.8236,0;1.0826,-2.1227,0;-1.5032,-1.8488,0;2.5626,2.2452,0;.9252,-3.619,0;-1.6628,-3.3449,0;3.3172,3.5468,0;.312,3.5477,0;.4889,-.1047,0;.5615,6.5816,0;-.7568,7.2621,0;-1.6219,6.7605,0;-1.4401,7.4438,0;-1.6195,5.5284,0;-.7526,5.03,0;-1.4352,4.8457,0;3.8363,.8717,0;4.0886,.2111,0;3.428,-.0411,0;1.2465,5.5338,0;.3814,5.0322,0;1.2455,1.5668,0;.38,2.0678,0;-.0971,-5.0281,0;3.3216,5.2877,0;

Duplicates ChEBI191397_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191397_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191397_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191397_t1.sdf

Formula	C₂₄H₂₄O₇
MW	424.45
InChIKey	RYHLQSVMWLBCJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.9705
PSA	110.13
MR	113.197
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.31591
PM7_Total_Energy_ev	-5338.01139
PM7_Electronic_Energy_ev	-46027.06333
PM7_Dipole_Debye	3.8261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	413.95
PM7_COSMO_Volue_cubic_ang	508.22
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	3.096956216082881
OPENEYE_Name	methyl (2~{S},3~{R})-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxo-tetrahydrofuran-2-carboxylate
SMILES	c1cc(ccc1C2C(=O)C(=O)OC2(C(=O)OC)Cc3ccc(c(c3)CC=C(C)C)O)O
Canonical_SMILES	COC(=O)[C@@]1(Cc2ccc(c(c2)CC=C(C)C)O)OC(=O)C(=O)[C@@H]1c1ccc(cc1)O
InChI	1/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,20,25-26H,6,13H2,1-3H3
InChI_3D	1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,20,25-26H,6,13H2,1-3H3/t20-,24-/m0/s1
AuxInfo	1/0/N:20,21,22,16,3,23,1,2,4,5,6,7,24,17,9,8,10,11,12,13,14,15,18,19,28,29,30,25,26,31,27/E:(1,2)(7,8)(9,10)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;s8;s13;s14;;d16;;s13s18;s17;s17;;s10s16;s9s19;d15;d18;s15s19;s11;s12;d14;s18s22;s1;s2;s3;s4;s5;s6;s7;s13;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s29;/rC:.6259,-2.3264,0;-1.0994,-2.1436,0;2.3137,2.6788,0;.5201,-3.326,0;-1.2053,-3.1432,0;2.8172,3.5488,0;.812,3.5479,0;-.1843,-1.7403,0;1.3136,2.6828,0;1.3156,4.4179,0;-.3961,-3.7395,0;2.3207,4.4228,0;;-1.0015,0,0;-1.308,.9518,0;.3123,6.1481,0;-.6877,6.1462,0;1.9093,.2372,0;.3118,.9518,0;-1.1893,7.0113,0;-1.1861,5.2792,0;3.6321,.4153,0;.8139,5.283,0;.8127,1.8173,0;-2.2592,1.2604,0;2.0121,-.7575,0;-.5007,1.5426,0;-.5014,-4.7339,0;2.8216,5.2883,0;-1.5903,-.8082,0;2.7193,.8236,0;1.0826,-2.1227,0;-1.5032,-1.8488,0;2.5626,2.2452,0;.9252,-3.619,0;-1.6628,-3.3449,0;3.3172,3.5468,0;.312,3.5477,0;.4889,-.1047,0;.5615,6.5816,0;-.7568,7.2621,0;-1.6219,6.7605,0;-1.4401,7.4438,0;-1.6195,5.5284,0;-.7526,5.03,0;-1.4352,4.8457,0;3.8363,.8717,0;4.0886,.2111,0;3.428,-.0411,0;1.2465,5.5338,0;.3814,5.0322,0;1.2455,1.5668,0;.38,2.0678,0;-.0971,-5.0281,0;3.3216,5.2877,0;
Duplicates	ChEBI191397_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191397_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191397_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191397_t1.sdf