CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI79 (97)

Formula C₂₁H₂₄O₆

MW 372.42

InChIKey NQWVSMVXKMHKTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.9924

PSA 74.22

MR 100.6

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.10947

PM7_Total_Energy_ev -4673.96458

PM7_Electronic_Energy_ev -39939.32066

PM7_Dipole_Debye 2.27836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 343.74

PM7_COSMO_Volue_cubic_ang 462.05

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.3091083932297702

OPENEYE_Name (3~{R},4~{R})-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one

SMILES c1cc(c(cc1CC2C(=O)OCC2Cc3ccc(c(c3)OC)OC)OC)O

Canonical_SMILES COc1cc(ccc1OC)C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)OC)O

InChI 1/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3

InChI_3D 1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1

AuxInfo 1/0/N:17,18,19,1,2,3,4,21,20,5,6,14,8,7,16,15,9,10,11,12,13,24,22,25,26,27,23/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s13;s14s15;;;;s7s15;s8s16;d13;s13s14;s9;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:-3.3598,.1763,0;4.3619,.165,0;-4.3393,-.0256,0;5.3407,-.0402,0;-3.0046,-1.5221,0;4.001,-1.5321,0;-2.6909,-.5671,0;3.6905,-.5761,0;-4.6529,-.9806,0;5.6511,-.9963,0;-3.9872,-1.7337,0;4.9829,-1.7471,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;7.2969,-.4564,0;-5.2781,-2.8885,0;4.6225,-3.4412,0;-1.7124,-.3609,0;2.7127,-.3666,0;-1.2577,1.2604,0;.5008,1.5426,0;-5.6324,-1.1825,0;6.6298,-1.2014,0;-4.2993,-2.6838,0;5.2917,-2.6982,0;-3.2038,.6513,0;4.2075,.6406,0;-4.6721,.3475,0;5.6747,.3318,0;-2.6701,-1.8937,0;3.6652,-1.9027,0;1.5638,1.3845,0;1.7697,.7476,0;.0518,-.4973,0;.9488,-.4972,0;6.9244,-.1229,0;7.6694,-.7899,0;7.6304,-.0839,0;-5.3805,-2.3991,0;-5.1757,-3.3779,0;-5.7675,-2.9909,0;4.2509,-3.1066,0;4.994,-3.7758,0;4.2878,-3.8127,0;-1.8155,.1284,0;-1.6093,-.8501,0;2.6079,-.8555,0;2.8174,.1223,0;-5.9646,-.8089,0;

Duplicates ChEBI79

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI79.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI79.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI79.sdf

Formula	C₂₁H₂₄O₆
MW	372.42
InChIKey	NQWVSMVXKMHKTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.9924
PSA	74.22
MR	100.6
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.10947
PM7_Total_Energy_ev	-4673.96458
PM7_Electronic_Energy_ev	-39939.32066
PM7_Dipole_Debye	2.27836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	343.74
PM7_COSMO_Volue_cubic_ang	462.05
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.3091083932297702
OPENEYE_Name	(3~{R},4~{R})-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one
SMILES	c1cc(c(cc1CC2C(=O)OCC2Cc3ccc(c(c3)OC)OC)OC)O
Canonical_SMILES	COc1cc(ccc1OC)C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)OC)O
InChI	1/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3
InChI_3D	1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
AuxInfo	1/0/N:17,18,19,1,2,3,4,21,20,5,6,14,8,7,16,15,9,10,11,12,13,24,22,25,26,27,23/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s13;s14s15;;;;s7s15;s8s16;d13;s13s14;s9;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:-3.3598,.1763,0;4.3619,.165,0;-4.3393,-.0256,0;5.3407,-.0402,0;-3.0046,-1.5221,0;4.001,-1.5321,0;-2.6909,-.5671,0;3.6905,-.5761,0;-4.6529,-.9806,0;5.6511,-.9963,0;-3.9872,-1.7337,0;4.9829,-1.7471,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;7.2969,-.4564,0;-5.2781,-2.8885,0;4.6225,-3.4412,0;-1.7124,-.3609,0;2.7127,-.3666,0;-1.2577,1.2604,0;.5008,1.5426,0;-5.6324,-1.1825,0;6.6298,-1.2014,0;-4.2993,-2.6838,0;5.2917,-2.6982,0;-3.2038,.6513,0;4.2075,.6406,0;-4.6721,.3475,0;5.6747,.3318,0;-2.6701,-1.8937,0;3.6652,-1.9027,0;1.5638,1.3845,0;1.7697,.7476,0;.0518,-.4973,0;.9488,-.4972,0;6.9244,-.1229,0;7.6694,-.7899,0;7.6304,-.0839,0;-5.3805,-2.3991,0;-5.1757,-3.3779,0;-5.7675,-2.9909,0;4.2509,-3.1066,0;4.994,-3.7758,0;4.2878,-3.8127,0;-1.8155,.1284,0;-1.6093,-.8501,0;2.6079,-.8555,0;2.8174,.1223,0;-5.9646,-.8089,0;
Duplicates	ChEBI79
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI79.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI79.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI79.sdf