CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9127 (4109)

Formula C₂₀H₂₀O₇

MW 372.37

InChIKey OJVGWDJIYBTWDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 2.8685

PSA 75.61

MR 93.976

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.36224

PM7_Total_Energy_ev -4791.32919

PM7_Electronic_Energy_ev -36426.33525

PM7_Dipole_Debye 3.34599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.37

PM7_LUMO_Energy_ev -0.177

PM7_COSMO_Area_square_ang 368.06

PM7_COSMO_Volue_cubic_ang 413.23

PM7_Electron_Affinity_ev 0.177

PM7_Ionization_Energy_ev 8.37

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 2.2290738740388134

OPENEYE_Name 4-[[(3~{S},3~{a}~{R},6~{R},6~{a}~{R})-3-(1,3-benzodioxol-5-yl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxy-phenol

SMILES c1cc2c(cc1C3C4COC(C4CO3)Oc5ccc(c(c5)OC)O)OCO2

Canonical_SMILES COc1cc(ccc1O)O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2

InChI 1/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3

InChI_3D 1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1

AuxInfo 1/0/N:20,1,3,4,2,5,6,14,13,15,7,10,18,17,11,8,12,9,16,19,25,27,23,24,21,22,26/rA:47cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s5d8;s3d6;s4;s6d11;;;;s7;s13;s14s16s17;s17;;s8s15;s9s15;s13s16;s14s19;s11;s10s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s25;/rC:;.868,.5079,0;-5.6547,-1.982,0;-6.6478,-2.0996,0;.868,-1.5037,0;-5.8538,-.2583,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-5.2547,-1.0654,0;-7.2469,-1.2924,0;-6.853,-.3677,0;-2.2774,-.6986,0;-1.8118,-3.1555,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.4829,-1.6831,0;-1.6124,-2.1755,0;-3.22,-2.3588,0;-8.4424,.3205,0;2.6938,.311,0;2.6938,-1.3184,0;-1.2778,-.5897,0;-2.8055,-3.2688,0;-8.24,-1.4101,0;-4.2611,-.9522,0;-7.449,.4352,0;-.4337,.2487,0;.868,1.0079,0;-5.3567,-2.3835,0;-6.8458,-2.5587,0;.8677,-2.0037,0;-5.6538,.1999,0;-2.2793,-.1986,0;-2.7749,-.6482,0;-1.8073,-3.6554,0;-1.3141,-3.2033,0;3.6573,-.169,0;3.6574,-.8382,0;-.5718,-1.9118,0;-2.9174,-1.4358,0;-1.6661,-1.6784,0;-3.6509,-2.6126,0;-8.3851,-.1762,0;-8.9391,.2632,0;-8.4998,.8172,0;-8.4373,-1.8695,0;

Duplicates ChEBI9127

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9127.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9127.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9127.sdf

Formula	C₂₀H₂₀O₇
MW	372.37
InChIKey	OJVGWDJIYBTWDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	2.8685
PSA	75.61
MR	93.976
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.36224
PM7_Total_Energy_ev	-4791.32919
PM7_Electronic_Energy_ev	-36426.33525
PM7_Dipole_Debye	3.34599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.37
PM7_LUMO_Energy_ev	-0.177
PM7_COSMO_Area_square_ang	368.06
PM7_COSMO_Volue_cubic_ang	413.23
PM7_Electron_Affinity_ev	0.177
PM7_Ionization_Energy_ev	8.37
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	2.2290738740388134
OPENEYE_Name	4-[[(3~{S},3~{a}~{R},6~{R},6~{a}~{R})-3-(1,3-benzodioxol-5-yl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxy-phenol
SMILES	c1cc2c(cc1C3C4COC(C4CO3)Oc5ccc(c(c5)OC)O)OCO2
Canonical_SMILES	COc1cc(ccc1O)O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2
InChI	1/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3
InChI_3D	1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1
AuxInfo	1/0/N:20,1,3,4,2,5,6,14,13,15,7,10,18,17,11,8,12,9,16,19,25,27,23,24,21,22,26/rA:47cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s2;s5d8;s3d6;s4;s6d11;;;;s7;s13;s14s16s17;s17;;s8s15;s9s15;s13s16;s14s19;s11;s10s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s25;/rC:;.868,.5079,0;-5.6547,-1.982,0;-6.6478,-2.0996,0;.868,-1.5037,0;-5.8538,-.2583,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-5.2547,-1.0654,0;-7.2469,-1.2924,0;-6.853,-.3677,0;-2.2774,-.6986,0;-1.8118,-3.1555,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.4829,-1.6831,0;-1.6124,-2.1755,0;-3.22,-2.3588,0;-8.4424,.3205,0;2.6938,.311,0;2.6938,-1.3184,0;-1.2778,-.5897,0;-2.8055,-3.2688,0;-8.24,-1.4101,0;-4.2611,-.9522,0;-7.449,.4352,0;-.4337,.2487,0;.868,1.0079,0;-5.3567,-2.3835,0;-6.8458,-2.5587,0;.8677,-2.0037,0;-5.6538,.1999,0;-2.2793,-.1986,0;-2.7749,-.6482,0;-1.8073,-3.6554,0;-1.3141,-3.2033,0;3.6573,-.169,0;3.6574,-.8382,0;-.5718,-1.9118,0;-2.9174,-1.4358,0;-1.6661,-1.6784,0;-3.6509,-2.6126,0;-8.3851,-.1762,0;-8.9391,.2632,0;-8.4998,.8172,0;-8.4373,-1.8695,0;
Duplicates	ChEBI9127
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9127.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9127.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9127.sdf