CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2932 (920)

Formula C₂₁H₁₈O₇

MW 382.37

InChIKey GROYKMASYUMFER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 2.6298

PSA 72.45

MR 95.764

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.66812

PM7_Total_Energy_ev -4886.82697

PM7_Electronic_Energy_ev -39508.08703

PM7_Dipole_Debye 5.73759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 346.98

PM7_COSMO_Volue_cubic_ang 411.46

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -4.481

PM7_Electronigativity_ev 4.481

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 2.41978320077127

OPENEYE_Name (5~{R},5~{a}~{R},8~{a}~{R})-5-(7-methoxy-1,3-benzodioxol-5-yl)-5~{a},8,8~{a},9-tetrahydro-5~{H}-isobenzofuro[6,5-f][1,3]benzodioxol-6-one

SMILES c1c(cc(c2c1OCO2)OC)C3c4cc5c(cc4CC6C3C(=O)OC6)OCO5

Canonical_SMILES COc1cc(cc2c1OCO2)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2

InChI 1/C21H18O7/c1-23-16-4-11(5-17-20(16)28-9-27-17)18-13-6-15-14(25-8-26-15)3-10(13)2-12-7-24-21(22)19(12)18/h3-6,12,18-19H,2,7-9H2,1H3

InChI_3D 1S/C21H18O7/c1-23-16-4-11(5-17-20(16)28-9-27-17)18-13-6-15-14(25-8-26-15)3-10(13)2-12-7-24-21(22)19(12)18/h3-6,12,18-19H,2,7-9H2,1H3/t12-,18+,19-/m0/s1

AuxInfo 1/0/N:21,14,2,4,1,3,15,16,17,6,5,20,7,9,10,12,8,18,19,11,13,22,28,27,24,25,23,26/rA:46cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1s4;d2;d3s6;s1;s2;s3d9;d8;d4s11;;s6;;;;s5s7;s13s18;s14s15s19;;d13;s8s17;s9s16;s10s16;s11s17;s13s15;s12s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;/rC:-6.2711,2.2032,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9414,3.3196,0;-5.2852,2.3744,0;-3.2957,-.4858,0;-3.2914,.523,0;-6.9171,2.9666,0;-1.5555,-.4928,0;-1.5481,.5155,0;-6.5728,3.9131,0;-5.5834,4.0936,0;-5.9974,.8422,0;-4.162,-.9852,0;-5.9975,-.7992,0;;-8.2013,3.9696,0;-4.162,1.0324,0;-5.0327,.5285,0;-5.0327,-.4858,0;-5.8844,5.7993,0;-6.3063,1.7933,0;-7.9236,3.0015,0;-.5987,-.8115,0;-.5868,.82,0;-7.3665,4.5328,0;-6.5938,.0214,0;-5.2415,5.0334,0;-6.4418,1.7333,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-4.4487,3.405,0;-3.8404,-1.3681,0;-4.4828,-1.3688,0;-5.7941,-1.256,0;-6.4305,-1.0492,0;.374,.3319,0;.3691,-.3373,0;-8.4361,4.4111,0;-8.6649,3.7823,0;-3.8393,1.4143,0;-4.5996,.2787,0;-5.4372,-.1919,0;-6.2674,5.4779,0;-5.5015,6.1208,0;-6.2059,6.1823,0;

Duplicates ChEBI2932

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2932.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2932.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2932.sdf

Formula	C₂₁H₁₈O₇
MW	382.37
InChIKey	GROYKMASYUMFER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	2.6298
PSA	72.45
MR	95.764
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.66812
PM7_Total_Energy_ev	-4886.82697
PM7_Electronic_Energy_ev	-39508.08703
PM7_Dipole_Debye	5.73759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	346.98
PM7_COSMO_Volue_cubic_ang	411.46
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-4.481
PM7_Electronigativity_ev	4.481
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	2.41978320077127
OPENEYE_Name	(5~{R},5~{a}~{R},8~{a}~{R})-5-(7-methoxy-1,3-benzodioxol-5-yl)-5~{a},8,8~{a},9-tetrahydro-5~{H}-isobenzofuro[6,5-f][1,3]benzodioxol-6-one
SMILES	c1c(cc(c2c1OCO2)OC)C3c4cc5c(cc4CC6C3C(=O)OC6)OCO5
Canonical_SMILES	COc1cc(cc2c1OCO2)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2
InChI	1/C21H18O7/c1-23-16-4-11(5-17-20(16)28-9-27-17)18-13-6-15-14(25-8-26-15)3-10(13)2-12-7-24-21(22)19(12)18/h3-6,12,18-19H,2,7-9H2,1H3
InChI_3D	1S/C21H18O7/c1-23-16-4-11(5-17-20(16)28-9-27-17)18-13-6-15-14(25-8-26-15)3-10(13)2-12-7-24-21(22)19(12)18/h3-6,12,18-19H,2,7-9H2,1H3/t12-,18+,19-/m0/s1
AuxInfo	1/0/N:21,14,2,4,1,3,15,16,17,6,5,20,7,9,10,12,8,18,19,11,13,22,28,27,24,25,23,26/rA:46cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1s4;d2;d3s6;s1;s2;s3d9;d8;d4s11;;s6;;;;s5s7;s13s18;s14s15s19;;d13;s8s17;s9s16;s10s16;s11s17;s13s15;s12s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;/rC:-6.2711,2.2032,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-4.9414,3.3196,0;-5.2852,2.3744,0;-3.2957,-.4858,0;-3.2914,.523,0;-6.9171,2.9666,0;-1.5555,-.4928,0;-1.5481,.5155,0;-6.5728,3.9131,0;-5.5834,4.0936,0;-5.9974,.8422,0;-4.162,-.9852,0;-5.9975,-.7992,0;;-8.2013,3.9696,0;-4.162,1.0324,0;-5.0327,.5285,0;-5.0327,-.4858,0;-5.8844,5.7993,0;-6.3063,1.7933,0;-7.9236,3.0015,0;-.5987,-.8115,0;-.5868,.82,0;-7.3665,4.5328,0;-6.5938,.0214,0;-5.2415,5.0334,0;-6.4418,1.7333,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-4.4487,3.405,0;-3.8404,-1.3681,0;-4.4828,-1.3688,0;-5.7941,-1.256,0;-6.4305,-1.0492,0;.374,.3319,0;.3691,-.3373,0;-8.4361,4.4111,0;-8.6649,3.7823,0;-3.8393,1.4143,0;-4.5996,.2787,0;-5.4372,-.1919,0;-6.2674,5.4779,0;-5.5015,6.1208,0;-6.2059,6.1823,0;
Duplicates	ChEBI2932
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2932.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2932.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2932.sdf