CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191851_s0 (105592)

Formula C₂₂H₂₂O₆

MW 382.41

InChIKey KSXQVRGDUCBPNX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.8218

PSA 85.22

MR 105.127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.45517

PM7_Total_Energy_ev -4770.24779

PM7_Electronic_Energy_ev -38946.18108

PM7_Dipole_Debye 6.59471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 379.51

PM7_COSMO_Volue_cubic_ang 446.49

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.5823080535336933

OPENEYE_Name (3~{R})-7-hydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-8-yl)-5-methoxy-chromane-8-carbaldehyde

SMILES c1cc(c2c(c1C3Cc4c(c(c(cc4OC)O)C=O)OC3)OC(C=C2)(C)C)O

Canonical_SMILES COc1cc(O)c(c2c1C[C@@H](CO2)c1ccc(c2c1OC(C)(C)C=C2)O)C=O

InChI 1/C22H22O6/c1-22(2)7-6-14-17(24)5-4-13(21(14)28-22)12-8-15-19(26-3)9-18(25)16(10-23)20(15)27-11-12/h4-7,9-10,12,24-25H,8,11H2,1-3H3

InChI_3D 1S/C22H22O6/c1-22(2)7-6-14-17(24)5-4-13(21(14)28-22)12-8-15-19(26-3)9-18(25)16(10-23)20(15)27-11-12/h4-7,9-10,12,24-25H,8,11H2,1-3H3/t12-/m0/s1

AuxInfo 1/0/N:20,21,22,1,2,13,14,16,3,15,17,18,6,4,7,5,10,11,12,9,8,19,23,26,27,28,24,25/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;s4d6;d5s7;s2d4;d3s5;s3d7;s4;d13;s5;s7;;s6s16s17;s14;s19;s19;;d15;s9s17;s8s19;s10;s11;s12s22;s1;s2;s3;s13;s14;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:0,1.0057,0;;.2666,6.6876,0;1.736,-.0012,0;-1.0756,5.5724,0;.868,1.5138,0;.566,4.9776,0;1.7374,1.0057,0;-.4256,4.8032,0;.868,-.4978,0;-.7241,6.5148,0;.9061,5.918,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.0607,5.4009,0;1.2095,4.2101,0;-.1244,3.0895,0;.8674,3.2638,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;3.2717,5.4527,0;-2.4048,4.462,0;-.7742,3.8615,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.3632,7.284,0;2.63,6.2196,0;-.4338,1.2544,0;-.4327,-.2506,0;.4392,7.1569,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.3813,5.7847,0;1.6428,3.9607,0;1.5307,4.5933,0;-.5572,2.8391,0;.0467,2.6197,0;1.3599,3.1776,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;4.5497,1.32,0;4.9541,.74,0;4.3741,.3356,0;2.8883,5.1318,0;3.6552,5.7736,0;3.5926,5.0692,0;1.3004,-1.748,0;-1.1899,7.753,0;

Duplicates ChEBI191851_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191851_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191851_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191851_s0.sdf

Formula	C₂₂H₂₂O₆
MW	382.41
InChIKey	KSXQVRGDUCBPNX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.8218
PSA	85.22
MR	105.127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.45517
PM7_Total_Energy_ev	-4770.24779
PM7_Electronic_Energy_ev	-38946.18108
PM7_Dipole_Debye	6.59471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	379.51
PM7_COSMO_Volue_cubic_ang	446.49
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.5823080535336933
OPENEYE_Name	(3~{R})-7-hydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-8-yl)-5-methoxy-chromane-8-carbaldehyde
SMILES	c1cc(c2c(c1C3Cc4c(c(c(cc4OC)O)C=O)OC3)OC(C=C2)(C)C)O
Canonical_SMILES	COc1cc(O)c(c2c1C[C@@H](CO2)c1ccc(c2c1OC(C)(C)C=C2)O)C=O
InChI	1/C22H22O6/c1-22(2)7-6-14-17(24)5-4-13(21(14)28-22)12-8-15-19(26-3)9-18(25)16(10-23)20(15)27-11-12/h4-7,9-10,12,24-25H,8,11H2,1-3H3
InChI_3D	1S/C22H22O6/c1-22(2)7-6-14-17(24)5-4-13(21(14)28-22)12-8-15-19(26-3)9-18(25)16(10-23)20(15)27-11-12/h4-7,9-10,12,24-25H,8,11H2,1-3H3/t12-/m0/s1
AuxInfo	1/0/N:20,21,22,1,2,13,14,16,3,15,17,18,6,4,7,5,10,11,12,9,8,19,23,26,27,28,24,25/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;s4d6;d5s7;s2d4;d3s5;s3d7;s4;d13;s5;s7;;s6s16s17;s14;s19;s19;;d15;s9s17;s8s19;s10;s11;s12s22;s1;s2;s3;s13;s14;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:0,1.0057,0;;.2666,6.6876,0;1.736,-.0012,0;-1.0756,5.5724,0;.868,1.5138,0;.566,4.9776,0;1.7374,1.0057,0;-.4256,4.8032,0;.868,-.4978,0;-.7241,6.5148,0;.9061,5.918,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.0607,5.4009,0;1.2095,4.2101,0;-.1244,3.0895,0;.8674,3.2638,0;3.4774,1.0034,0;4.0803,2.6462,0;4.4619,.8278,0;3.2717,5.4527,0;-2.4048,4.462,0;-.7742,3.8615,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.3632,7.284,0;2.63,6.2196,0;-.4338,1.2544,0;-.4327,-.2506,0;.4392,7.1569,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.3813,5.7847,0;1.6428,3.9607,0;1.5307,4.5933,0;-.5572,2.8391,0;.0467,2.6197,0;1.3599,3.1776,0;3.611,2.8185,0;4.2526,3.1156,0;4.5497,2.474,0;4.5497,1.32,0;4.9541,.74,0;4.3741,.3356,0;2.8883,5.1318,0;3.6552,5.7736,0;3.5926,5.0692,0;1.3004,-1.748,0;-1.1899,7.753,0;
Duplicates	ChEBI191851_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191851_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191851_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191851_s0.sdf