CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183072_s0 (97949)

Formula C₂₂H₂₆O₄

MW 354.45

InChIKey NSRDRTYZFNOWIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.307

PSA 58.92

MR 104.432

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.8091

PM7_Total_Energy_ev -4234.04619

PM7_Electronic_Energy_ev -34642.75193

PM7_Dipole_Debye 2.89646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 376.41

PM7_COSMO_Volue_cubic_ang 444.75

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 2.5294793318233295

OPENEYE_Name (2~{R})-2-[2-[3-(hydroxymethyl)-4-methoxy-2,6-dimethyl-phenyl]ethyl]-2-methyl-chromen-6-ol

SMILES c1cc(cc2c1OC(C=C2)(C)CCc3c(cc(c(c3C)CO)OC)C)O

Canonical_SMILES COc1cc(C)c(c(c1CO)C)CC[C@]1(C)C=Cc2c(O1)ccc(c2)O

InChI 1/C22H26O4/c1-14-11-21(25-4)19(13-23)15(2)18(14)8-10-22(3)9-7-16-12-17(24)5-6-20(16)26-22/h5-7,9,11-12,23-24H,8,10,13H2,1-4H3

InChI_3D 1S/C22H26O4/c1-14-11-21(25-4)19(13-23)15(2)18(14)8-10-22(3)9-7-16-12-17(24)5-6-20(16)26-22/h5-7,9,11-12,23-24H,8,10,13H2,1-4H3/t22-/m0/s1

AuxInfo 1/0/N:16,17,18,19,2,1,13,20,14,22,4,3,21,6,7,5,11,8,9,10,12,15,25,24,26,23/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;;s6d7;s7;s1d5;s2d3;s4d9;s5;d13;s14;s6;s7;s15;;s8;s9;s15s20;s10s15;s11;s21;s12s19;s1;s2;s3;s4;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;9.2345,-.9047,0;1.736,-.0012,0;8.2449,-.7282,0;8.5496,.9798,0;7.9075,.2132,0;9.5392,.8033,0;1.7374,1.0057,0;;9.8866,-.1399,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;7.5995,-1.492,0;8.2081,1.9197,0;3.8219,1.9422,0;11.2112,-1.2558,0;6.1847,.5205,0;10.1812,1.57,0;5.2002,.6961,0;2.6052,1.5109,0;-.8653,-.5013,0;10.8233,2.3366,0;10.8711,-.3155,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;9.4032,-1.3754,0;2.6012,-1.0032,0;3.9084,-.2548,0;7.2176,-1.1693,0;7.9814,-1.8147,0;7.2768,-1.8739,0;8.678,2.0905,0;7.7381,1.749,0;8.0373,2.3897,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;10.7411,-1.4259,0;11.6814,-1.0858,0;11.3813,-1.726,0;6.0969,.0283,0;6.2725,1.0127,0;10.5645,1.249,0;9.7979,1.891,0;5.288,1.1883,0;5.1124,.2039,0;-.8646,-1.0013,0;11.3157,2.2503,0;

Duplicates ChEBI183072_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183072_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183072_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183072_s0.sdf

Formula	C₂₂H₂₆O₄
MW	354.45
InChIKey	NSRDRTYZFNOWIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.307
PSA	58.92
MR	104.432
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.8091
PM7_Total_Energy_ev	-4234.04619
PM7_Electronic_Energy_ev	-34642.75193
PM7_Dipole_Debye	2.89646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	376.41
PM7_COSMO_Volue_cubic_ang	444.75
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	2.5294793318233295
OPENEYE_Name	(2~{R})-2-[2-[3-(hydroxymethyl)-4-methoxy-2,6-dimethyl-phenyl]ethyl]-2-methyl-chromen-6-ol
SMILES	c1cc(cc2c1OC(C=C2)(C)CCc3c(cc(c(c3C)CO)OC)C)O
Canonical_SMILES	COc1cc(C)c(c(c1CO)C)CC[C@]1(C)C=Cc2c(O1)ccc(c2)O
InChI	1/C22H26O4/c1-14-11-21(25-4)19(13-23)15(2)18(14)8-10-22(3)9-7-16-12-17(24)5-6-20(16)26-22/h5-7,9,11-12,23-24H,8,10,13H2,1-4H3
InChI_3D	1S/C22H26O4/c1-14-11-21(25-4)19(13-23)15(2)18(14)8-10-22(3)9-7-16-12-17(24)5-6-20(16)26-22/h5-7,9,11-12,23-24H,8,10,13H2,1-4H3/t22-/m0/s1
AuxInfo	1/0/N:16,17,18,19,2,1,13,20,14,22,4,3,21,6,7,5,11,8,9,10,12,15,25,24,26,23/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;;s6d7;s7;s1d5;s2d3;s4d9;s5;d13;s14;s6;s7;s15;;s8;s9;s15s20;s10s15;s11;s21;s12s19;s1;s2;s3;s4;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;9.2345,-.9047,0;1.736,-.0012,0;8.2449,-.7282,0;8.5496,.9798,0;7.9075,.2132,0;9.5392,.8033,0;1.7374,1.0057,0;;9.8866,-.1399,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;7.5995,-1.492,0;8.2081,1.9197,0;3.8219,1.9422,0;11.2112,-1.2558,0;6.1847,.5205,0;10.1812,1.57,0;5.2002,.6961,0;2.6052,1.5109,0;-.8653,-.5013,0;10.8233,2.3366,0;10.8711,-.3155,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;9.4032,-1.3754,0;2.6012,-1.0032,0;3.9084,-.2548,0;7.2176,-1.1693,0;7.9814,-1.8147,0;7.2768,-1.8739,0;8.678,2.0905,0;7.7381,1.749,0;8.0373,2.3897,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;10.7411,-1.4259,0;11.6814,-1.0858,0;11.3813,-1.726,0;6.0969,.0283,0;6.2725,1.0127,0;10.5645,1.249,0;9.7979,1.891,0;5.288,1.1883,0;5.1124,.2039,0;-.8646,-1.0013,0;11.3157,2.2503,0;
Duplicates	ChEBI183072_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183072_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183072_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183072_s0.sdf