CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183071_s0 (97948)

Formula C₂₂H₂₈O₄

MW 356.46

InChIKey OFNWUGJIJSJHLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 4.4976

PSA 69.92

MR 106.846

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.41249

PM7_Total_Energy_ev -4261.14192

PM7_Electronic_Energy_ev -34932.52431

PM7_Dipole_Debye 0.85952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 384.34

PM7_COSMO_Volue_cubic_ang 461.74

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 2.3641581716156184

OPENEYE_Name 2-[(~{Z},3~{R})-5-[3-(hydroxymethyl)-4-methoxy-2,6-dimethyl-phenyl]-3-methyl-pent-1-enyl]benzene-1,4-diol

SMILES c1cc(c(cc1O)C=CC(C)CCc2c(cc(c(c2C)CO)OC)C)O

Canonical_SMILES COc1cc(C)c(c(c1CO)C)CC[C@H](/C=Cc1cc(O)ccc1O)C

InChI 1/C22H28O4/c1-14(5-7-17-12-18(24)8-10-21(17)25)6-9-19-15(2)11-22(26-4)20(13-23)16(19)3/h5,7-8,10-12,14,23-25H,6,9,13H2,1-4H3

InChI_3D 1S/C22H28O4/c1-14(5-7-17-12-18(24)8-10-21(17)25)6-9-19-15(2)11-22(26-4)20(13-23)16(19)3/h5,7-8,10-12,14,23-25H,6,9,13H2,1-4H3/b7-5-/t14-/m0/s1

AuxInfo 1/0/N:17,15,16,18,14,21,13,1,19,2,4,3,20,22,6,7,5,10,8,9,11,12,25,23,24,26/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;;s6d7;s7;s1d3;s2d5;s4d9;s5;w13;s6;s7;;;s8;s9;s19;s14s17s21;s10;s11;s20;s12s18;s1;s2;s3;s4;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-.3869,6.9721,0;.8675,1.5027,0;.1131,6.1001,0;1.6182,6.9632,0;1.1131,6.1001,0;1.1182,7.8352,0;;0,2.0104,0;.1131,7.8441,0;1.735,2.0001,0;1.7379,3.0001,0;-.3882,5.2348,0;2.6182,6.9588,0;3.1029,2.6301,0;-1.3844,8.7145,0;1.6106,5.2326,0;1.6233,8.6983,0;2.108,4.3651,0;2.6054,3.4976,0;0,-1,0;0,3.0104,0;2.1284,9.5613,0;-.3844,8.7116,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.8869,6.9721,0;2.1673,1.7489,0;1.3057,3.2514,0;.0444,4.9842,0;-.8208,5.4855,0;-.6389,4.8022,0;2.616,6.4588,0;2.6204,7.4588,0;3.1182,6.9566,0;2.6691,2.3814,0;3.5366,2.8788,0;3.3516,2.1963,0;-1.3859,8.2145,0;-1.3829,9.2145,0;-1.8844,8.716,0;1.1768,4.9839,0;2.0443,5.4813,0;1.1917,8.9508,0;2.0548,8.4457,0;1.6743,4.1164,0;2.5418,4.6138,0;3.0392,3.7463,0;.433,-1.25,0;-.433,3.2604,0;1.8809,9.9958,0;

Duplicates ChEBI183071_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183071_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183071_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183071_s0.sdf

Formula	C₂₂H₂₈O₄
MW	356.46
InChIKey	OFNWUGJIJSJHLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	4.4976
PSA	69.92
MR	106.846
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.41249
PM7_Total_Energy_ev	-4261.14192
PM7_Electronic_Energy_ev	-34932.52431
PM7_Dipole_Debye	0.85952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	384.34
PM7_COSMO_Volue_cubic_ang	461.74
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	2.3641581716156184
OPENEYE_Name	2-[(~{Z},3~{R})-5-[3-(hydroxymethyl)-4-methoxy-2,6-dimethyl-phenyl]-3-methyl-pent-1-enyl]benzene-1,4-diol
SMILES	c1cc(c(cc1O)C=CC(C)CCc2c(cc(c(c2C)CO)OC)C)O
Canonical_SMILES	COc1cc(C)c(c(c1CO)C)CC[C@H](/C=Cc1cc(O)ccc1O)C
InChI	1/C22H28O4/c1-14(5-7-17-12-18(24)8-10-21(17)25)6-9-19-15(2)11-22(26-4)20(13-23)16(19)3/h5,7-8,10-12,14,23-25H,6,9,13H2,1-4H3
InChI_3D	1S/C22H28O4/c1-14(5-7-17-12-18(24)8-10-21(17)25)6-9-19-15(2)11-22(26-4)20(13-23)16(19)3/h5,7-8,10-12,14,23-25H,6,9,13H2,1-4H3/b7-5-/t14-/m0/s1
AuxInfo	1/0/N:17,15,16,18,14,21,13,1,19,2,4,3,20,22,6,7,5,10,8,9,11,12,25,23,24,26/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;;s6d7;s7;s1d3;s2d5;s4d9;s5;w13;s6;s7;;;s8;s9;s19;s14s17s21;s10;s11;s20;s12s18;s1;s2;s3;s4;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;-.3869,6.9721,0;.8675,1.5027,0;.1131,6.1001,0;1.6182,6.9632,0;1.1131,6.1001,0;1.1182,7.8352,0;;0,2.0104,0;.1131,7.8441,0;1.735,2.0001,0;1.7379,3.0001,0;-.3882,5.2348,0;2.6182,6.9588,0;3.1029,2.6301,0;-1.3844,8.7145,0;1.6106,5.2326,0;1.6233,8.6983,0;2.108,4.3651,0;2.6054,3.4976,0;0,-1,0;0,3.0104,0;2.1284,9.5613,0;-.3844,8.7116,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.8869,6.9721,0;2.1673,1.7489,0;1.3057,3.2514,0;.0444,4.9842,0;-.8208,5.4855,0;-.6389,4.8022,0;2.616,6.4588,0;2.6204,7.4588,0;3.1182,6.9566,0;2.6691,2.3814,0;3.5366,2.8788,0;3.3516,2.1963,0;-1.3859,8.2145,0;-1.3829,9.2145,0;-1.8844,8.716,0;1.1768,4.9839,0;2.0443,5.4813,0;1.1917,8.9508,0;2.0548,8.4457,0;1.6743,4.1164,0;2.5418,4.6138,0;3.0392,3.7463,0;.433,-1.25,0;-.433,3.2604,0;1.8809,9.9958,0;
Duplicates	ChEBI183071_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183071_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183071_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183071_s0.sdf