CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193502_s0 (106833)

Formula C₁₈H₂₀O₄

MW 300.35

InChIKey SNYSOYPEVCTITK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

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 2.72

logP 3.47

PSA 69.92

MR 87.4588

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.51181

PM7_Total_Energy_ev -3661.39455

PM7_Electronic_Energy_ev -26910.70133

PM7_Dipole_Debye 2.58389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 322.35

PM7_COSMO_Volue_cubic_ang 367.29

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 2.5577788623764763

OPENEYE_Name 4-[(~{E},1~{R})-1-hydroxy-3-phenyl-allyl]-5-methoxy-2,6-dimethyl-benzene-1,3-diol

SMILES c1ccc(cc1)C=CC(c2c(c(c(c(c2OC)C)O)C)O)O

Canonical_SMILES COc1c([C@@H](/C=C/c2ccccc2)O)c(O)c(c(c1C)O)C

InChI 1/C18H20O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,14,19-21H,1-3H3

InChI_3D 1S/C18H20O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,14,19-21H,1-3H3/b10-9+/t14-/m1/s1

AuxInfo 1/0/N:15,16,17,1,2,3,4,5,13,14,7,8,6,18,9,10,11,12,21,19,20,22/E:(5,6)(7,8)/rA:42cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;s6;w13;s7;s8;;s9s14;s10;s11;s18;s12s17;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7381,7.0105,0;-.003,7.0155,0;-.866,5.5104,0;-.875,7.5155,0;-1.738,6.0104,0;.0059,6.0104,0;0,3.0104,0;-.866,3.5104,0;-2.6056,7.5079,0;.8601,7.5206,0;2.3886,5.6424,0;-.866,4.5104,0;-.8794,8.5155,0;-2.6033,5.5091,0;.134,4.5104,0;1.5241,5.1399,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-2.3569,7.9417,0;-2.8543,7.0742,0;-3.0393,7.7566,0;.6075,7.9521,0;1.1126,7.0891,0;1.2916,7.7732,0;2.1373,6.0747,0;2.6399,5.2102,0;2.8209,5.8937,0;-1.366,4.5104,0;-1.3135,8.7636,0;-2.6026,5.0091,0;.384,4.9434,0;

Duplicates ChEBI193502_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193502_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193502_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193502_s0.sdf

Formula	C₁₈H₂₀O₄
MW	300.35
InChIKey	SNYSOYPEVCTITK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
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	2.72
logP	3.47
PSA	69.92
MR	87.4588
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.51181
PM7_Total_Energy_ev	-3661.39455
PM7_Electronic_Energy_ev	-26910.70133
PM7_Dipole_Debye	2.58389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	322.35
PM7_COSMO_Volue_cubic_ang	367.29
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	2.5577788623764763
OPENEYE_Name	4-[(~{E},1~{R})-1-hydroxy-3-phenyl-allyl]-5-methoxy-2,6-dimethyl-benzene-1,3-diol
SMILES	c1ccc(cc1)C=CC(c2c(c(c(c(c2OC)C)O)C)O)O
Canonical_SMILES	COc1c([C@@H](/C=C/c2ccccc2)O)c(O)c(c(c1C)O)C
InChI	1/C18H20O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,14,19-21H,1-3H3
InChI_3D	1S/C18H20O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,14,19-21H,1-3H3/b10-9+/t14-/m1/s1
AuxInfo	1/0/N:15,16,17,1,2,3,4,5,13,14,7,8,6,18,9,10,11,12,21,19,20,22/E:(5,6)(7,8)/rA:42cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s8;s7d9;d8s9;s6;w13;s7;s8;;s9s14;s10;s11;s18;s12s17;s1;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7381,7.0105,0;-.003,7.0155,0;-.866,5.5104,0;-.875,7.5155,0;-1.738,6.0104,0;.0059,6.0104,0;0,3.0104,0;-.866,3.5104,0;-2.6056,7.5079,0;.8601,7.5206,0;2.3886,5.6424,0;-.866,4.5104,0;-.8794,8.5155,0;-2.6033,5.5091,0;.134,4.5104,0;1.5241,5.1399,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-2.3569,7.9417,0;-2.8543,7.0742,0;-3.0393,7.7566,0;.6075,7.9521,0;1.1126,7.0891,0;1.2916,7.7732,0;2.1373,6.0747,0;2.6399,5.2102,0;2.8209,5.8937,0;-1.366,4.5104,0;-1.3135,8.7636,0;-2.6026,5.0091,0;.384,4.9434,0;
Duplicates	ChEBI193502_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193502_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193502_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193502_s0.sdf