CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184313_s0 (99051)

Formula C₁₆H₂₀O₂

MW 244.33

InChIKey WWURLIFAPMWLBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.3029

PSA 29.46

MR 76.147

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.57348

PM7_Total_Energy_ev -2825.45308

PM7_Electronic_Energy_ev -19835.51027

PM7_Dipole_Debye 1.39873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 291.36

PM7_COSMO_Volue_cubic_ang 322.67

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.4005

PM7_Electronigativity_ev 4.4005

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 2.3797960243332925

OPENEYE_Name (2~{S})-2-methyl-2-(4-methylpent-3-enyl)chromen-8-ol

SMILES c1cc2c(c(c1)O)OC(C=C2)(C)CCC=C(C)C

Canonical_SMILES CC(=CCC[C@@]1(C)C=Cc2c(O1)c(O)ccc2)C

InChI 1/C16H20O2/c1-12(2)6-5-10-16(3)11-9-13-7-4-8-14(17)15(13)18-16/h4,6-9,11,17H,5,10H2,1-3H3

InChI_3D 1S/C16H20O2/c1-12(2)6-5-10-16(3)11-9-13-7-4-8-14(17)15(13)18-16/h4,6-9,11,17H,5,10H2,1-3H3/t16-/m0/s1

AuxInfo 1/0/N:12,13,14,1,15,9,2,3,7,16,8,10,4,6,5,11,18,17/E:(1,2)/rA:38cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;;d9;s8;s10;s10;s11;s9;s11s15;s5s11;s6;s1;s2;s3;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;7.1691,.3449,0;7.5093,-.5955,0;3.4774,1.0034,0;8.4937,-.7711,0;6.865,-1.3603,0;4.0803,2.6463,0;6.1847,.5205,0;5.2002,.6961,0;2.6052,1.5109,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;7.4913,.7273,0;8.5815,-.2789,0;8.4059,-1.2633,0;8.986,-.8589,0;7.2474,-1.6824,0;6.4826,-1.0381,0;6.5428,-1.7426,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;6.0969,.0283,0;6.2725,1.0127,0;5.288,1.1883,0;5.1124,.2039,0;.4345,2.7636,0;

Duplicates ChEBI184313_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184313_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184313_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184313_s0.sdf

Formula	C₁₆H₂₀O₂
MW	244.33
InChIKey	WWURLIFAPMWLBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.3029
PSA	29.46
MR	76.147
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.57348
PM7_Total_Energy_ev	-2825.45308
PM7_Electronic_Energy_ev	-19835.51027
PM7_Dipole_Debye	1.39873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	291.36
PM7_COSMO_Volue_cubic_ang	322.67
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.4005
PM7_Electronigativity_ev	4.4005
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	2.3797960243332925
OPENEYE_Name	(2~{S})-2-methyl-2-(4-methylpent-3-enyl)chromen-8-ol
SMILES	c1cc2c(c(c1)O)OC(C=C2)(C)CCC=C(C)C
Canonical_SMILES	CC(=CCC[C@@]1(C)C=Cc2c(O1)c(O)ccc2)C
InChI	1/C16H20O2/c1-12(2)6-5-10-16(3)11-9-13-7-4-8-14(17)15(13)18-16/h4,6-9,11,17H,5,10H2,1-3H3
InChI_3D	1S/C16H20O2/c1-12(2)6-5-10-16(3)11-9-13-7-4-8-14(17)15(13)18-16/h4,6-9,11,17H,5,10H2,1-3H3/t16-/m0/s1
AuxInfo	1/0/N:12,13,14,1,15,9,2,3,7,16,8,10,4,6,5,11,18,17/E:(1,2)/rA:38cCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;;d9;s8;s10;s10;s11;s9;s11s15;s5s11;s6;s1;s2;s3;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;7.1691,.3449,0;7.5093,-.5955,0;3.4774,1.0034,0;8.4937,-.7711,0;6.865,-1.3603,0;4.0803,2.6463,0;6.1847,.5205,0;5.2002,.6961,0;2.6052,1.5109,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;7.4913,.7273,0;8.5815,-.2789,0;8.4059,-1.2633,0;8.986,-.8589,0;7.2474,-1.6824,0;6.4826,-1.0381,0;6.5428,-1.7426,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;6.0969,.0283,0;6.2725,1.0127,0;5.288,1.1883,0;5.1124,.2039,0;.4345,2.7636,0;
Duplicates	ChEBI184313_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184313_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184313_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184313_s0.sdf