CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183373_s0 (98185)

Formula C₁₇H₂₂O₂

MW 258.36

InChIKey VZJBWZFFBJMJSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

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 3.6

logP 4.6113

PSA 29.46

MR 81.113

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.43247

PM7_Total_Energy_ev -2975.91699

PM7_Electronic_Energy_ev -21626.20993

PM7_Dipole_Debye 1.12899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -0.064

PM7_COSMO_Area_square_ang 308.82

PM7_COSMO_Volue_cubic_ang 345.94

PM7_Electron_Affinity_ev 0.064

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -4.333

PM7_Electronigativity_ev 4.333

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 2.198979737643476

OPENEYE_Name (2~{R})-2,7-dimethyl-2-(4-methylpent-3-enyl)chromen-5-ol

SMILES c1c(cc(c2c1OC(C=C2)(C)CCC=C(C)C)O)C

Canonical_SMILES CC(=CCC[C@]1(C)C=Cc2c(O1)cc(cc2O)C)C

InChI 1/C17H22O2/c1-12(2)6-5-8-17(4)9-7-14-15(18)10-13(3)11-16(14)19-17/h6-7,9-11,18H,5,8H2,1-4H3

InChI_3D 1S/C17H22O2/c1-12(2)6-5-8-17(4)9-7-14-15(18)10-13(3)11-16(14)19-17/h6-7,9-11,18H,5,8H2,1-4H3/t17-/m1/s1

AuxInfo 1/0/N:13,14,12,15,16,9,7,17,8,2,1,10,4,3,6,5,11,19,18/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;d7;;d9;s8;s4;s10;s10;s11;s9;s11s16;s5s11;s6;s1;s2;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;/rC:.868,1.5138,0;;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;6.4308,.4766,0;7.0751,1.2414,0;3.4774,1.0034,0;-.8675,1.5031,0;6.7349,2.1817,0;8.0596,1.0657,0;4.0803,2.6463,0;5.4463,.6522,0;4.4619,.8278,0;2.6052,1.5109,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;6.6009,.0064,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;6.2648,2.0116,0;7.2051,2.3518,0;6.5649,2.6519,0;8.1474,1.558,0;7.9717,.5735,0;8.5518,.9779,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.3585,.16,0;5.5341,1.1444,0;4.5497,1.32,0;4.3741,.3356,0;1.3004,-1.748,0;

Duplicates ChEBI183373_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183373_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183373_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183373_s0.sdf

Formula	C₁₇H₂₂O₂
MW	258.36
InChIKey	VZJBWZFFBJMJSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
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	3.6
logP	4.6113
PSA	29.46
MR	81.113
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.43247
PM7_Total_Energy_ev	-2975.91699
PM7_Electronic_Energy_ev	-21626.20993
PM7_Dipole_Debye	1.12899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-0.064
PM7_COSMO_Area_square_ang	308.82
PM7_COSMO_Volue_cubic_ang	345.94
PM7_Electron_Affinity_ev	0.064
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-4.333
PM7_Electronigativity_ev	4.333
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	2.198979737643476
OPENEYE_Name	(2~{R})-2,7-dimethyl-2-(4-methylpent-3-enyl)chromen-5-ol
SMILES	c1c(cc(c2c1OC(C=C2)(C)CCC=C(C)C)O)C
Canonical_SMILES	CC(=CCC[C@]1(C)C=Cc2c(O1)cc(cc2O)C)C
InChI	1/C17H22O2/c1-12(2)6-5-8-17(4)9-7-14-15(18)10-13(3)11-16(14)19-17/h6-7,9-11,18H,5,8H2,1-4H3
InChI_3D	1S/C17H22O2/c1-12(2)6-5-8-17(4)9-7-14-15(18)10-13(3)11-16(14)19-17/h6-7,9-11,18H,5,8H2,1-4H3/t17-/m1/s1
AuxInfo	1/0/N:13,14,12,15,16,9,7,17,8,2,1,10,4,3,6,5,11,19,18/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;d7;;d9;s8;s4;s10;s10;s11;s9;s11s16;s5s11;s6;s1;s2;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;/rC:.868,1.5138,0;;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;6.4308,.4766,0;7.0751,1.2414,0;3.4774,1.0034,0;-.8675,1.5031,0;6.7349,2.1817,0;8.0596,1.0657,0;4.0803,2.6463,0;5.4463,.6522,0;4.4619,.8278,0;2.6052,1.5109,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;6.6009,.0064,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;6.2648,2.0116,0;7.2051,2.3518,0;6.5649,2.6519,0;8.1474,1.558,0;7.9717,.5735,0;8.5518,.9779,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.3585,.16,0;5.5341,1.1444,0;4.5497,1.32,0;4.3741,.3356,0;1.3004,-1.748,0;
Duplicates	ChEBI183373_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183373_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183373_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183373_s0.sdf