CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185058 (99725)

Formula C₁₇H₁₈O₃

MW 270.33

InChIKey JMZFKVHPHJWAFE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.7755

PSA 38.69

MR 78.561

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.70647

PM7_Total_Energy_ev -3216.65379

PM7_Electronic_Energy_ev -22387.74599

PM7_Dipole_Debye 1.98799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.028

PM7_COSMO_Area_square_ang 299.24

PM7_COSMO_Volue_cubic_ang 329.62

PM7_Electron_Affinity_ev 0.028

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.3275

PM7_Electronigativity_ev 4.3275

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.1778411733922547

OPENEYE_Name 4-[(2~{S})-7-methoxy-8-methyl-chroman-2-yl]phenol

SMILES c1cc(ccc1C2CCc3ccc(c(c3O2)C)OC)O

Canonical_SMILES COc1ccc2c(c1C)O[C@@H](CC2)c1ccc(cc1)O

InChI 1/C17H18O3/c1-11-15(19-2)9-5-13-6-10-16(20-17(11)13)12-3-7-14(18)8-4-12/h3-5,7-9,16,18H,6,10H2,1-2H3

InChI_3D 1S/C17H18O3/c1-11-15(19-2)9-5-13-6-10-16(20-17(11)13)12-3-7-14(18)8-4-12/h3-5,7-9,16,18H,6,10H2,1-2H3/t16-/m0/s1

AuxInfo 1/0/N:16,17,1,2,3,13,4,5,6,14,9,7,8,11,12,15,10,19,20,18/E:(3,4)(7,8)/rA:38cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;d8s9;s4d5;s6d9;s8;s13;s7s14;s9;;s10s15;s11;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;3.5253,3.6518,0;5.1541,3.054,0;;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;-1.732,1.0005,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.5388,5.1521,0;

Duplicates ChEBI185058

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185058.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185058.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185058.sdf

Formula	C₁₇H₁₈O₃
MW	270.33
InChIKey	JMZFKVHPHJWAFE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.7755
PSA	38.69
MR	78.561
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.70647
PM7_Total_Energy_ev	-3216.65379
PM7_Electronic_Energy_ev	-22387.74599
PM7_Dipole_Debye	1.98799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.028
PM7_COSMO_Area_square_ang	299.24
PM7_COSMO_Volue_cubic_ang	329.62
PM7_Electron_Affinity_ev	0.028
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.3275
PM7_Electronigativity_ev	4.3275
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.1778411733922547
OPENEYE_Name	4-[(2~{S})-7-methoxy-8-methyl-chroman-2-yl]phenol
SMILES	c1cc(ccc1C2CCc3ccc(c(c3O2)C)OC)O
Canonical_SMILES	COc1ccc2c(c1C)O[C@@H](CC2)c1ccc(cc1)O
InChI	1/C17H18O3/c1-11-15(19-2)9-5-13-6-10-16(20-17(11)13)12-3-7-14(18)8-4-12/h3-5,7-9,16,18H,6,10H2,1-2H3
InChI_3D	1S/C17H18O3/c1-11-15(19-2)9-5-13-6-10-16(20-17(11)13)12-3-7-14(18)8-4-12/h3-5,7-9,16,18H,6,10H2,1-2H3/t16-/m0/s1
AuxInfo	1/0/N:16,17,1,2,3,13,4,5,6,14,9,7,8,11,12,15,10,19,20,18/E:(3,4)(7,8)/rA:38cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;d8s9;s4d5;s6d9;s8;s13;s7s14;s9;;s10s15;s11;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;3.5253,3.6518,0;5.1541,3.054,0;;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;-1.732,1.0005,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.5388,5.1521,0;
Duplicates	ChEBI185058
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185058.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185058.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185058.sdf