CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177865 (94109)

Formula C₁₇H₁₈O₂

MW 254.33

InChIKey YKSSSKBJDZDZTD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 4.3073

PSA 18.46

MR 78.811

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.64603

PM7_Total_Energy_ev -2920.1782

PM7_Electronic_Energy_ev -19801.14236

PM7_Dipole_Debye 0.68895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 305.7

PM7_COSMO_Volue_cubic_ang 330.11

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 2.3809179818962516

OPENEYE_Name 1-benzyloxy-2-methoxy-4-[(~{E})-prop-1-enyl]benzene

SMILES c1ccc(cc1)COc2ccc(cc2OC)C=CC

Canonical_SMILES C/C=C/c1ccc(c(c1)OC)OCc1ccccc1

InChI 1/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3

InChI_3D 1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3+

AuxInfo 1/0/N:15,16,14,1,2,3,13,5,6,4,7,8,17,9,10,11,12,18,19/E:(5,6)(8,9)/rA:37nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;s9;w13;s14;;s10;s12s16;s11s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,4.0052,0;-1.738,6.0104,0;-2.607,5.5052,0;0,2.0104,0;-.866,4.5104,0;-.8631,5.5155,0;-3.4752,6.0014,0;-3.4796,7.0014,0;-4.3478,7.4976,0;-.0015,7.0181,0;0,3.0104,0;.0015,6.0181,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.2539,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.5052,0;-1.7409,6.5104,0;-3.9071,5.7495,0;-3.0477,7.2533,0;-4.0997,7.9317,0;-4.5959,7.0635,0;-4.7819,7.7457,0;-.5015,7.0166,0;.4985,7.0196,0;-.0029,7.5181,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI177865;ChEBI186980

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177865.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177865.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177865.sdf

Formula	C₁₇H₁₈O₂
MW	254.33
InChIKey	YKSSSKBJDZDZTD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	4.3073
PSA	18.46
MR	78.811
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.64603
PM7_Total_Energy_ev	-2920.1782
PM7_Electronic_Energy_ev	-19801.14236
PM7_Dipole_Debye	0.68895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	305.7
PM7_COSMO_Volue_cubic_ang	330.11
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	2.3809179818962516
OPENEYE_Name	1-benzyloxy-2-methoxy-4-[(~{E})-prop-1-enyl]benzene
SMILES	c1ccc(cc1)COc2ccc(cc2OC)C=CC
Canonical_SMILES	C/C=C/c1ccc(c(c1)OC)OCc1ccccc1
InChI	1/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3
InChI_3D	1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3+
AuxInfo	1/0/N:15,16,14,1,2,3,13,5,6,4,7,8,17,9,10,11,12,18,19/E:(5,6)(8,9)/rA:37nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;s9;w13;s14;;s10;s12s16;s11s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6011,4.5052,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7351,4.0052,0;-1.738,6.0104,0;-2.607,5.5052,0;0,2.0104,0;-.866,4.5104,0;-.8631,5.5155,0;-3.4752,6.0014,0;-3.4796,7.0014,0;-4.3478,7.4976,0;-.0015,7.0181,0;0,3.0104,0;.0015,6.0181,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0334,4.2539,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7343,3.5052,0;-1.7409,6.5104,0;-3.9071,5.7495,0;-3.0477,7.2533,0;-4.0997,7.9317,0;-4.5959,7.0635,0;-4.7819,7.7457,0;-.5015,7.0166,0;.4985,7.0196,0;-.0029,7.5181,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI177865;ChEBI186980
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177865.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177865.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177865.sdf