CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5676 (2429)

Formula C₁₆H₁₈O₃

MW 258.32

InChIKey CEVWVTGBJBHAMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.2097

PSA 35.53

MR 74.049

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.38915

PM7_Total_Energy_ev -3094.00755

PM7_Electronic_Energy_ev -21747.37813

PM7_Dipole_Debye 6.71122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 283.09

PM7_COSMO_Volue_cubic_ang 315.56

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.7787098312545853

OPENEYE_Name (3~{a}~{S},5~{R})-7-methoxy-1,5,8-trimethyl-4,5-dihydro-3~{a}~{H}-benzo[e]benzofuran-2-one

SMILES c1c2c(cc(c1C)OC)C(CC3C2=C(C(=O)O3)C)C

Canonical_SMILES COc1cc2[C@H](C)C[C@H]3C(=C(C)C(=O)O3)c2cc1C

InChI 1/C16H18O3/c1-8-6-14-15(10(3)16(17)19-14)12-5-9(2)13(18-4)7-11(8)12/h5,7-8,14H,6H2,1-4H3

InChI_3D 1S/C16H18O3/c1-8-6-14-15(10(3)16(17)19-14)12-5-9(2)13(18-4)7-11(8)12/h5,7-8,14H,6H2,1-4H3/t8-,14+/m1/s1

AuxInfo 1/0/N:15,13,14,16,1,10,2,11,5,8,4,3,6,12,7,9,17,19,18/rA:37cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;;s4s10;s7s10;s5;s8;s11;;d9;s9s12;s6s16;s1;s2;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;;2.6012,1.5124,0;2.814,2.4976,0;3.817,2.5999,0;3.4748,.0022,0;2.6038,-.4989,0;3.4726,1.0054,0;-.8675,1.5031,0;2.1472,3.2429,0;3.7279,-1.8401,0;-2.381,-.3784,0;4.3198,3.4643,0;4.224,1.6775,0;-1.5143,-.8772,0;.8679,2.0134,0;.8677,-.9978,0;3.9671,.0895,0;3.6457,-.4677,0;2.2825,-.882,0;3.0394,.7556,0;-1.1162,1.0694,0;-1.3012,1.7518,0;-.6187,1.9368,0;1.7746,2.9095,0;2.5199,3.5763,0;1.8139,3.6155,0;3.3447,-2.1613,0;4.1111,-1.519,0;4.0491,-2.2234,0;-2.6304,-.8118,0;-2.8144,-.129,0;-2.1316,.055,0;

Duplicates ChEBI5676

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5676.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5676.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5676.sdf

Formula	C₁₆H₁₈O₃
MW	258.32
InChIKey	CEVWVTGBJBHAMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.2097
PSA	35.53
MR	74.049
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.38915
PM7_Total_Energy_ev	-3094.00755
PM7_Electronic_Energy_ev	-21747.37813
PM7_Dipole_Debye	6.71122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	283.09
PM7_COSMO_Volue_cubic_ang	315.56
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.7787098312545853
OPENEYE_Name	(3~{a}~{S},5~{R})-7-methoxy-1,5,8-trimethyl-4,5-dihydro-3~{a}~{H}-benzo[e]benzofuran-2-one
SMILES	c1c2c(cc(c1C)OC)C(CC3C2=C(C(=O)O3)C)C
Canonical_SMILES	COc1cc2[C@H](C)C[C@H]3C(=C(C)C(=O)O3)c2cc1C
InChI	1/C16H18O3/c1-8-6-14-15(10(3)16(17)19-14)12-5-9(2)13(18-4)7-11(8)12/h5,7-8,14H,6H2,1-4H3
InChI_3D	1S/C16H18O3/c1-8-6-14-15(10(3)16(17)19-14)12-5-9(2)13(18-4)7-11(8)12/h5,7-8,14H,6H2,1-4H3/t8-,14+/m1/s1
AuxInfo	1/0/N:15,13,14,16,1,10,2,11,5,8,4,3,6,12,7,9,17,19,18/rA:37cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;s8;;s4s10;s7s10;s5;s8;s11;;d9;s9s12;s6s16;s1;s2;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;;2.6012,1.5124,0;2.814,2.4976,0;3.817,2.5999,0;3.4748,.0022,0;2.6038,-.4989,0;3.4726,1.0054,0;-.8675,1.5031,0;2.1472,3.2429,0;3.7279,-1.8401,0;-2.381,-.3784,0;4.3198,3.4643,0;4.224,1.6775,0;-1.5143,-.8772,0;.8679,2.0134,0;.8677,-.9978,0;3.9671,.0895,0;3.6457,-.4677,0;2.2825,-.882,0;3.0394,.7556,0;-1.1162,1.0694,0;-1.3012,1.7518,0;-.6187,1.9368,0;1.7746,2.9095,0;2.5199,3.5763,0;1.8139,3.6155,0;3.3447,-2.1613,0;4.1111,-1.519,0;4.0491,-2.2234,0;-2.6304,-.8118,0;-2.8144,-.129,0;-2.1316,.055,0;
Duplicates	ChEBI5676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5676.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5676.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5676.sdf