CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192839 (106355)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey FRNIMDDQCZHAFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.2114

PSA 46.53

MR 69.1158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.83503

PM7_Total_Energy_ev -2998.14326

PM7_Electronic_Energy_ev -21978.24345

PM7_Dipole_Debye 6.26592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.745

PM7_LUMO_Energy_ev -0.178

PM7_COSMO_Area_square_ang 259.9

PM7_COSMO_Volue_cubic_ang 310.8

PM7_Electron_Affinity_ev 0.178

PM7_Ionization_Energy_ev 9.745

PM7_Energy_Gap_ev 9.567

PM7_Global_Hardness_ev 4.7835

PM7_Global_Softness_ev 0.20905194940942826

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.195875

PM7_Electrophilicity_ev 2.5730618009825443

OPENEYE_Name (3~{a}~{R},5~{S},8~{R},8~{a}~{R},9~{a}~{R})-8-hydroxy-5,8~{a}-dimethyl-3-methylene-5,6,7,8,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f]benzofuran-2-one

SMILES C1=C2C(CCC(C2(CC3C1C(=C)C(=O)O3)C)O)C

Canonical_SMILES O=C1O[C@H]2[C@@H](C1=C)C=C1[C@](C2)(C)[C@H](O)CC[C@@H]1C

InChI 1/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3

InChI_3D 1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1

AuxInfo 1/0/N:14,5,15,6,7,1,8,10,3,9,2,11,12,4,13,18,16,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;s6;;s1s3;s2s6;s8s9;s7;s2s8s12;s10;s13;d4;s4s11;s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;/rC:2.6071,-.5099,0;1.744,-.0048,0;4.4389,-.3208,0;5.0282,.4889,0;4.7472,-1.2721,0;;.0051,1.0096,0;2.6189,1.5014,0;3.4868,-.0107,0;.8671,-.5065,0;3.4876,.9907,0;.8772,1.5129,0;1.7499,1.0008,0;1.5066,-1.2753,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;-.2444,2.8563,0;2.6038,-1.0099,0;5.2362,-1.3764,0;4.4123,-1.6434,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9245,0;-.1651,1.4798,0;2.2988,1.8855,0;2.9424,1.8826,0;3.537,-.5082,0;.5439,-.888,0;3.0535,.7426,0;1.2004,1.8944,0;1.891,-.9556,0;1.1222,-1.595,0;1.8263,-1.6597,0;1.1279,.0718,0;.6335,.941,0;.446,.2592,0;-.0722,3.3257,0;

Duplicates ChEBI192839

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192839.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192839.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192839.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	FRNIMDDQCZHAFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.2114
PSA	46.53
MR	69.1158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.83503
PM7_Total_Energy_ev	-2998.14326
PM7_Electronic_Energy_ev	-21978.24345
PM7_Dipole_Debye	6.26592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.745
PM7_LUMO_Energy_ev	-0.178
PM7_COSMO_Area_square_ang	259.9
PM7_COSMO_Volue_cubic_ang	310.8
PM7_Electron_Affinity_ev	0.178
PM7_Ionization_Energy_ev	9.745
PM7_Energy_Gap_ev	9.567
PM7_Global_Hardness_ev	4.7835
PM7_Global_Softness_ev	0.20905194940942826
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.195875
PM7_Electrophilicity_ev	2.5730618009825443
OPENEYE_Name	(3~{a}~{R},5~{S},8~{R},8~{a}~{R},9~{a}~{R})-8-hydroxy-5,8~{a}-dimethyl-3-methylene-5,6,7,8,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f]benzofuran-2-one
SMILES	C1=C2C(CCC(C2(CC3C1C(=C)C(=O)O3)C)O)C
Canonical_SMILES	O=C1O[C@H]2[C@@H](C1=C)C=C1[C@](C2)(C)[C@H](O)CC[C@@H]1C
InChI	1/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3
InChI_3D	1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1
AuxInfo	1/0/N:14,5,15,6,7,1,8,10,3,9,2,11,12,4,13,18,16,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;s6;;s1s3;s2s6;s8s9;s7;s2s8s12;s10;s13;d4;s4s11;s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;/rC:2.6071,-.5099,0;1.744,-.0048,0;4.4389,-.3208,0;5.0282,.4889,0;4.7472,-1.2721,0;;.0051,1.0096,0;2.6189,1.5014,0;3.4868,-.0107,0;.8671,-.5065,0;3.4876,.9907,0;.8772,1.5129,0;1.7499,1.0008,0;1.5066,-1.2753,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;-.2444,2.8563,0;2.6038,-1.0099,0;5.2362,-1.3764,0;4.4123,-1.6434,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9245,0;-.1651,1.4798,0;2.2988,1.8855,0;2.9424,1.8826,0;3.537,-.5082,0;.5439,-.888,0;3.0535,.7426,0;1.2004,1.8944,0;1.891,-.9556,0;1.1222,-1.595,0;1.8263,-1.6597,0;1.1279,.0718,0;.6335,.941,0;.446,.2592,0;-.0722,3.3257,0;
Duplicates	ChEBI192839
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192839.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192839.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192839.sdf